diff --git a/.gitignore b/.gitignore
new file mode 100644
index 0000000000000000000000000000000000000000..0c9e2900afda92428aa5ce1bb99737415051619d
--- /dev/null
+++ b/.gitignore
@@ -0,0 +1,263 @@
+# =============================================================================
+# Python
+# =============================================================================
+
+# Byte-compiled / optimized / DLL files
+__pycache__/
+*.py[cod]
+*$py.class
+# Distribution / packaging
+.Python
+build/
+develop-eggs/
+dist/
+downloads/
+eggs/
+.eggs/
+lib/
+lib64/
+parts/
+sdist/
+var/
+wheels/
+pip-wheel-metadata/
+share/python-wheels/
+*.egg-info/
+.installed.cfg
+*.egg
+MANIFEST
+
+# PyInstaller
+*.manifest
+*.spec
+
+# Installer logs
+pip-log.txt
+pip-delete-this-directory.txt
+
+# Unit test / coverage reports
+htmlcov/
+.tox/
+.nox/
+.coverage
+.coverage.*
+.cache
+nosetests.xml
+coverage.xml
+*.cover
+*.py,cover
+.hypothesis/
+.pytest_cache/
+
+# Translations
+*.mo
+*.pot
+
+# Sphinx documentation
+docs/_build/
+
+# PyBuilder
+target/
+
+# IPython / Jupyter Notebook
+.ipynb_checkpoints
+*.ipynb_checkpoints/
+profile_default/
+ipython_config.py
+
+# pyenv
+.python-version
+
+# pipenv
+Pipfile.lock
+
+# poetry
+poetry.lock
+
+# PEP 582
+__pypackages__/
+
+# Celery
+celerybeat-schedule
+celerybeat.pid
+
+# SageMath parsed files
+*.sage.py
+
+# Environments
+.env
+.venv
+env/
+venv/
+ENV/
+env.bak/
+venv.bak/
+.conda/
+conda-env/
+
+# Spyder project settings
+.spyderproject.db
+.spyproject
+
+# Rope project settings
+.ropeproject
+
+# mkdocs documentation
+/site
+
+# mypy
+.mypy_cache/
+.dmypy.json
+dmypy.json
+
+# Pyre type checker
+.pyre/
+
+# pytype
+.pytype/
+
+# Cython debug symbols
+cython_debug/
+
+
+# =============================================================================
+# PyTorch / Deep Learning
+# =============================================================================
+
+# Model checkpoints & weights
+*.pt
+*.pth
+*.ckpt
+*.bin
+*.safetensors
+checkpoints/
+saved_models/
+weights/
+pretrained/
+
+# TensorBoard logs
+runs/
+logs/
+tb_logs/
+tensorboard_logs/
+lightning_logs/
+
+# MLflow
+mlruns/
+mlflow/
+
+# Weights & Biases
+wandb/
+
+# Hydra outputs
+outputs/
+multirun/
+.hydra/
+
+# ONNX models
+*.onnx
+
+# TorchScript
+*.torchscript
+
+# CUDA profiling
+*.nvvp
+*.nvprof
+*.qdrep
+
+# Data directories (customize as needed)
+data/raw/
+data/processed/
+data/interim/
+datasets/
+
+# Large result files
+results/
+predictions/
+evaluations/
+
+# Experiment configs with secrets
+secrets.yaml
+secrets.yml
+.secrets
+
+
+# =============================================================================
+# IDE / Editor
+# =============================================================================
+
+# VSCode
+.vscode/
+*.code-workspace
+
+# PyCharm / JetBrains
+.idea/
+*.iml
+*.iws
+*.ipr
+
+# Vim
+*.swp
+*.swo
+*~
+
+# Emacs
+\#*\#
+.\#*
+
+# Sublime Text
+*.sublime-project
+*.sublime-workspace
+
+
+# =============================================================================
+# OS
+# =============================================================================
+
+# macOS
+.DS_Store
+.AppleDouble
+.LSOverride
+._*
+.Spotlight-V100
+.Trashes
+
+# Windows
+Thumbs.db
+ehthumbs.db
+Desktop.ini
+$RECYCLE.BIN/
+*.lnk
+
+# Linux
+*~
+
+
+# =============================================================================
+# Misc
+# =============================================================================
+
+# Compressed files
+*.zip
+*.tar.gz
+*.tar.bz2
+*.rar
+*.7z
+
+# Temporary files
+*.tmp
+*.temp
+*.bak
+*.orig
+
+# Secrets & credentials
+.env.local
+.env.*.local
+*.pem
+*.key
+config/secrets.*
+
+# =============================================================================
+# Project specific
+# =============================================================================
+csp_results/
\ No newline at end of file
diff --git a/config.sh b/config.sh
new file mode 100755
index 0000000000000000000000000000000000000000..c3076ab82182cdacb4e13c95f4b37ea638c07123
--- /dev/null
+++ b/config.sh
@@ -0,0 +1,70 @@
+#!/bin/bash
+# =============================================================================
+# BOMLIP-CSP Configuration File
+# =============================================================================
+# This file contains all configurable parameters for the crystal structure
+# search and generation pipeline. Modify the values below to customize
+# your run.
+# =============================================================================
+
+# -----------------------------------------------------------------------------
+# [Molecular Parameters]
+# SMILES string of the input molecule(s).
+# Use '.' (dot) to separate multiple molecules for co-crystal generation.
+# Example single molecule: "C1CC2=COC=C12"
+# Example co-crystal: "C1CC2=COC=C12.CCO"
+SMILES="C1CC2=COC=C12"
+
+# Number of conformers to generate during the conformer search step.
+# Higher values explore more conformational space but take longer.
+# Set to 0 to skip generation and only load existing conformers.
+GENERATE_CONFORMERS=10
+
+# Number of conformers to actually use for crystal structure generation.
+# Must be <= the number of generated conformers.
+# Set to 0 to skip structure generation.
+USE_CONFORMERS=4
+
+# Number of molecules in the unit cell (Z').
+# Use comma-separated values for multiple molecule types (co-crystal),
+# e.g. "1,1" means 1 copy of each molecule in the asymmetric unit.
+# Use space-separated values for multiple packings, e.g. "1 2".
+MOLECULE_NUM_IN_CELL=1
+
+# -----------------------------------------------------------------------------
+# [Crystal Structure Parameters]
+# Space group numbers for structure generation.
+# Use comma-separated values within a packing, and space-separated
+# values for multiple packings.
+# Example: "14,61" means search space groups P21/c and Pbca in one packing.
+# Example: "14 61" means P21/c in packing 1, Pbca in packing 2.
+SPACE_GROUP_LIST="14,61"
+
+# Prefix name added to the output CIF files.
+# Use space-separated values for multiple packings.
+ADD_NAME="XULDUD"
+
+# Number of crystal structures to generate per (space group, conformer) combination.
+# Use space-separated values for multiple packings.
+NUM_GENERATION=100
+
+# -----------------------------------------------------------------------------
+# [Compute Parameters]
+# Maximum number of parallel workers for structure generation.
+# Should not exceed the number of available CPU cores.
+MAX_WORKERS=16
+
+# -----------------------------------------------------------------------------
+# [Run Mode]
+# Execution mode controlling which steps are performed.
+# Available options:
+# all - Run conformer search followed by structure generation (default)
+# conformer_only - Only perform conformer search
+# structure_only - Skip conformer search, use existing conformers to generate structures
+MODE="all"
+
+# -----------------------------------------------------------------------------
+# [Path Parameters]
+# Directory for storing intermediate conformers and output CIF structures.
+# Relative to the project root directory.
+OUTPUT_DIR="csp_results"
diff --git a/mace-bench/3rdparty/SevenNet/CHANGELOG.md b/mace-bench/3rdparty/SevenNet/CHANGELOG.md
deleted file mode 100644
index 83bbe2d29deea02fe9679d1e44f4c7e1100edd03..0000000000000000000000000000000000000000
--- a/mace-bench/3rdparty/SevenNet/CHANGELOG.md
+++ /dev/null
@@ -1,154 +0,0 @@
-# Changelog
-All notable changes to this project will be documented in this file.
-
-
-## [0.11.1]
-From here, the version of 'main' branch has 'devX' after it diverges from the latest stable version
-
-CLI interface changed in backward-compatible manner. Now `sevenn` has subcommands for
-inference, train, etc
-
-### Added
-- subcommand with some aliases
-- strict e3nn version requirement from __init__.py
-
-### Changed
-- pre-commit uses python3.11
-- cuequivaraiance optional libraries
-- some gitignores
-
-### Fixed
-- Circular import in sevenn.checkpoint (dev0)
-- Fix typing issues
-
-
-## [0.11.0]
-
-Multi-fidelity learning implemented & New pretrained-models
-
-### Added
-- Build multi-fidelity model, SevenNet-MF, based on given modality in the yaml
-- Modality support for sevenn_inference, sevenn_get_modal, and SevenNetCalculator
-- sevenn_cp tool for checkpoint summary, input generation, multi-modal routines
-- Modality append / assign using sevenn_cp
-- Loss weighting for energy, force and stress for corresponding data label
-- Ignore unlabelled data when calculating loss. (e.g. stress data for non-pbc structure)
-- Dict style dataset input for multi-modal and data-weight
-- (experimental) cuEquivariance support
-- Downloading large checkpoints from url (7net-MF-ompa, 7net-omat)
-- D3 wB97M param
-
-### Changed
-- Sort instructions of tensor product in convolution (+ fix flipped w3j coeff of old model)
-- Lazy initialization for `IrrepsLinear` and `SelfConnection*`
-- Checkpoint things using `sevenn/checkpoint.py`
-- e3nn >= 0.5.0, to ensure changed CG coeff later on
-- pandas as dependency
-- old v1 presets are removed, liquid electrolyte fine-tune yaml is added
-
-### Fixed
-- More refactor for shift scale things + few bug fixes
-- Correctly shuffle training set when distributed training is enabled
-- D3 calculator system swap memory error fixed
-- D3 compile uses $HOME/.cache if package directory is not writable
-
-
-## [0.10.4]
-### Added
-- feats: D3 calculator
-### Fixed
-- bug: info dict sharing (therefore energy stress) when structure_list used
-- torch >= 2.5.0 works
-- numpy >= 2.0 works (need more testing)
-### Changed
-- sevennet_calculator.py => calculator
-- fine tunine preset to use original loss function (Huber) and loss weights
-
-
-## [0.10.3]
-### Added
-- SevenNet-l3i5, checkpoint, preset. (keywords: 7net-l3i5, sevennet-l3i5)
-- SevenNet-l3i5 test
-### Changed
-- Now --help do not load unnecessary imports (fast!)
-- README
-
-
-## [0.10.2]
-### Added
-- Accelerated graph build routine if matscipy is installed @hexagonerose
-- matscipy vs. ase neighborlist unit test
-- If valid set is not given but data_divide_ratio is given, validaset is created using random split. (shift, scale, and conv_denoiminator uses original whole statistics)
-### Changed
-- matscipy is included as dependency
-- data_divide_ration defaults to 0.0 (not used)
-### Fixed
-- For torch version >= 2.4.0, Loading graph dataset no more raises warnings.
-- Raise error when unknown element is found (SevenNetCalculator)
-
-## [0.10.1]
-### Added
-- experimental `SevenNetAtomsDataset` which is memory efficient, can be enabled with `dataset_type='atoms'`
-- Save meta data & statistics when the `SevenNetGraphDataset` saves its data.
-### Changed
-- Save checkpoint_0.pth (model before any training)
-- `SevenNetGraphDataset._file_to_graph_list` -> `SevenNetGraphDataset.file_to_graph_list`
-- Refactoring `SevenNetGraphDataset`, skips computing statistics if it is loaded, more detailed logging
-- Prefer use .get when accessing config dict
-### Fixed
-- Fix error when loading `SevenNetGraphDataset` with other types of data (ex: extxyz) in one dataset
-
-
-## [0.10.0]
-SevenNet now have CI workflows using pytest and its coverage is 78%!
-Substantial changes in cli apps and some outputs.
-
-### Added
-- [train_v2]: train_v2, with lots of refactoring + support `load_testset_path`. Original routine is accessible: `sevenn -m train_v1`.
-- [train_v2]: `SevenNetGraphDataset` replaces old `AtomGrpahDataset`, which extends `InMemoryDataset` of PyG.
-- [train_v2]: `sevenn_graph_build` for SevenNetGraphDataset. Previous .sevenn_data is accessible with --legacy option
-- [train_v2]: Any number of additional datasets will be evaluated and recorded if it is given as 'load_{NAME}set_path' key (input.yaml).
-- 'Univ' keyword for 'chemical_species'
-- energy_key, force_key, stress_key options for `sevenn_graph_build`, @thangckt
-- OpenMPI distributed training @thangckt
-### Changed
-- Read EFS of atoms from y_* keys of .info or .arrays dict, instead of caclculator results
-- Now `type_map` and requires_grad is hidden inside `AtomGraphSequential`, and don't need to care about it.
-- `log.sevenn` and `lc.csv` automatically find a safe filename (log0.sevenn, log1.sevenn, ...) to avoid overwriting.
-- [train_v2]: train_v2 loads its training set via `load_trainset_path`, rather than previous `load_dataset_path`.
-- [train_v2]: log.csv -> lc.csv, and columns have no units, (easier to postprocess with it) but still on `log.sevenn`.
-### Fixed
-- [e3gnn_serial]: can continue simulation even when atom tag becomes not consecutive (removing atom dynamically), @gasplant64
-- [e3gnn_parallel]: undefined behavior when there is no atoms to send/recv (for non pbc system)
-- [e3gnn_parallel]: incorrect force/stress in some edge cases (too small simulation cell & 2 process)
-- [e3gnn_parallel]: revert commit 14851ef, now e3gnn_parallel is sane.
-- [e3gnn_*]: += instead of = when saving virial stress and forces @gasplant64
-- Now Logger correctly closes a file.
-- ... and lots of small bugs I found during writing `pytest`.
-
-## [0.9.5]
-### Note
-This version is not stable, but I tag it as v0.9.5 before making further changes.
-LAMMPS `pair_e3gnn_parallel.*` should be re-compiled for the below changes regarding LAMMPS parallel.
-This is the first changelog and may not reflect all the changes.
-### Added
-- Stress compute for LAMMPS sevennet parallel
-- `sevenn_inference` now takes .extxyz input
-- `sevenn_inference` gives MAE error
-- Experimental `sevenn_inference` on the fly graph build option
-### Changed
-- **[Breaking]** Parallel LAMMPS model changed, old deployed parallel models will not work
-- **[Breaking]** Parallel LAMMPS takes the directory of potentials as input. Accordingly, `sevenn_get_model -p` creates a folder with potentials.
-- **[Breaking]** Except for serial LAMMPS models, force and stress are computed from gradients of edge vectors, not positions.
-- Separate interaction block from model build
-- Add typing for most of functions
-- Remove clang pre-commit hook as it breaks lammps pair files
-- `torch.load` with `weights_only=False`
-- Line length limit 80 -> 85
-- Refactor
-### Fixed
-- Correct batch size for SevenNet-0(11July2024)
-
-## [0.9.4] - 2024-08-26
-### Added
-- D3 correction (contributed from dambi3613) for LAMMPS serial
diff --git a/mace-bench/3rdparty/SevenNet/LICENSE b/mace-bench/3rdparty/SevenNet/LICENSE
deleted file mode 100644
index 3877ae0a7ff6f94ac222fd704e112723db776114..0000000000000000000000000000000000000000
--- a/mace-bench/3rdparty/SevenNet/LICENSE
+++ /dev/null
@@ -1,674 +0,0 @@
- GNU GENERAL PUBLIC LICENSE
- Version 3, 29 June 2007
-
- Copyright (C) 2007 Free Software Foundation, Inc.
- Everyone is permitted to copy and distribute verbatim copies
- of this license document, but changing it is not allowed.
-
- Preamble
-
- The GNU General Public License is a free, copyleft license for
-software and other kinds of works.
-
- The licenses for most software and other practical works are designed
-to take away your freedom to share and change the works. By contrast,
-the GNU General Public License is intended to guarantee your freedom to
-share and change all versions of a program--to make sure it remains free
-software for all its users. We, the Free Software Foundation, use the
-GNU General Public License for most of our software; it applies also to
-any other work released this way by its authors. You can apply it to
-your programs, too.
-
- When we speak of free software, we are referring to freedom, not
-price. Our General Public Licenses are designed to make sure that you
-have the freedom to distribute copies of free software (and charge for
-them if you wish), that you receive source code or can get it if you
-want it, that you can change the software or use pieces of it in new
-free programs, and that you know you can do these things.
-
- To protect your rights, we need to prevent others from denying you
-these rights or asking you to surrender the rights. Therefore, you have
-certain responsibilities if you distribute copies of the software, or if
-you modify it: responsibilities to respect the freedom of others.
-
- For example, if you distribute copies of such a program, whether
-gratis or for a fee, you must pass on to the recipients the same
-freedoms that you received. You must make sure that they, too, receive
-or can get the source code. And you must show them these terms so they
-know their rights.
-
- Developers that use the GNU GPL protect your rights with two steps:
-(1) assert copyright on the software, and (2) offer you this License
-giving you legal permission to copy, distribute and/or modify it.
-
- For the developers' and authors' protection, the GPL clearly explains
-that there is no warranty for this free software. For both users' and
-authors' sake, the GPL requires that modified versions be marked as
-changed, so that their problems will not be attributed erroneously to
-authors of previous versions.
-
- Some devices are designed to deny users access to install or run
-modified versions of the software inside them, although the manufacturer
-can do so. This is fundamentally incompatible with the aim of
-protecting users' freedom to change the software. The systematic
-pattern of such abuse occurs in the area of products for individuals to
-use, which is precisely where it is most unacceptable. Therefore, we
-have designed this version of the GPL to prohibit the practice for those
-products. If such problems arise substantially in other domains, we
-stand ready to extend this provision to those domains in future versions
-of the GPL, as needed to protect the freedom of users.
-
- Finally, every program is threatened constantly by software patents.
-States should not allow patents to restrict development and use of
-software on general-purpose computers, but in those that do, we wish to
-avoid the special danger that patents applied to a free program could
-make it effectively proprietary. To prevent this, the GPL assures that
-patents cannot be used to render the program non-free.
-
- The precise terms and conditions for copying, distribution and
-modification follow.
-
- TERMS AND CONDITIONS
-
- 0. Definitions.
-
- "This License" refers to version 3 of the GNU General Public License.
-
- "Copyright" also means copyright-like laws that apply to other kinds of
-works, such as semiconductor masks.
-
- "The Program" refers to any copyrightable work licensed under this
-License. Each licensee is addressed as "you". "Licensees" and
-"recipients" may be individuals or organizations.
-
- To "modify" a work means to copy from or adapt all or part of the work
-in a fashion requiring copyright permission, other than the making of an
-exact copy. The resulting work is called a "modified version" of the
-earlier work or a work "based on" the earlier work.
-
- A "covered work" means either the unmodified Program or a work based
-on the Program.
-
- To "propagate" a work means to do anything with it that, without
-permission, would make you directly or secondarily liable for
-infringement under applicable copyright law, except executing it on a
-computer or modifying a private copy. Propagation includes copying,
-distribution (with or without modification), making available to the
-public, and in some countries other activities as well.
-
- To "convey" a work means any kind of propagation that enables other
-parties to make or receive copies. Mere interaction with a user through
-a computer network, with no transfer of a copy, is not conveying.
-
- An interactive user interface displays "Appropriate Legal Notices"
-to the extent that it includes a convenient and prominently visible
-feature that (1) displays an appropriate copyright notice, and (2)
-tells the user that there is no warranty for the work (except to the
-extent that warranties are provided), that licensees may convey the
-work under this License, and how to view a copy of this License. If
-the interface presents a list of user commands or options, such as a
-menu, a prominent item in the list meets this criterion.
-
- 1. Source Code.
-
- The "source code" for a work means the preferred form of the work
-for making modifications to it. "Object code" means any non-source
-form of a work.
-
- A "Standard Interface" means an interface that either is an official
-standard defined by a recognized standards body, or, in the case of
-interfaces specified for a particular programming language, one that
-is widely used among developers working in that language.
-
- The "System Libraries" of an executable work include anything, other
-than the work as a whole, that (a) is included in the normal form of
-packaging a Major Component, but which is not part of that Major
-Component, and (b) serves only to enable use of the work with that
-Major Component, or to implement a Standard Interface for which an
-implementation is available to the public in source code form. A
-"Major Component", in this context, means a major essential component
-(kernel, window system, and so on) of the specific operating system
-(if any) on which the executable work runs, or a compiler used to
-produce the work, or an object code interpreter used to run it.
-
- The "Corresponding Source" for a work in object code form means all
-the source code needed to generate, install, and (for an executable
-work) run the object code and to modify the work, including scripts to
-control those activities. However, it does not include the work's
-System Libraries, or general-purpose tools or generally available free
-programs which are used unmodified in performing those activities but
-which are not part of the work. For example, Corresponding Source
-includes interface definition files associated with source files for
-the work, and the source code for shared libraries and dynamically
-linked subprograms that the work is specifically designed to require,
-such as by intimate data communication or control flow between those
-subprograms and other parts of the work.
-
- The Corresponding Source need not include anything that users
-can regenerate automatically from other parts of the Corresponding
-Source.
-
- The Corresponding Source for a work in source code form is that
-same work.
-
- 2. Basic Permissions.
-
- All rights granted under this License are granted for the term of
-copyright on the Program, and are irrevocable provided the stated
-conditions are met. This License explicitly affirms your unlimited
-permission to run the unmodified Program. The output from running a
-covered work is covered by this License only if the output, given its
-content, constitutes a covered work. This License acknowledges your
-rights of fair use or other equivalent, as provided by copyright law.
-
- You may make, run and propagate covered works that you do not
-convey, without conditions so long as your license otherwise remains
-in force. You may convey covered works to others for the sole purpose
-of having them make modifications exclusively for you, or provide you
-with facilities for running those works, provided that you comply with
-the terms of this License in conveying all material for which you do
-not control copyright. Those thus making or running the covered works
-for you must do so exclusively on your behalf, under your direction
-and control, on terms that prohibit them from making any copies of
-your copyrighted material outside their relationship with you.
-
- Conveying under any other circumstances is permitted solely under
-the conditions stated below. Sublicensing is not allowed; section 10
-makes it unnecessary.
-
- 3. Protecting Users' Legal Rights From Anti-Circumvention Law.
-
- No covered work shall be deemed part of an effective technological
-measure under any applicable law fulfilling obligations under article
-11 of the WIPO copyright treaty adopted on 20 December 1996, or
-similar laws prohibiting or restricting circumvention of such
-measures.
-
- When you convey a covered work, you waive any legal power to forbid
-circumvention of technological measures to the extent such circumvention
-is effected by exercising rights under this License with respect to
-the covered work, and you disclaim any intention to limit operation or
-modification of the work as a means of enforcing, against the work's
-users, your or third parties' legal rights to forbid circumvention of
-technological measures.
-
- 4. Conveying Verbatim Copies.
-
- You may convey verbatim copies of the Program's source code as you
-receive it, in any medium, provided that you conspicuously and
-appropriately publish on each copy an appropriate copyright notice;
-keep intact all notices stating that this License and any
-non-permissive terms added in accord with section 7 apply to the code;
-keep intact all notices of the absence of any warranty; and give all
-recipients a copy of this License along with the Program.
-
- You may charge any price or no price for each copy that you convey,
-and you may offer support or warranty protection for a fee.
-
- 5. Conveying Modified Source Versions.
-
- You may convey a work based on the Program, or the modifications to
-produce it from the Program, in the form of source code under the
-terms of section 4, provided that you also meet all of these conditions:
-
- a) The work must carry prominent notices stating that you modified
- it, and giving a relevant date.
-
- b) The work must carry prominent notices stating that it is
- released under this License and any conditions added under section
- 7. This requirement modifies the requirement in section 4 to
- "keep intact all notices".
-
- c) You must license the entire work, as a whole, under this
- License to anyone who comes into possession of a copy. This
- License will therefore apply, along with any applicable section 7
- additional terms, to the whole of the work, and all its parts,
- regardless of how they are packaged. This License gives no
- permission to license the work in any other way, but it does not
- invalidate such permission if you have separately received it.
-
- d) If the work has interactive user interfaces, each must display
- Appropriate Legal Notices; however, if the Program has interactive
- interfaces that do not display Appropriate Legal Notices, your
- work need not make them do so.
-
- A compilation of a covered work with other separate and independent
-works, which are not by their nature extensions of the covered work,
-and which are not combined with it such as to form a larger program,
-in or on a volume of a storage or distribution medium, is called an
-"aggregate" if the compilation and its resulting copyright are not
-used to limit the access or legal rights of the compilation's users
-beyond what the individual works permit. Inclusion of a covered work
-in an aggregate does not cause this License to apply to the other
-parts of the aggregate.
-
- 6. Conveying Non-Source Forms.
-
- You may convey a covered work in object code form under the terms
-of sections 4 and 5, provided that you also convey the
-machine-readable Corresponding Source under the terms of this License,
-in one of these ways:
-
- a) Convey the object code in, or embodied in, a physical product
- (including a physical distribution medium), accompanied by the
- Corresponding Source fixed on a durable physical medium
- customarily used for software interchange.
-
- b) Convey the object code in, or embodied in, a physical product
- (including a physical distribution medium), accompanied by a
- written offer, valid for at least three years and valid for as
- long as you offer spare parts or customer support for that product
- model, to give anyone who possesses the object code either (1) a
- copy of the Corresponding Source for all the software in the
- product that is covered by this License, on a durable physical
- medium customarily used for software interchange, for a price no
- more than your reasonable cost of physically performing this
- conveying of source, or (2) access to copy the
- Corresponding Source from a network server at no charge.
-
- c) Convey individual copies of the object code with a copy of the
- written offer to provide the Corresponding Source. This
- alternative is allowed only occasionally and noncommercially, and
- only if you received the object code with such an offer, in accord
- with subsection 6b.
-
- d) Convey the object code by offering access from a designated
- place (gratis or for a charge), and offer equivalent access to the
- Corresponding Source in the same way through the same place at no
- further charge. You need not require recipients to copy the
- Corresponding Source along with the object code. If the place to
- copy the object code is a network server, the Corresponding Source
- may be on a different server (operated by you or a third party)
- that supports equivalent copying facilities, provided you maintain
- clear directions next to the object code saying where to find the
- Corresponding Source. Regardless of what server hosts the
- Corresponding Source, you remain obligated to ensure that it is
- available for as long as needed to satisfy these requirements.
-
- e) Convey the object code using peer-to-peer transmission, provided
- you inform other peers where the object code and Corresponding
- Source of the work are being offered to the general public at no
- charge under subsection 6d.
-
- A separable portion of the object code, whose source code is excluded
-from the Corresponding Source as a System Library, need not be
-included in conveying the object code work.
-
- A "User Product" is either (1) a "consumer product", which means any
-tangible personal property which is normally used for personal, family,
-or household purposes, or (2) anything designed or sold for incorporation
-into a dwelling. In determining whether a product is a consumer product,
-doubtful cases shall be resolved in favor of coverage. For a particular
-product received by a particular user, "normally used" refers to a
-typical or common use of that class of product, regardless of the status
-of the particular user or of the way in which the particular user
-actually uses, or expects or is expected to use, the product. A product
-is a consumer product regardless of whether the product has substantial
-commercial, industrial or non-consumer uses, unless such uses represent
-the only significant mode of use of the product.
-
- "Installation Information" for a User Product means any methods,
-procedures, authorization keys, or other information required to install
-and execute modified versions of a covered work in that User Product from
-a modified version of its Corresponding Source. The information must
-suffice to ensure that the continued functioning of the modified object
-code is in no case prevented or interfered with solely because
-modification has been made.
-
- If you convey an object code work under this section in, or with, or
-specifically for use in, a User Product, and the conveying occurs as
-part of a transaction in which the right of possession and use of the
-User Product is transferred to the recipient in perpetuity or for a
-fixed term (regardless of how the transaction is characterized), the
-Corresponding Source conveyed under this section must be accompanied
-by the Installation Information. But this requirement does not apply
-if neither you nor any third party retains the ability to install
-modified object code on the User Product (for example, the work has
-been installed in ROM).
-
- The requirement to provide Installation Information does not include a
-requirement to continue to provide support service, warranty, or updates
-for a work that has been modified or installed by the recipient, or for
-the User Product in which it has been modified or installed. Access to a
-network may be denied when the modification itself materially and
-adversely affects the operation of the network or violates the rules and
-protocols for communication across the network.
-
- Corresponding Source conveyed, and Installation Information provided,
-in accord with this section must be in a format that is publicly
-documented (and with an implementation available to the public in
-source code form), and must require no special password or key for
-unpacking, reading or copying.
-
- 7. Additional Terms.
-
- "Additional permissions" are terms that supplement the terms of this
-License by making exceptions from one or more of its conditions.
-Additional permissions that are applicable to the entire Program shall
-be treated as though they were included in this License, to the extent
-that they are valid under applicable law. If additional permissions
-apply only to part of the Program, that part may be used separately
-under those permissions, but the entire Program remains governed by
-this License without regard to the additional permissions.
-
- When you convey a copy of a covered work, you may at your option
-remove any additional permissions from that copy, or from any part of
-it. (Additional permissions may be written to require their own
-removal in certain cases when you modify the work.) You may place
-additional permissions on material, added by you to a covered work,
-for which you have or can give appropriate copyright permission.
-
- Notwithstanding any other provision of this License, for material you
-add to a covered work, you may (if authorized by the copyright holders of
-that material) supplement the terms of this License with terms:
-
- a) Disclaiming warranty or limiting liability differently from the
- terms of sections 15 and 16 of this License; or
-
- b) Requiring preservation of specified reasonable legal notices or
- author attributions in that material or in the Appropriate Legal
- Notices displayed by works containing it; or
-
- c) Prohibiting misrepresentation of the origin of that material, or
- requiring that modified versions of such material be marked in
- reasonable ways as different from the original version; or
-
- d) Limiting the use for publicity purposes of names of licensors or
- authors of the material; or
-
- e) Declining to grant rights under trademark law for use of some
- trade names, trademarks, or service marks; or
-
- f) Requiring indemnification of licensors and authors of that
- material by anyone who conveys the material (or modified versions of
- it) with contractual assumptions of liability to the recipient, for
- any liability that these contractual assumptions directly impose on
- those licensors and authors.
-
- All other non-permissive additional terms are considered "further
-restrictions" within the meaning of section 10. If the Program as you
-received it, or any part of it, contains a notice stating that it is
-governed by this License along with a term that is a further
-restriction, you may remove that term. If a license document contains
-a further restriction but permits relicensing or conveying under this
-License, you may add to a covered work material governed by the terms
-of that license document, provided that the further restriction does
-not survive such relicensing or conveying.
-
- If you add terms to a covered work in accord with this section, you
-must place, in the relevant source files, a statement of the
-additional terms that apply to those files, or a notice indicating
-where to find the applicable terms.
-
- Additional terms, permissive or non-permissive, may be stated in the
-form of a separately written license, or stated as exceptions;
-the above requirements apply either way.
-
- 8. Termination.
-
- You may not propagate or modify a covered work except as expressly
-provided under this License. Any attempt otherwise to propagate or
-modify it is void, and will automatically terminate your rights under
-this License (including any patent licenses granted under the third
-paragraph of section 11).
-
- However, if you cease all violation of this License, then your
-license from a particular copyright holder is reinstated (a)
-provisionally, unless and until the copyright holder explicitly and
-finally terminates your license, and (b) permanently, if the copyright
-holder fails to notify you of the violation by some reasonable means
-prior to 60 days after the cessation.
-
- Moreover, your license from a particular copyright holder is
-reinstated permanently if the copyright holder notifies you of the
-violation by some reasonable means, this is the first time you have
-received notice of violation of this License (for any work) from that
-copyright holder, and you cure the violation prior to 30 days after
-your receipt of the notice.
-
- Termination of your rights under this section does not terminate the
-licenses of parties who have received copies or rights from you under
-this License. If your rights have been terminated and not permanently
-reinstated, you do not qualify to receive new licenses for the same
-material under section 10.
-
- 9. Acceptance Not Required for Having Copies.
-
- You are not required to accept this License in order to receive or
-run a copy of the Program. Ancillary propagation of a covered work
-occurring solely as a consequence of using peer-to-peer transmission
-to receive a copy likewise does not require acceptance. However,
-nothing other than this License grants you permission to propagate or
-modify any covered work. These actions infringe copyright if you do
-not accept this License. Therefore, by modifying or propagating a
-covered work, you indicate your acceptance of this License to do so.
-
- 10. Automatic Licensing of Downstream Recipients.
-
- Each time you convey a covered work, the recipient automatically
-receives a license from the original licensors, to run, modify and
-propagate that work, subject to this License. You are not responsible
-for enforcing compliance by third parties with this License.
-
- An "entity transaction" is a transaction transferring control of an
-organization, or substantially all assets of one, or subdividing an
-organization, or merging organizations. If propagation of a covered
-work results from an entity transaction, each party to that
-transaction who receives a copy of the work also receives whatever
-licenses to the work the party's predecessor in interest had or could
-give under the previous paragraph, plus a right to possession of the
-Corresponding Source of the work from the predecessor in interest, if
-the predecessor has it or can get it with reasonable efforts.
-
- You may not impose any further restrictions on the exercise of the
-rights granted or affirmed under this License. For example, you may
-not impose a license fee, royalty, or other charge for exercise of
-rights granted under this License, and you may not initiate litigation
-(including a cross-claim or counterclaim in a lawsuit) alleging that
-any patent claim is infringed by making, using, selling, offering for
-sale, or importing the Program or any portion of it.
-
- 11. Patents.
-
- A "contributor" is a copyright holder who authorizes use under this
-License of the Program or a work on which the Program is based. The
-work thus licensed is called the contributor's "contributor version".
-
- A contributor's "essential patent claims" are all patent claims
-owned or controlled by the contributor, whether already acquired or
-hereafter acquired, that would be infringed by some manner, permitted
-by this License, of making, using, or selling its contributor version,
-but do not include claims that would be infringed only as a
-consequence of further modification of the contributor version. For
-purposes of this definition, "control" includes the right to grant
-patent sublicenses in a manner consistent with the requirements of
-this License.
-
- Each contributor grants you a non-exclusive, worldwide, royalty-free
-patent license under the contributor's essential patent claims, to
-make, use, sell, offer for sale, import and otherwise run, modify and
-propagate the contents of its contributor version.
-
- In the following three paragraphs, a "patent license" is any express
-agreement or commitment, however denominated, not to enforce a patent
-(such as an express permission to practice a patent or covenant not to
-sue for patent infringement). To "grant" such a patent license to a
-party means to make such an agreement or commitment not to enforce a
-patent against the party.
-
- If you convey a covered work, knowingly relying on a patent license,
-and the Corresponding Source of the work is not available for anyone
-to copy, free of charge and under the terms of this License, through a
-publicly available network server or other readily accessible means,
-then you must either (1) cause the Corresponding Source to be so
-available, or (2) arrange to deprive yourself of the benefit of the
-patent license for this particular work, or (3) arrange, in a manner
-consistent with the requirements of this License, to extend the patent
-license to downstream recipients. "Knowingly relying" means you have
-actual knowledge that, but for the patent license, your conveying the
-covered work in a country, or your recipient's use of the covered work
-in a country, would infringe one or more identifiable patents in that
-country that you have reason to believe are valid.
-
- If, pursuant to or in connection with a single transaction or
-arrangement, you convey, or propagate by procuring conveyance of, a
-covered work, and grant a patent license to some of the parties
-receiving the covered work authorizing them to use, propagate, modify
-or convey a specific copy of the covered work, then the patent license
-you grant is automatically extended to all recipients of the covered
-work and works based on it.
-
- A patent license is "discriminatory" if it does not include within
-the scope of its coverage, prohibits the exercise of, or is
-conditioned on the non-exercise of one or more of the rights that are
-specifically granted under this License. You may not convey a covered
-work if you are a party to an arrangement with a third party that is
-in the business of distributing software, under which you make payment
-to the third party based on the extent of your activity of conveying
-the work, and under which the third party grants, to any of the
-parties who would receive the covered work from you, a discriminatory
-patent license (a) in connection with copies of the covered work
-conveyed by you (or copies made from those copies), or (b) primarily
-for and in connection with specific products or compilations that
-contain the covered work, unless you entered into that arrangement,
-or that patent license was granted, prior to 28 March 2007.
-
- Nothing in this License shall be construed as excluding or limiting
-any implied license or other defenses to infringement that may
-otherwise be available to you under applicable patent law.
-
- 12. No Surrender of Others' Freedom.
-
- If conditions are imposed on you (whether by court order, agreement or
-otherwise) that contradict the conditions of this License, they do not
-excuse you from the conditions of this License. If you cannot convey a
-covered work so as to satisfy simultaneously your obligations under this
-License and any other pertinent obligations, then as a consequence you may
-not convey it at all. For example, if you agree to terms that obligate you
-to collect a royalty for further conveying from those to whom you convey
-the Program, the only way you could satisfy both those terms and this
-License would be to refrain entirely from conveying the Program.
-
- 13. Use with the GNU Affero General Public License.
-
- Notwithstanding any other provision of this License, you have
-permission to link or combine any covered work with a work licensed
-under version 3 of the GNU Affero General Public License into a single
-combined work, and to convey the resulting work. The terms of this
-License will continue to apply to the part which is the covered work,
-but the special requirements of the GNU Affero General Public License,
-section 13, concerning interaction through a network will apply to the
-combination as such.
-
- 14. Revised Versions of this License.
-
- The Free Software Foundation may publish revised and/or new versions of
-the GNU General Public License from time to time. Such new versions will
-be similar in spirit to the present version, but may differ in detail to
-address new problems or concerns.
-
- Each version is given a distinguishing version number. If the
-Program specifies that a certain numbered version of the GNU General
-Public License "or any later version" applies to it, you have the
-option of following the terms and conditions either of that numbered
-version or of any later version published by the Free Software
-Foundation. If the Program does not specify a version number of the
-GNU General Public License, you may choose any version ever published
-by the Free Software Foundation.
-
- If the Program specifies that a proxy can decide which future
-versions of the GNU General Public License can be used, that proxy's
-public statement of acceptance of a version permanently authorizes you
-to choose that version for the Program.
-
- Later license versions may give you additional or different
-permissions. However, no additional obligations are imposed on any
-author or copyright holder as a result of your choosing to follow a
-later version.
-
- 15. Disclaimer of Warranty.
-
- THERE IS NO WARRANTY FOR THE PROGRAM, TO THE EXTENT PERMITTED BY
-APPLICABLE LAW. EXCEPT WHEN OTHERWISE STATED IN WRITING THE COPYRIGHT
-HOLDERS AND/OR OTHER PARTIES PROVIDE THE PROGRAM "AS IS" WITHOUT WARRANTY
-OF ANY KIND, EITHER EXPRESSED OR IMPLIED, INCLUDING, BUT NOT LIMITED TO,
-THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-PURPOSE. THE ENTIRE RISK AS TO THE QUALITY AND PERFORMANCE OF THE PROGRAM
-IS WITH YOU. SHOULD THE PROGRAM PROVE DEFECTIVE, YOU ASSUME THE COST OF
-ALL NECESSARY SERVICING, REPAIR OR CORRECTION.
-
- 16. Limitation of Liability.
-
- IN NO EVENT UNLESS REQUIRED BY APPLICABLE LAW OR AGREED TO IN WRITING
-WILL ANY COPYRIGHT HOLDER, OR ANY OTHER PARTY WHO MODIFIES AND/OR CONVEYS
-THE PROGRAM AS PERMITTED ABOVE, BE LIABLE TO YOU FOR DAMAGES, INCLUDING ANY
-GENERAL, SPECIAL, INCIDENTAL OR CONSEQUENTIAL DAMAGES ARISING OUT OF THE
-USE OR INABILITY TO USE THE PROGRAM (INCLUDING BUT NOT LIMITED TO LOSS OF
-DATA OR DATA BEING RENDERED INACCURATE OR LOSSES SUSTAINED BY YOU OR THIRD
-PARTIES OR A FAILURE OF THE PROGRAM TO OPERATE WITH ANY OTHER PROGRAMS),
-EVEN IF SUCH HOLDER OR OTHER PARTY HAS BEEN ADVISED OF THE POSSIBILITY OF
-SUCH DAMAGES.
-
- 17. Interpretation of Sections 15 and 16.
-
- If the disclaimer of warranty and limitation of liability provided
-above cannot be given local legal effect according to their terms,
-reviewing courts shall apply local law that most closely approximates
-an absolute waiver of all civil liability in connection with the
-Program, unless a warranty or assumption of liability accompanies a
-copy of the Program in return for a fee.
-
- END OF TERMS AND CONDITIONS
-
- How to Apply These Terms to Your New Programs
-
- If you develop a new program, and you want it to be of the greatest
-possible use to the public, the best way to achieve this is to make it
-free software which everyone can redistribute and change under these terms.
-
- To do so, attach the following notices to the program. It is safest
-to attach them to the start of each source file to most effectively
-state the exclusion of warranty; and each file should have at least
-the "copyright" line and a pointer to where the full notice is found.
-
-
- Copyright (C)
-
- This program is free software: you can redistribute it and/or modify
- it under the terms of the GNU General Public License as published by
- the Free Software Foundation, either version 3 of the License, or
- (at your option) any later version.
-
- This program is distributed in the hope that it will be useful,
- but WITHOUT ANY WARRANTY; without even the implied warranty of
- MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
- GNU General Public License for more details.
-
- You should have received a copy of the GNU General Public License
- along with this program. If not, see .
-
-Also add information on how to contact you by electronic and paper mail.
-
- If the program does terminal interaction, make it output a short
-notice like this when it starts in an interactive mode:
-
- Copyright (C)
- This program comes with ABSOLUTELY NO WARRANTY; for details type `show w'.
- This is free software, and you are welcome to redistribute it
- under certain conditions; type `show c' for details.
-
-The hypothetical commands `show w' and `show c' should show the appropriate
-parts of the General Public License. Of course, your program's commands
-might be different; for a GUI interface, you would use an "about box".
-
- You should also get your employer (if you work as a programmer) or school,
-if any, to sign a "copyright disclaimer" for the program, if necessary.
-For more information on this, and how to apply and follow the GNU GPL, see
-.
-
- The GNU General Public License does not permit incorporating your program
-into proprietary programs. If your program is a subroutine library, you
-may consider it more useful to permit linking proprietary applications with
-the library. If this is what you want to do, use the GNU Lesser General
-Public License instead of this License. But first, please read
-.
diff --git a/mace-bench/3rdparty/SevenNet/README.md b/mace-bench/3rdparty/SevenNet/README.md
deleted file mode 100644
index 9678f7f27cf3e5346a05a5debd8bf2036e34c861..0000000000000000000000000000000000000000
--- a/mace-bench/3rdparty/SevenNet/README.md
+++ /dev/null
@@ -1,387 +0,0 @@
-
-
-
-# SevenNet
-
-SevenNet (Scalable EquiVariance-Enabled Neural Network) is a graph neural network (GNN)-based interatomic potential package that supports parallel molecular dynamics simulations using [`LAMMPS`](https://lammps.org). Its core model is based on [`NequIP`](https://github.com/mir-group/nequip).
-
-> [!NOTE]
-> We will soon release a CUDA-accelerated version of SevenNet, which will significantly increase the speed of our pretrained models on [Matbench Discovery](https://matbench-discovery.materialsproject.org/).
-
-## Features
- - Pretrained GNN interatomic potential and fine-tuning interface
- - Support for the Python [Atomic Simulation Environment (ASE)](https://wiki.fysik.dtu.dk/ase/) calculator
- - GPU-parallelized molecular dynamics with LAMMPS
- - CUDA-accelerated D3 (van der Waals) dispersion
- - Multi-fidelity training for combining multiple databases with different calculation settings ([Usage](https://github.com/MDIL-SNU/SevenNet/blob/main/sevenn/pretrained_potentials/SevenNet_MF_0/README.md))
-
-## Pretrained models
-So far, we have released multiple pretrained SevenNet models. Each model has various hyperparameters and training sets, leading to different levels of accuracy and speed. Please read the descriptions below carefully and choose the model that best suits your purpose.
-We provide the F1 score, and RMSD for the WBM dataset, along with $\kappa_{\mathrm{SRME}}$ from phononDB and CPS (Combined Performance Score). For details on these metrics and performance comparisons with other pretrained models, please visit [Matbench Discovery](https://matbench-discovery.materialsproject.org/).
-
-These models can be used as interatomic potentials in LAMMPS and loaded through the ASE calculator using each model’s keywords. Please refer to the [ASE calculator](#ase_calculator) section for instructions on loading a model via the ASE calculator.
-Additionally, `keywords` can be used in other parts of SevenNet, such as `sevenn_inference`, `sevenn_get_model`, and the `checkpoint` section in `input.yaml` for fine-tuning.
-
-**Acknowledgments**: The models trained on [`MPtrj`](https://figshare.com/articles/dataset/Materials_Project_Trjectory_MPtrj_Dataset/23713842) were supported by the Neural Processing Research Center program at Samsung Advanced Institute of Technology, part of Samsung Electronics Co., Ltd. The computations for training models were carried out using the Samsung SSC-21 cluster.
-
----
-
-### **SevenNet-MF-ompa (17Mar2025)**
-> Model keywords: `7net-mf-ompa` | `SevenNet-mf-ompa`
-
-**This is our recommended pretrained model**
-
-This model leverages [multi-fidelity learning](https://pubs.acs.org/doi/10.1021/jacs.4c14455) to train simultaneously on the [MPtrj](https://figshare.com/articles/dataset/Materials_Project_Trjectory_MPtrj_Dataset/23713842), [sAlex](https://huggingface.co/datasets/fairchem/OMAT24), and [OMat24](https://huggingface.co/datasets/fairchem/OMAT24) datasets. This model is the best among our pretrained models and achieves a high ranking on the [Matbench Discovery]((https://matbench-discovery.materialsproject.org/)) leaderboard. Our evaluations show that it outperforms other models on most tasks, except for the isolated molecule energy task, where it performs slightly worse than `SevenNet-l3i5`.
-
-```python
-from sevenn.calculator import SevenNetCalculator
-# "mpa" refers to the MPtrj + sAlex modal, used for evaluating Matbench Discovery.
-calc = SevenNetCalculator('7net-mf-ompa', modal='mpa') # Use modal='omat24' for OMat24-trained modal weights.
-```
-> [!NOTE]
-> Each modal is expected to produce results that are more consistent with the DFT settings in the training datasets (e.g., `mpa`, trained on the combined [MPtrj](https://figshare.com/articles/dataset/Materials_Project_Trjectory_MPtrj_Dataset/23713842) and [sAlex](https://huggingface.co/datasets/fairchem/OMAT24) datasets; `omat24`, trained on the [OMat24](https://huggingface.co/datasets/fairchem/OMAT24) dataset). For detailed DFT settings, please refer to their papers.
-
-When using the command-line interface of SevenNet, include the `--modal mpa` or `--modal omat24` option to select the desired modality.
-
-
-#### **Matbench Discovery**
-| CPS | F1 | $\kappa_{\mathrm{SRME}}$ | RMSD |
-|:---:|:---:|:---:|:---:|
-|**0.883**|**0.901**|0.317| **0.0115** |
-
-[Detailed instructions for multi-fidelity learning](https://github.com/MDIL-SNU/SevenNet/blob/main/sevenn/pretrained_potentials/SevenNet_MF_0/README.md)
-
-[Download link for fully detailed checkpoint](https://figshare.com/articles/software/7net_MF_ompa/28590722?file=53029859)
-
----
-### **SevenNet-omat (17Mar2025)**
-> Model keywords: `7net-omat` | `SevenNet-omat`
-
- This model was trained exclusively on the [OMat24](https://huggingface.co/datasets/fairchem/OMAT24) dataset. It achieves high performance in $\kappa_{\mathrm{SRME}}$ on [Matbench Discovery](https://matbench-discovery.materialsproject.org/), but its F1 score is unavailable due to a difference in the POTCAR version. Like `SevenNet-MF-ompa`, this model outperforms `SevenNet-l3i5` on most tasks, except for the isolated molecule energy.
-
-[Download link for fully detailed checkpoint](https://figshare.com/articles/software/SevenNet_omat/28593938).
-
-#### **Matbench Discovery**
-* $\kappa_{\mathrm{SRME}}$: **0.221**
----
-### **SevenNet-l3i5 (12Dec2024)**
-> Model keywords: `7net-l3i5` | `SevenNet-l3i5`
-
-This model increases the maximum spherical harmonic degree ($l_{\mathrm{max}}$) to 3, compared to `SevenNet-0`, which has an $l_{\mathrm{max}}$ of 2. While **l3i5** offers improved accuracy for various systems, it is approximately four times slower than `SevenNet-0`.
-
-#### **Matbench Discovery**
-| CPS | F1 | $\kappa_{\mathrm{SRME}}$ | RMSD |
-|:---:|:---:|:---:|:---:|
-|0.764 |0.76|0.55|0.0182|
-
----
-
-### **SevenNet-0 (11Jul2024)**
-> Model keywords:: `7net-0` | `SevenNet-0` | `7net-0_11Jul2024` | `SevenNet-0_11Jul2024`
-
-This model is one of our earliest pretrained models. Although we recommend using newer and more accurate models, it can still be useful in certain cases due to its shortest inference time. The model was trained on the [MPtrj](https://figshare.com/articles/dataset/Materials_Project_Trjectory_MPtrj_Dataset/23713842) and is loaded as the default pretrained model in the ASE calculator.
-For more information, click [here](sevenn/pretrained_potentials/SevenNet_0__11Jul2024).
-
-#### **Matbench Discovery**
-| F1 | $\kappa_{\mathrm{SRME}}$ |
-|:---:|:---:|
-|0.67|0.767|
-
----
-
-You can find our legacy models in [pretrained_potentials](./sevenn/pretrained_potentials).
-
-## Contents
-- [Installation](#installation)
-- [Usage](#usage)
- - [ASE calculator](#ase-calculator)
- - [Training & inference](#training-and-inference)
- - [Notebook tutorials](#notebook-tutorial)
- - [MD simulation with LAMMPS](#md-simulation-with-lammps)
- - [Installation](#installation)
- - [Single-GPU MD](#single-gpu-md)
- - [Multi-GPU MD](#multi-gpu-md)
- - [Application of SevenNet-0](#application-of-sevennet-0)
-- [Citation](#citation)
-
-## Installation
-### Requirements
-- Python >= 3.8
-- PyTorch >= 2.0.0, PyTorch =< 2.5.2
-
-For CUDA version, refer to PyTorch's compatibility matrix: https://github.com/pytorch/pytorch/blob/main/RELEASE.md#release-compatibility-matrix
-
-> [!IMPORTANT]
-> Please install PyTorch manually based on your hardware before installing SevenNet.
-
-Once PyTorch is successfully installed, please run the following command:
-```bash
-pip install sevenn
-pip install git+https://github.com/MDIL-SNU/SevenNet.git # for the latest main branch
-```
-We strongly recommend checking `CHANGELOG.md` for new features and changes, as SevenNet is under active development.
-
-## Usage
-### ASE calculator
-
-SevenNet provides an ASE interface via the ASE calculator. Models can be loaded using the following Python code:
-```python
-from sevenn.calculator import SevenNetCalculator
-# The 'modal' argument is required if the model is trained with multi-fidelity learning enabled.
-calc_mf_ompa = SevenNetCalculator(model='7net-mf-ompa', modal='mpa')
-```
-SevenNet also supports CUDA-accelerated D3 calculations.
-```python
-from sevenn.calculator import SevenNetD3Calculator
-calc = SevenNetD3Calculator(model='7net-0', device='cuda')
-```
-If you encounter the error `CUDA is not installed or nvcc is not available`, please ensure the `nvcc` compiler is available. Currently, CPU + D3 is not supported.
-
-Various pretrained SevenNet models can be accessed by setting the model variable to predefined keywords like `7net-mf-ompa`, `7net-omat`, `7net-l3i5`, and `7net-0`.
-
-Additionally, user-trained models can be applied with the ASE calculator. In this case, the `model` parameter should be set to the checkpoint path from training.
-
-> [!TIP]
-> When 'auto' is passed to the `device` parameter (the default setting), SevenNet utilizes GPU acceleration if available.
-
-### Training and inference
-
-SevenNet provides five commands for preprocessing, training, and deployment: `sevenn_preset`, `sevenn_graph_build`, `sevenn`, `sevenn_inference`, and `sevenn_get_model`.
-
-#### 1. Input generation
-
-With the `sevenn_preset` command, the input file setting the training parameters is generated automatically.
-```bash
-sevenn_preset {preset keyword} > input.yaml
-```
-
-Available preset keywords are: `base`, `fine_tune`, `multi_modal`, `sevennet-0`, and `sevennet-l3i5`.
-Check comments in the preset YAML files for explanations. For fine-tuning, be aware that most model hyperparameters cannot be modified unless explicitly indicated.
-To reuse a preprocessed training set, you can specify `sevenn_data/${dataset_name}.pt` for the `load_trainset_path:` in the `input.yaml`.
-
-#### 2. Preprocess (optional)
-
-To obtain the preprocessed data, `sevenn_data/graph.pt`, `sevenn_graph_build` command can be used.
-The output files can be used for training (`sevenn`) or inference (`sevenn_inference`) to skip the graph build stage.
-
-```bash
-sevenn_graph_build {dataset path} {cutoff radius}
-```
-
-The output `sevenn_data/graph.yaml` contains statistics and meta information about the dataset.
-These files must be located in the `sevenn_data` directory. If you move the dataset, move the entire `sevenn_data` directory without changing the contents.
-
-See `sevenn_graph_build --help` for more information.
-
-#### 3. Training
-
-Given that `input.yaml` and `sevenn_data/graph.pt` are prepared, SevenNet can be trained by the following command:
-
-```bash
-sevenn input.yaml -s
-```
-
-We support multi-GPU training using PyTorch DDP (distributed data parallel) with a single process (or a CPU core) per GPU.
-
-```bash
-torchrun --standalone --nnodes {number of nodes} --nproc_per_node {number of GPUs} --no_python sevenn input.yaml -d
-```
-
-Please note that `batch_size` in `input.yaml` refers to the per-GPU batch size.
-
-#### 4. Inference
-
-Using the checkpoint after training, the properties such as energy, force, and stress can be inferred directly.
-
-```bash
-sevenn_inference checkpoint_best.pth path_to_my_structures/*
-```
-
-This will create the `sevenn_infer_result` directory, where CSV files contain predicted energy, force, stress, and their references (if available).
-See `sevenn_inference --help` for more information.
-
-#### 5. Deployment
-
-The checkpoint can be deployed as LAMMPS potentials. The argument is either the path to the checkpoint or the name of a pretrained potential.
-
-```bash
-sevenn_get_model 7net-0
-sevenn_get_model {checkpoint path}
-```
-
-This will create `deployed_serial.pt`, which can be used as a LAMMPS potential with the `e3gnn` pair_style in LAMMPS.
-
-The potential for parallel MD simulation can be obtained similarly.
-
-```bash
-sevenn_get_model 7net-0 -p
-sevenn_get_model {checkpoint path} -p
-```
-
-This will create a directory with several `deployed_parallel_*.pt` files. The directory path itself is an argument for the LAMMPS script. Please do not modify or remove files in the directory.
-These models can be used as LAMMPS potentials to run parallel MD simulations with a GNN potential across multiple GPUs.
-
-### Notebook tutorials
-
-If you want to learn how to use the `sevenn` Python library instead of the CLI command, please check out the notebook tutorials below.
-
-| Notebooks | Google Colab | Descriptions |
-|-----------|-------------------|--------------|
-|[From scratch](https://github.com/MDIL-SNU/sevennet_tutorial/blob/main/notebooks/SevenNet_python_tutorial.ipynb)|[![Open in Google Colab]](https://colab.research.google.com/github/MDIL-SNU/sevennet_tutorial/blob/main/notebooks/SevenNet_python_tutorial.ipynb)|We can learn how to train the SevenNet from scratch, predict energy, forces, and stress using the trained model, perform structure relaxation, and draw EOS curves.|
-|[Fine-tuning](https://github.com/MDIL-SNU/sevennet_tutorial/blob/main/notebooks/SevenNet_finetune_tutorial.ipynb)|[![Open in Google Colab]](https://colab.research.google.com/github/MDIL-SNU/sevennet_tutorial/blob/main/notebooks/SevenNet_finetune_tutorial.ipynb)|We can learn how to fine-tune the SevenNet and compare the results of the pretrained model with the fine-tuned model.|
-
-[Open in Google Colab]: https://colab.research.google.com/assets/colab-badge.svg
-
-Sometimes, the Colab environment may crash due to memory issues. If you have sufficient GPU resources in your local environment, we recommend downloading the tutorials from GitHub and running them on your machine.
-```bash
-git clone https://github.com/MDIL-SNU/sevennet_tutorial.git
-```
-
-### MD simulation with LAMMPS
-
-#### Installation
-
-##### Requirements
-- PyTorch (it is recommended to use the same version as used during training)
-- LAMMPS version of `stable_2Aug2023_update3`
-- MKL library
-- [`CUDA-aware OpenMPI`](https://www.open-mpi.org/faq/?category=buildcuda) for parallel MD (optional)
-
-If your cluster supports the Intel MKL module (often included with Intel OneAPI, Intel Compiler, and other Intel-related modules), load that module.
-
-CUDA-aware OpenMPI is optional but recommended for parallel MD. If it is not available, GPUs will communicate via the CPU when running in parallel mode. It is still faster than using only one GPU, but its efficiency is lower.
-
-> [!IMPORTANT]
-> CUDA-aware OpenMPI does not support NVIDIA gaming GPUs. Since the software is closely tied to hardware specifications, please consult your server administrator if CUDA-aware OpenMPI is unavailable.
-
-###### 1. Build LAMMPS with cmake.
-
-Ensure the LAMMPS version is `stable_2Aug2023_update3`. You can easily switch the version using Git. After switching the version, run `sevenn_patch_lammps` with the LAMMPS directory path as an argument.
-
-```bash
-git clone https://github.com/lammps/lammps.git lammps_sevenn --branch stable_2Aug2023_update3 --depth=1
-sevenn_patch_lammps ./lammps_sevenn {--d3}
-```
-You can refer to `sevenn/pair_e3gnn/patch_lammps.sh` for details of the patch process.
-
-> [!TIP]
-> Add `--d3` option to install GPU-accelerated [Grimme's D3 method](https://doi.org/10.1063/1.3382344) pair style. For its usage and details, click [here](sevenn/pair_e3gnn).
-
-```bash
-cd ./lammps_sevenn
-mkdir build
-cd build
-cmake ../cmake -DCMAKE_PREFIX_PATH=`python -c 'import torch;print(torch.utils.cmake_prefix_path)'`
-make -j4
-```
-
-If the error `MKL_INCLUDE_DIR NOT-FOUND` occurs, please check the environment variable or read the `Possible solutions` section below.
-If compilation completes without any errors, please skip this.
-
-
-Possible solutions
-
-###### 2. Install mkl-include via conda
-
-```bash
-conda install -c intel mkl-include
-conda install mkl-include # if the above failed
-```
-
-###### 3. Append `DMKL_INCLUDE_DIR` to the cmake command and repeat step 1
-
-```bash
-cmake ../cmake -DCMAKE_PREFIX_PATH=`python -c 'import torch;print(torch.utils.cmake_prefix_path)'` -DMKL_INCLUDE_DIR=$CONDA_PREFIX/include
-```
-
-If the `undefined reference to XXX` error with `libtorch_cpu.so` occurs, check the `$LD_LIBRARY_PATH`.
-If PyTorch is installed using Conda, `libmkl_*.so` files can be found in `$CONDA_PREFIX/lib`.
-Ensure that `$LD_LIBRARY_PATH` includes `$CONDA_PREFIX/lib`.
-
-For other error cases, solution can be found in the [`pair-nequip`](https://github.com/mir-group/pair_nequip) repository, as we share the same architecture.
-
-
-
-If the compilation is successful, the executable `lmp` can be found at `{path_to_lammps_dir}/build`.
-To use this binary easily, create a soft link to your bin directory, which should be included in your `$PATH`.
-
-```bash
-ln -s {absolute_path_to_lammps_directory}/build/lmp $HOME/.local/bin/lmp
-```
-
-This allows you to run the binary using `lmp -in my_lammps_script.lmp`.
-
-#### Single-GPU MD
-
-For single-GPU MD simulations, the `e3gnn` pair_style should be used. A minimal input script is provided below:
-```txt
-units metal
-atom_style atomic
-pair_style e3gnn
-pair_coeff * * {path to serial model} {space separated chemical species}
-```
-
-#### Multi-GPU MD
-
-For multi-GPU MD simulations, the `e3gnn/parallel` pair_style should be used. A minimal input script is provided below:
-```txt
-units metal
-atom_style atomic
-pair_style e3gnn/parallel
-pair_coeff * * {number of message-passing layers} {directory of parallel model} {space separated chemical species}
-```
-
-For example,
-
-```txt
-pair_style e3gnn/parallel
-pair_coeff * * 4 ./deployed_parallel Hf O
-```
-The number of message-passing layers corresponds to the number of `*.pt` files in the `./deployed_parallel` directory.
-
-To deploy LAMMPS models from checkpoints for both serial and parallel execution, use [`sevenn_get_model`](#deployment).
-
-It is expected that there is one GPU per MPI process. If the number of available GPUs is less than the number of MPI processes, the simulation may run inefficiently.
-
-> [!CAUTION]
-> Currently, the parallel version encounters an error when one of the subdomain cells contains no atoms. This issue can be addressed using the `processors` command and, more effectively, the `fix balance` command in LAMMPS. A patch for this issue will be released in a future update.
-
-### Application of SevenNet-0
-If you are interested in practical applications of SevenNet, please refer to [this paper](https://arxiv.org/abs/2501.05211) (data available on [Zenodo](https://doi.org/10.5281/zenodo.15205477)).
-This study utilized SevenNet-0 for simulating liquid electrolytes.
-
-The fine-tuning procedure and associated input files are accessible through the links above, specifically within the `Fine-tuning.tar.xz` archive on Zenodo.
-
-The YAML file used for fine-tuning can be obtained using the following command:
-```bash
-sevenn_preset fine_tune_le > input.yaml
-```
-
-## Citation
-
-If you use this code, please cite our paper:
-```txt
-@article{park_scalable_2024,
- title = {Scalable Parallel Algorithm for Graph Neural Network Interatomic Potentials in Molecular Dynamics Simulations},
- volume = {20},
- doi = {10.1021/acs.jctc.4c00190},
- number = {11},
- journal = {J. Chem. Theory Comput.},
- author = {Park, Yutack and Kim, Jaesun and Hwang, Seungwoo and Han, Seungwu},
- year = {2024},
- pages = {4857--4868},
-}
-```
-
-If you utilize the multi-fidelity feature of this code or the pretrained model SevenNet-MF-ompa, please cite the following paper:
-```txt
-@article{kim_sevennet_mf_2024,
- title = {Data-Efficient Multifidelity Training for High-Fidelity Machine Learning Interatomic Potentials},
- volume = {147},
- doi = {10.1021/jacs.4c14455},
- number = {1},
- journal = {J. Am. Chem. Soc.},
- author = {Kim, Jaesun and Kim, Jisu and Kim, Jaehoon and Lee, Jiho and Park, Yutack and Kang, Youngho and Han, Seungwu},
- year = {2024},
- pages = {1042--1054},
-```
diff --git a/mace-bench/3rdparty/SevenNet/SevenNet_logo.png b/mace-bench/3rdparty/SevenNet/SevenNet_logo.png
deleted file mode 100644
index 435ac0a8d318af80dc34fffef7a6ed0e58b31934..0000000000000000000000000000000000000000
Binary files a/mace-bench/3rdparty/SevenNet/SevenNet_logo.png and /dev/null differ
diff --git a/mace-bench/3rdparty/SevenNet/example_inputs/data/label_1/OUTCAR_1 b/mace-bench/3rdparty/SevenNet/example_inputs/data/label_1/OUTCAR_1
deleted file mode 100644
index 4f85af303c70524a252f56cb5fb693b2eaad53b0..0000000000000000000000000000000000000000
--- a/mace-bench/3rdparty/SevenNet/example_inputs/data/label_1/OUTCAR_1
+++ /dev/null
@@ -1,3614 +0,0 @@
- vasp.6.3.2 27Jun22 (build Aug 12 2022 00:53:59) complex
-
- executed on tv2STD date 2022.09.21 10:45:26
- running 32 mpi-ranks, with 1 threads/rank
- distrk: each k-point on 16 cores, 2 groups
- distr: one band on NCORE= 4 cores, 4 groups
-
-
---------------------------------------------------------------------------------------------------------
-
-
- INCAR:
- SYSTEM = HfO2_p21c
- NWRITE = 2 write-flag
- ISTART = 0 job : 0-new, 1-cont, 2-samecut
- ICHARG = 2 charge: 0-wave, 1-file, 2-atom, >10-const
- INIWAV = 1 electr: 0-lowe 1-rand 2-diag
- ENCUT = 500
- PREC = Accurate normal | accurate
- ADDGRID = True
- NELM = 100
- LREAL = Auto real-space projection (.FALSE., .TRUE., On, Auto)
- ALGO = Fast Normal, Fast, Very_Fast
- LWAVE = .F.
- LCHARG = .F.
- NSW = 0
- IBRION = 2 ionic relax: 0-MD, 1-quasi-Newton, 2-CG, 3-Damped MD
- EDIFFG = -0.002
- ISIF = 3 (1:force\=y stress\=trace only ions\=y shape\=n volume\=n)
- ISYM = 1 (1-use symmetry, 0-no symmetry)
- ISMEAR = 0 (-1-Fermi, 1-Methfessel/Paxton)
- SIGMA = 0.05 broadening in eV
- NPAR = 4
- KPAR = 2
- METAGGA = SCAN
-
- POTCAR: PAW_PBE Hf 20Jan2003
- POTCAR: PAW_PBE O 08Apr2002
- POTCAR: PAW_PBE Hf 20Jan2003
- SHA256 = 0bb2207f9a10894133f750b65504b92b8afef976ae770762e0497daaaad8168a Hf/POTCAR
- COPYR = (c) Copyright 20Jan2003 Georg Kresse
- COPYR = This file is part of the software VASP. Any use, copying, and all other rights are regul
- COPYR = If you do not have a valid VASP license, you may not use, copy or distribute this file.
- VRHFIN =Hf: 6s5d
- LEXCH = PE
- EATOM = 75.9011 eV, 5.5786 Ry
-
- TITEL = PAW_PBE Hf 20Jan2003
- LULTRA = F use ultrasoft PP ?
- IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
- RPACOR = 2.500 partial core radius
- POMASS = 178.490; ZVAL = 4.000 mass and valenz
- RCORE = 3.000 outmost cutoff radius
- RWIGS = 3.050; RWIGS = 1.614 wigner-seitz radius (au A)
- ENMAX = 220.334; ENMIN = 165.250 eV
- RCLOC = 2.212 cutoff for local pot
- LCOR = T correct aug charges
- LPAW = T paw PP
- EAUG = 335.116
- DEXC = 0.000
- RMAX = 3.077 core radius for proj-oper
- RAUG = 1.300 factor for augmentation sphere
- RDEP = 3.047 radius for radial grids
- RDEPT = 2.344 core radius for aug-charge
-
- Atomic configuration
- 16 entries
- n l j E occ.
- 1 0 0.50 -65259.4397 2.0000
- 2 0 0.50 -11157.9882 2.0000
- 2 1 1.50 -9795.2113 6.0000
- 3 0 0.50 -2541.4058 2.0000
- 3 1 1.50 -2134.4770 6.0000
- 3 2 2.50 -1653.5418 10.0000
- 4 0 0.50 -510.9575 2.0000
- 4 1 1.50 -377.5023 6.0000
- 4 2 2.50 -205.2085 10.0000
- 4 3 3.50 -15.4905 14.0000
- 5 0 0.50 -65.6020 2.0000
- 5 1 1.50 -34.2798 6.0000
- 5 2 2.50 -1.9877 3.0000
- 6 0 0.50 -4.7357 1.0000
- 6 1 1.50 -1.3606 0.0000
- 5 3 2.50 -1.3606 0.0000
- Description
- l E TYP RCUT TYP RCUT
- 2 -1.9876627 23 2.500
- 2 0.0744703 23 2.500
- 0 -4.7356889 23 2.600
- 0 3.2364747 23 2.600
- 1 -1.3605826 23 3.000
- 1 27.2116520 23 3.000
- local pseudopotential read in
- partial core-charges read in
- partial kinetic energy density read in
- atomic valenz-charges read in
- non local Contribution for L= 2 read in
- real space projection operators read in
- non local Contribution for L= 2 read in
- real space projection operators read in
- non local Contribution for L= 0 read in
- real space projection operators read in
- non local Contribution for L= 0 read in
- real space projection operators read in
- non local Contribution for L= 1 read in
- real space projection operators read in
- non local Contribution for L= 1 read in
- real space projection operators read in
- PAW grid and wavefunctions read in
-
- number of l-projection operators is LMAX = 6
- number of lm-projection operators is LMMAX = 18
-
- POTCAR: PAW_PBE O 08Apr2002
- SHA256 = 818f92134a0a090dccd8ba1447fa70422a3b330e708bb4f08108d8ae51209ddf O/POTCAR
- COPYR = (c) Copyright 08Apr2002 Georg Kresse
- COPYR = This file is part of the software VASP. Any use, copying, and all other rights are regul
- COPYR = If you do not have a valid VASP license, you may not use, copy or distribute this file.
- VRHFIN =O: s2p4
- LEXCH = PE
- EATOM = 432.3788 eV, 31.7789 Ry
-
- TITEL = PAW_PBE O 08Apr2002
- LULTRA = F use ultrasoft PP ?
- IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
- RPACOR = 1.200 partial core radius
- POMASS = 16.000; ZVAL = 6.000 mass and valenz
- RCORE = 1.520 outmost cutoff radius
- RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
- ENMAX = 400.000; ENMIN = 300.000 eV
- ICORE = 2 local potential
- LCOR = T correct aug charges
- LPAW = T paw PP
- EAUG = 605.392
- DEXC = 0.000
- RMAX = 1.553 core radius for proj-oper
- RAUG = 1.300 factor for augmentation sphere
- RDEP = 1.550 radius for radial grids
- RDEPT = 1.329 core radius for aug-charge
-
- Atomic configuration
- 4 entries
- n l j E occ.
- 1 0 0.50 -514.6923 2.0000
- 2 0 0.50 -23.9615 2.0000
- 2 1 0.50 -9.0305 4.0000
- 3 2 1.50 -9.5241 0.0000
- Description
- l E TYP RCUT TYP RCUT
- 0 -23.9615318 23 1.200
- 0 -9.5240782 23 1.200
- 1 -9.0304911 23 1.520
- 1 8.1634956 23 1.520
- 2 -9.5240782 7 1.500
- local pseudopotential read in
- partial core-charges read in
- partial kinetic energy density read in
- kinetic energy density of atom read in
- atomic valenz-charges read in
- non local Contribution for L= 0 read in
- real space projection operators read in
- non local Contribution for L= 0 read in
- real space projection operators read in
- non local Contribution for L= 1 read in
- real space projection operators read in
- non local Contribution for L= 1 read in
- real space projection operators read in
- PAW grid and wavefunctions read in
-
- number of l-projection operators is LMAX = 4
- number of lm-projection operators is LMMAX = 8
-
- Optimization of the real space projectors (new method)
-
- maximal supplied QI-value = 12.47
- optimisation between [QCUT,QGAM] = [ 11.35, 22.82] = [ 36.07,145.88] Ry
- Optimized for a Real-space Cutoff 1.66 Angstroem
-
- l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
- 2 10 11.350 48.111 0.20E-03 0.11E-03 0.41E-06
- 2 10 11.350 40.545 0.19E-03 0.10E-03 0.39E-06
- 0 11 11.350 121.658 0.22E-04 0.19E-04 0.24E-06
- 0 11 11.350 71.177 0.17E-04 0.17E-04 0.23E-06
- 1 11 11.350 14.183 0.25E-03 0.43E-03 0.12E-05
- 1 11 11.350 8.257 0.17E-03 0.29E-03 0.81E-06
- Optimization of the real space projectors (new method)
-
- maximal supplied QI-value = 24.76
- optimisation between [QCUT,QGAM] = [ 11.39, 22.77] = [ 36.31,145.25] Ry
- Optimized for a Real-space Cutoff 1.10 Angstroem
-
- l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
- 0 7 11.387 20.381 0.22E-03 0.48E-03 0.18E-06
- 0 7 11.387 15.268 0.22E-03 0.52E-03 0.19E-06
- 1 7 11.387 5.964 0.22E-03 0.73E-03 0.24E-06
- 1 7 11.387 5.382 0.19E-03 0.60E-03 0.21E-06
- PAW_PBE Hf 20Jan2003 :
- energy of atom 1 EATOM= -75.9011
- kinetic energy error for atom= 0.0007 (will be added to EATOM!!)
- PAW_PBE O 08Apr2002 :
- energy of atom 2 EATOM= -432.3788
- kinetic energy error for atom= 0.0224 (will be added to EATOM!!)
-
-
- POSCAR: name
- positions in direct lattice
- No initial velocities read in
- WARNING: For meta-GGA calculations it is strongly recommended to include
- aspherical contributions to the potential inside the PAW spheres (set
- LASPH = .TRUE.)
-
-
- METAGGA = SCAN LMAXTAU = 0 LMIXTAU = F
-
- exchange correlation table for LEXCH = 8
- RHO(1)= 0.500 N(1) = 2000
- RHO(2)= 100.500 N(2) = 4000
-
-
-
---------------------------------------------------------------------------------------------------------
-
-
- ion position nearest neighbor table
- 1 0.877 0.878 0.740- 34 1.99 89 2.01 35 2.05 76 2.09 68 2.23 64 2.34 87 2.35 77 2.70
- 7 3.19 14 3.24 32 3.42 6 3.44 26 3.46 30 3.63 3 3.63 5 3.65
- 2 0.854 0.362 0.260- 80 1.89 37 1.99 74 2.01 38 2.07 78 2.13 39 2.45 81 2.54 28 3.33
- 10 3.33 27 3.37 25 3.39 29 3.46 6 3.64 3 3.74 21 3.86 9 3.86
- 3 0.870 0.130 0.983- 95 1.98 81 2.19 76 2.19 64 2.28 82 2.28 38 2.30 65 2.32 42 2.51
- 25 3.37 20 3.43 32 3.48 18 3.56 1 3.63 29 3.63 4 3.69 31 3.70
- 4 0.879 0.896 0.252- 40 1.84 42 1.93 75 1.93 82 2.13 36 2.30 85 2.36 41 2.66 47 2.86
- 29 3.14 21 3.30 26 3.44 12 3.51 20 3.55 24 3.57 3 3.69 6 3.71
- 5 0.897 0.631 0.993- 36 1.92 77 1.98 57 2.01 68 2.15 39 2.28 93 2.33 78 2.69 85 2.72
- 17 3.11 21 3.17 14 3.35 30 3.37 24 3.50 1 3.65 20 3.76 25 3.81
- 6 0.866 0.130 0.524- 94 2.01 87 2.06 33 2.07 37 2.10 47 2.14 35 2.14 40 2.29 31 3.25
- 1 3.44 32 3.47 26 3.49 29 3.53 12 3.57 28 3.63 2 3.64 18 3.67
- 7 0.878 0.636 0.552- 34 1.89 41 1.98 43 1.98 71 2.02 90 2.13 89 2.16 80 2.72 9 3.14
- 1 3.19 31 3.29 30 3.45 26 3.51 27 3.53 14 3.54 21 3.79
- 8 0.342 0.349 0.250- 70 2.00 72 2.06 45 2.12 84 2.13 46 2.16 44 2.19 52 2.40 10 3.42
- 17 3.43 29 3.51 21 3.51 22 3.52 23 3.60 19 3.61 9 3.61 28 3.64
- 9 0.115 0.403 0.524- 43 1.91 60 1.99 74 2.11 71 2.11 44 2.11 54 2.45 45 2.83 33 2.85
- 7 3.14 31 3.35 15 3.49 16 3.51 8 3.61 19 3.65 21 3.65 18 3.70
- 10 0.123 0.134 0.244- 38 1.87 72 2.07 47 2.08 45 2.14 73 2.15 74 2.45 42 2.58 48 2.84
- 2 3.33 8 3.42 19 3.55 23 3.55 20 3.64 12 3.65 11 3.69 3 3.72
- 11 0.381 0.842 0.254- 86 1.95 48 1.97 51 1.99 50 2.29 49 2.31 73 2.33 69 2.47 27 3.16
- 12 3.36 22 3.39 20 3.57 24 3.67 10 3.69 19 3.76 26 3.77 15 3.78
- 12 0.139 0.873 0.481- 49 1.99 75 2.01 53 2.04 48 2.17 35 2.19 47 2.24 61 2.37 34 2.82
- 15 3.27 11 3.36 13 3.40 4 3.51 6 3.57 19 3.60 10 3.65 21 3.74
- 13 0.378 0.839 0.717- 56 1.91 58 1.96 92 2.03 53 2.05 55 2.20 61 2.44 67 2.77 30 3.00
- 15 3.15 14 3.38 12 3.40 19 3.57 18 3.64 26 3.69
- 14 0.139 0.657 0.777- 54 1.90 55 2.09 34 2.11 68 2.13 53 2.14 59 2.28 57 2.30 1 3.24
- 20 3.28 15 3.34 5 3.35 13 3.38 22 3.54 7 3.54 16 3.56 17 3.58
- 15 0.353 0.608 0.528- 49 1.91 56 2.06 54 2.09 44 2.11 53 2.18 79 2.19 66 2.20 28 3.09
- 13 3.15 12 3.27 14 3.34 16 3.46 9 3.49 11 3.78
- 16 0.371 0.365 0.758- 96 1.85 66 2.06 60 2.13 62 2.18 54 2.23 59 2.23 63 2.34 32 3.21
- 17 3.45 15 3.46 9 3.51 14 3.56 18 3.65 23 3.67 19 3.78 25 3.79
- 17 0.124 0.392 0.992- 57 1.88 72 2.06 65 2.08 39 2.13 59 2.18 62 2.23 70 2.52 5 3.11
- 8 3.43 16 3.45 21 3.47 14 3.58 23 3.60 18 3.61 22 3.65 10 3.76
- 18 0.138 0.134 0.759- 61 1.99 67 2.00 33 2.05 60 2.22 64 2.32 62 2.35 65 2.36 35 2.87
- 23 3.41 19 3.44 31 3.49 3 3.56 17 3.61 13 3.64 16 3.65 6 3.67
- 19 0.359 0.108 0.502- 45 1.95 63 2.01 83 2.09 48 2.09 61 2.13 58 2.41 60 2.66 26 3.23
- 18 3.44 10 3.55 13 3.57 12 3.60 8 3.61 9 3.65 32 3.70 11 3.76
- 20 0.129 0.875 0.007- 69 2.01 42 2.01 55 2.15 68 2.16 64 2.17 73 2.19 67 2.35 36 2.61
- 14 3.28 3 3.43 22 3.48 4 3.55 11 3.57 10 3.64 21 3.70 18 3.74
- 21 0.085 0.618 0.242- 36 1.93 39 2.02 71 2.04 70 2.05 75 2.21 69 2.29 5 3.17 4 3.30
- 17 3.47 8 3.51 22 3.60 9 3.65 20 3.70 12 3.74 7 3.79 2 3.86
- 22 0.373 0.603 0.034- 50 1.96 52 1.99 91 2.06 59 2.13 70 2.17 69 2.19 55 2.49 25 3.18
- 11 3.39 20 3.48 8 3.52 14 3.54 21 3.60 17 3.65 30 3.78 16 3.79
- 23 0.374 0.107 0.999- 88 1.94 62 2.01 46 2.05 67 2.10 73 2.33 51 2.34 72 2.68 24 3.17
- 18 3.41 32 3.54 10 3.55 17 3.60 8 3.60 16 3.67 20 3.75 11 3.81
- 24 0.630 0.889 0.007- 51 2.00 92 2.03 77 2.06 85 2.13 88 2.23 82 2.33 76 2.39 23 3.17
- 30 3.25 5 3.50 4 3.57 32 3.60 29 3.66 11 3.67 1 3.69 3 3.79
- 25 0.643 0.401 0.001- 52 1.91 81 2.03 78 2.12 96 2.23 93 2.29 91 2.41 95 2.45 22 3.18
- 3 3.37 2 3.39 30 3.52 31 3.60 16 3.79 5 3.81 29 3.86 32 3.86
- 26 0.641 0.913 0.494- 58 1.90 87 1.98 83 2.04 86 2.13 41 2.20 40 2.22 89 2.26 19 3.23
- 29 3.35 4 3.44 1 3.46 27 3.47 6 3.49 32 3.50 7 3.51 13 3.69
- 27 0.653 0.650 0.287- 86 1.95 85 2.05 50 2.07 79 2.09 41 2.16 80 2.18 78 2.23 11 3.16
- 28 3.31 2 3.37 26 3.47 7 3.53 4 3.74 24 3.80
- 28 0.604 0.405 0.475- 66 1.90 84 1.93 79 2.00 94 2.09 80 2.19 37 2.50 90 2.58 15 3.09
- 27 3.31 2 3.33 31 3.58 29 3.60 6 3.63 8 3.64 16 3.81
- 29 0.644 0.133 0.258- 83 1.97 82 2.04 40 2.14 81 2.15 37 2.15 46 2.16 84 2.23 4 3.14
- 26 3.35 2 3.46 8 3.51 6 3.53 28 3.60 3 3.63 24 3.66 25 3.86
- 30 0.634 0.665 0.788- 77 1.93 91 1.95 56 2.06 90 2.20 93 2.22 89 2.28 92 2.34 13 3.00
- 24 3.25 5 3.37 7 3.45 25 3.52 31 3.57 1 3.63 22 3.78
- 31 0.858 0.374 0.721- 43 1.87 33 1.97 93 2.13 94 2.21 90 2.23 95 2.28 65 2.55 57 2.92
- 6 3.25 7 3.29 9 3.35 18 3.49 30 3.57 28 3.58 25 3.60 3 3.70
- 32 0.616 0.129 0.755- 88 1.88 63 1.92 87 2.15 76 2.16 96 2.22 95 2.27 94 2.68 16 3.21
- 1 3.42 6 3.47 3 3.48 26 3.50 23 3.54 24 3.60 19 3.70 31 3.86
- 33 0.979 0.222 0.651- 31 1.97 18 2.05 6 2.07 9 2.85
- 34 0.989 0.734 0.644- 7 1.89 1 1.99 14 2.11 12 2.82
- 35 0.989 0.970 0.617- 1 2.05 6 2.14 12 2.19 18 2.87
- 36 0.976 0.730 0.120- 5 1.92 21 1.93 4 2.30 20 2.61
- 37 0.773 0.238 0.367- 2 1.99 6 2.10 29 2.15 28 2.50
- 38 0.967 0.211 0.160- 10 1.87 2 2.07 3 2.30
- 39 0.000 0.487 0.142- 21 2.02 17 2.13 5 2.28 2 2.45
- 40 0.783 0.003 0.373- 4 1.84 29 2.14 26 2.22 6 2.29
- 41 0.775 0.743 0.416- 7 1.98 27 2.16 26 2.20 4 2.66
- 42 0.997 0.968 0.136- 4 1.93 20 2.01 3 2.51 10 2.58
- 43 0.968 0.473 0.632- 31 1.87 9 1.91 7 1.98
- 44 0.278 0.462 0.425- 15 2.11 9 2.11 8 2.19
- 45 0.263 0.212 0.364- 19 1.95 8 2.12 10 2.14 9 2.83
- 46 0.461 0.190 0.150- 23 2.05 8 2.16 29 2.16
- 47 0.028 0.056 0.398- 10 2.08 6 2.14 12 2.24 4 2.86
- 48 0.302 0.956 0.396- 11 1.97 19 2.09 12 2.17 10 2.84
- 49 0.273 0.733 0.404- 15 1.91 12 1.99 11 2.31
- 50 0.500 0.666 0.152- 22 1.96 27 2.07 11 2.29
- 51 0.480 0.941 0.133- 11 1.99 24 2.00 23 2.34
- 52 0.468 0.426 0.077- 25 1.91 22 1.99 8 2.40
- 53 0.226 0.763 0.632- 12 2.04 13 2.05 14 2.14 15 2.18
- 54 0.237 0.531 0.666- 14 1.90 15 2.09 16 2.23 9 2.45
- 55 0.265 0.764 0.874- 14 2.09 20 2.15 13 2.20 22 2.49
- 56 0.480 0.682 0.654- 13 1.91 30 2.06 15 2.06
- 57 0.025 0.514 0.880- 17 1.88 5 2.01 14 2.30 31 2.92
- 58 0.495 0.929 0.612- 26 1.90 13 1.96 19 2.41
- 59 0.264 0.503 0.902- 22 2.13 17 2.18 16 2.23 14 2.28
- 60 0.221 0.288 0.653- 9 1.99 16 2.13 18 2.22 19 2.66
- 61 0.227 0.018 0.620- 18 1.99 19 2.13 12 2.37 13 2.44
- 62 0.271 0.247 0.887- 23 2.01 16 2.18 17 2.23 18 2.35
- 63 0.451 0.166 0.660- 32 1.92 19 2.01 16 2.34
- 64 0.016 0.993 0.858- 20 2.17 3 2.28 18 2.32 1 2.34
- 65 0.006 0.272 0.906- 17 2.08 3 2.32 18 2.36 31 2.55
- 66 0.476 0.435 0.610- 28 1.90 16 2.06 15 2.20
- 67 0.242 0.016 0.889- 18 2.00 23 2.10 20 2.35 13 2.77
- 68 0.997 0.772 0.901- 14 2.13 5 2.15 20 2.16 1 2.23
- 69 0.217 0.739 0.131- 20 2.01 22 2.19 21 2.29 11 2.47
- 70 0.247 0.505 0.158- 8 2.00 21 2.05 22 2.17 17 2.52
- 71 0.026 0.571 0.424- 7 2.02 21 2.04 9 2.11
- 72 0.203 0.272 0.141- 17 2.06 8 2.06 10 2.07 23 2.68
- 73 0.244 0.991 0.125- 10 2.15 20 2.19 23 2.33 11 2.33
- 74 0.027 0.331 0.360- 2 2.01 9 2.11 10 2.45
- 75 0.023 0.799 0.352- 4 1.93 12 2.01 21 2.21
- 76 0.762 0.003 0.870- 1 2.09 32 2.16 3 2.19 24 2.39
- 77 0.746 0.742 0.905- 30 1.93 5 1.98 24 2.06 1 2.70
- 78 0.739 0.505 0.139- 25 2.12 2 2.13 27 2.23 5 2.69
- 79 0.510 0.561 0.381- 28 2.00 27 2.09 15 2.19
- 80 0.770 0.483 0.382- 2 1.89 27 2.18 28 2.19 7 2.72
- 81 0.719 0.243 0.107- 25 2.03 29 2.15 3 2.19 2 2.54
- 82 0.754 0.020 0.122- 29 2.04 4 2.13 3 2.28 24 2.33
- 83 0.543 0.075 0.404- 29 1.97 26 2.04 19 2.09
- 84 0.542 0.327 0.322- 28 1.93 8 2.13 29 2.23
- 85 0.726 0.774 0.162- 27 2.05 24 2.13 4 2.36 5 2.72
- 86 0.547 0.808 0.354- 11 1.95 27 1.95 26 2.13
- 87 0.736 0.022 0.606- 26 1.98 6 2.06 32 2.15 1 2.35
- 88 0.546 0.075 0.911- 32 1.88 23 1.94 24 2.23
- 89 0.744 0.784 0.653- 1 2.01 7 2.16 26 2.26 30 2.28
- 90 0.726 0.540 0.630- 7 2.13 30 2.20 31 2.23 28 2.58
- 91 0.510 0.575 0.883- 30 1.95 22 2.06 25 2.41
- 92 0.494 0.842 0.879- 24 2.03 13 2.03 30 2.34
- 93 0.776 0.502 0.871- 31 2.13 30 2.22 25 2.29 5 2.33
- 94 0.731 0.277 0.592- 6 2.01 28 2.09 31 2.21 32 2.68
- 95 0.762 0.240 0.852- 3 1.98 32 2.27 31 2.28 25 2.45
- 96 0.531 0.316 0.845- 16 1.85 32 2.22 25 2.23
-
- LATTYP: Found a simple monoclinic cell.
- ALAT = 10.1297860000
- B/A-ratio = 1.0131648388
- C/A-ratio = 1.0379762742
- COS(beta) = -0.1645688048
-
- Lattice vectors:
-
- A1 = ( 10.1297860000, 0.0000000000, 0.0000000000)
- A2 = ( 0.0000000000, 10.2631430000, 0.0000000000)
- A3 = ( -1.7303550000, 0.0000000000, 10.3711190000)
-
-
-Analysis of symmetry for initial positions (statically):
-=====================================================================
- Subroutine PRICEL returns:
- Original cell was already a primitive cell.
-
-
- Routine SETGRP: Setting up the symmetry group for a
- simple monoclinic supercell.
-
-
- Subroutine GETGRP returns: Found 1 space group operations
- (whereof 1 operations were pure point group operations)
- out of a pool of 4 trial point group operations.
-
-
-The static configuration has the point symmetry C_1 .
-
-
-Analysis of symmetry for dynamics (positions and initial velocities):
-=====================================================================
- Subroutine PRICEL returns:
- Original cell was already a primitive cell.
-
-
- Routine SETGRP: Setting up the symmetry group for a
- simple monoclinic supercell.
-
-
- Subroutine GETGRP returns: Found 1 space group operations
- (whereof 1 operations were pure point group operations)
- out of a pool of 4 trial point group operations.
-
-
-The dynamic configuration has the point symmetry C_1 .
-
-
-Analysis of constrained symmetry for selective dynamics:
-=====================================================================
- Subroutine PRICEL returns:
- Original cell was already a primitive cell.
-
-
- Routine SETGRP: Setting up the symmetry group for a
- simple monoclinic supercell.
-
-
- Subroutine GETGRP returns: Found 1 space group operations
- (whereof 1 operations were pure point group operations)
- out of a pool of 4 trial point group operations.
-
-
-The constrained configuration has the point symmetry C_1 .
-
-
- Subroutine INISYM returns: Found 1 space group operations
- (whereof 1 operations are pure point group operations),
- and found 1 'primitive' translations
-
-
-----------------------------------------------------------------------------------------
-
- Primitive cell
-
- volume of cell : 1078.2172
-
- direct lattice vectors reciprocal lattice vectors
- 10.129786000 0.000000000 0.000000000 0.098718769 0.000000000 0.016470596
- 1.730355000 0.000000000-10.371119000 0.000000000 0.000000000 -0.096421611
- 0.000000000 10.263143000 0.000000000 0.000000000 0.097436039 0.000000000
-
- length of vectors
- 10.129786000 10.514477530 10.263143000 0.100083344 0.096421611 0.097436039
-
- position of ions in fractional coordinates (direct lattice)
- 0.877038300 0.877511130 0.740022880
- 0.853598140 0.362049080 0.259879770
- 0.870294400 0.129546970 0.982552250
- 0.878836250 0.896241730 0.252126230
- 0.896904840 0.630954560 0.993380550
- 0.865586680 0.129905610 0.524284040
- 0.878366350 0.635887240 0.551647880
- 0.341644340 0.349240400 0.249736230
- 0.115167680 0.403394100 0.523513770
- 0.123329520 0.133735080 0.244293950
- 0.380961210 0.842177610 0.253836850
- 0.139199220 0.872867240 0.481300610
- 0.378418830 0.838839180 0.716807280
- 0.138622670 0.657370100 0.776989050
- 0.353385470 0.608346810 0.528026380
- 0.370805370 0.364635780 0.757517110
- 0.123817230 0.392478380 0.991983630
- 0.138463890 0.133617760 0.758584520
- 0.359463740 0.108021800 0.501934870
- 0.129068830 0.875056580 0.007267130
- 0.084880800 0.618337390 0.241957640
- 0.373476190 0.602561140 0.034196820
- 0.373830300 0.106865780 0.998814220
- 0.630442940 0.888983200 0.006750480
- 0.642643440 0.401047430 0.001369610
- 0.641098230 0.912774070 0.493595630
- 0.653122040 0.649996630 0.287230320
- 0.604170310 0.405494680 0.474583590
- 0.644481760 0.132823770 0.257967300
- 0.633658050 0.664718230 0.788000810
- 0.858339580 0.373582390 0.720567810
- 0.615607210 0.128814850 0.754923220
- 0.978568850 0.221924280 0.650862970
- 0.988512780 0.734078570 0.643588250
- 0.988779350 0.970016020 0.617016910
- 0.976410740 0.730037390 0.119673120
- 0.772732160 0.237601690 0.367353250
- 0.966567990 0.211327950 0.160044330
- 0.000300680 0.486859310 0.142433340
- 0.782990750 0.003081220 0.372990460
- 0.775335200 0.743348070 0.416377220
- 0.997124100 0.968342470 0.135749010
- 0.967628210 0.472761100 0.632248210
- 0.277714990 0.462448530 0.424703350
- 0.263328690 0.211520520 0.364153840
- 0.460929810 0.189552190 0.150360140
- 0.027797050 0.056234890 0.397882210
- 0.301992160 0.956198500 0.395997640
- 0.272552570 0.732867240 0.404012000
- 0.500165840 0.665944700 0.151551720
- 0.480309040 0.940786310 0.133014300
- 0.468437520 0.426334870 0.077251670
- 0.226079670 0.762667960 0.631606260
- 0.237310870 0.530610530 0.666461420
- 0.265055950 0.763911170 0.873738550
- 0.480385080 0.681755840 0.654211970
- 0.024867140 0.513812250 0.879841990
- 0.494612480 0.929438140 0.611695520
- 0.263635590 0.503369660 0.902296560
- 0.220561440 0.287919180 0.652651950
- 0.227495020 0.018360360 0.619527480
- 0.271136930 0.246896760 0.887464570
- 0.450968590 0.165974610 0.659941240
- 0.016212320 0.992579480 0.858359510
- 0.005900240 0.271625780 0.906491370
- 0.475805310 0.435233460 0.610355990
- 0.241669830 0.015888150 0.889374730
- 0.996871460 0.771889910 0.900676150
- 0.217254450 0.738898000 0.131108100
- 0.247110050 0.505434900 0.157910580
- 0.026182510 0.571079930 0.423673630
- 0.202544370 0.272388150 0.140963170
- 0.243917310 0.991418850 0.125112770
- 0.026628050 0.331040500 0.359755730
- 0.022951080 0.798794270 0.352135040
- 0.762043160 0.003376580 0.869586190
- 0.745672220 0.742141820 0.905460860
- 0.739040010 0.504674010 0.139162880
- 0.509950670 0.560761100 0.380506730
- 0.769518020 0.482851320 0.382441790
- 0.719410190 0.242765620 0.106703550
- 0.753890100 0.020275280 0.121797770
- 0.542803180 0.074893310 0.404289500
- 0.541627610 0.327025520 0.321883960
- 0.725833420 0.774023640 0.161924770
- 0.546504370 0.808394530 0.353513290
- 0.735625040 0.021601200 0.606393480
- 0.545520540 0.074954500 0.911064170
- 0.743878090 0.783666160 0.652524780
- 0.726363870 0.540120900 0.629727010
- 0.510044400 0.575286910 0.883354290
- 0.494026520 0.841889570 0.878545590
- 0.776433480 0.502291950 0.871391730
- 0.730900220 0.276816250 0.591765470
- 0.762261180 0.240420480 0.852307290
- 0.530522950 0.316340570 0.845076210
-
- ion indices of the primitive-cell ions
- primitive index ion index
- 1 1
- 2 2
- 3 3
- 4 4
- 5 5
- 6 6
- 7 7
- 8 8
- 9 9
- 10 10
- 11 11
- 12 12
- 13 13
- 14 14
- 15 15
- 16 16
- 17 17
- 18 18
- 19 19
- 20 20
- 21 21
- 22 22
- 23 23
- 24 24
- 25 25
- 26 26
- 27 27
- 28 28
- 29 29
- 30 30
- 31 31
- 32 32
- 33 33
- 34 34
- 35 35
- 36 36
- 37 37
- 38 38
- 39 39
- 40 40
- 41 41
- 42 42
- 43 43
- 44 44
- 45 45
- 46 46
- 47 47
- 48 48
- 49 49
- 50 50
- 51 51
- 52 52
- 53 53
- 54 54
- 55 55
- 56 56
- 57 57
- 58 58
- 59 59
- 60 60
- 61 61
- 62 62
- 63 63
- 64 64
- 65 65
- 66 66
- 67 67
- 68 68
- 69 69
- 70 70
- 71 71
- 72 72
- 73 73
- 74 74
- 75 75
- 76 76
- 77 77
- 78 78
- 79 79
- 80 80
- 81 81
- 82 82
- 83 83
- 84 84
- 85 85
- 86 86
- 87 87
- 88 88
- 89 89
- 90 90
- 91 91
- 92 92
- 93 93
- 94 94
- 95 95
- 96 96
-
-----------------------------------------------------------------------------------------
-
-
-
- KPOINTS: Auto k-point
-
-Automatic generation of k-mesh.
- Grid dimensions read from file:
- generate k-points for: 2 2 2
-
- Generating k-lattice:
-
- Cartesian coordinates Fractional coordinates (reciprocal lattice)
- 0.049359384 0.000000000 0.008235298 0.500000000 0.000000000 0.000000000
- 0.000000000 0.000000000 -0.048210805 0.000000000 0.500000000 0.000000000
- 0.000000000 0.048718019 0.000000000 0.000000000 0.000000000 0.500000000
-
- Length of vectors
- 0.050041672 0.048210805 0.048718019
-
- Shift w.r.t. Gamma in fractional coordinates (k-lattice)
- 0.500000000 0.500000000 0.500000000
-
-
- Subroutine IBZKPT returns following result:
- ===========================================
-
- Found 4 irreducible k-points:
-
- Following reciprocal coordinates:
- Coordinates Weight
- 0.250000 0.250000 0.250000 2.000000
- -0.250000 -0.250000 0.250000 2.000000
- -0.250000 0.250000 0.250000 2.000000
- 0.250000 -0.250000 0.250000 2.000000
-
- Following cartesian coordinates:
- Coordinates Weight
- 0.024680 0.024359 -0.019988 2.000000
- -0.024680 0.024359 0.019988 2.000000
- -0.024680 0.024359 -0.028223 2.000000
- 0.024680 0.024359 0.028223 2.000000
-
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
- Dimension of arrays:
- k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 308
- number of dos NEDOS = 301 number of ions NIONS = 96
- non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
- total plane-waves NPLWV = 512000
- max r-space proj IRMAX = 9139 max aug-charges IRDMAX= 255251
- dimension x,y,z NGX = 80 NGY = 80 NGZ = 80
- dimension x,y,z NGXF= 160 NGYF= 160 NGZF= 160
- support grid NGXF= 320 NGYF= 320 NGZF= 320
- ions per type = 32 64
- NGX,Y,Z is equivalent to a cutoff of 13.13, 12.65, 12.96 a.u.
- NGXF,Y,Z is equivalent to a cutoff of 26.26, 25.30, 25.92 a.u.
-
- SYSTEM = HfO2_p21c
- POSCAR = name
-
- Startparameter for this run:
- NWRITE = 2 write-flag & timer
- PREC = accura normal or accurate (medium, high low for compatibility)
- ISTART = 0 job : 0-new 1-cont 2-samecut
- ICHARG = 2 charge: 1-file 2-atom 10-const
- ISPIN = 1 spin polarized calculation?
- LNONCOLLINEAR = F non collinear calculations
- LSORBIT = F spin-orbit coupling
- INIWAV = 1 electr: 0-lowe 1-rand 2-diag
- LASPH = F aspherical Exc in radial PAW
- Electronic Relaxation 1
- ENCUT = 500.0 eV 36.75 Ry 6.06 a.u. 18.47 19.17 18.71*2*pi/ulx,y,z
- ENINI = 500.0 initial cutoff
- ENAUG = 605.4 eV augmentation charge cutoff
- NELM = 100; NELMIN= 2; NELMDL= -5 # of ELM steps
- EDIFF = 0.1E-03 stopping-criterion for ELM
- LREAL = T real-space projection
- NLSPLINE = F spline interpolate recip. space projectors
- LCOMPAT= F compatible to vasp.4.4
- GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
- LMAXPAW = -100 max onsite density
- LMAXMIX = 2 max onsite mixed and CHGCAR
- VOSKOWN= 0 Vosko Wilk Nusair interpolation
- ROPT = -0.00025 -0.00025
- Ionic relaxation
- EDIFFG = -.2E-02 stopping-criterion for IOM
- NSW = 0 number of steps for IOM
- NBLOCK = 1; KBLOCK = 1 inner block; outer block
- IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
- NFREE = 1 steps in history (QN), initial steepest desc. (CG)
- ISIF = 3 stress and relaxation
- IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
- ISYM = 1 0-nonsym 1-usesym 2-fastsym
- LCORR = T Harris-Foulkes like correction to forces
-
- POTIM = 0.5000 time-step for ionic-motion
- TEIN = 0.0 initial temperature
- TEBEG = 0.0; TEEND = 0.0 temperature during run
- SMASS = -3.00 Nose mass-parameter (am)
- estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.234E-26a.u.
- SCALEE = 1.0000 scale energy and forces
- NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
- PSTRESS= 0.0 pullay stress
-
- Mass of Ions in am
- POMASS = 178.49 16.00
- Ionic Valenz
- ZVAL = 4.00 6.00
- Atomic Wigner-Seitz radii
- RWIGS = -1.00 -1.00
- virtual crystal weights
- VCA = 1.00 1.00
- NELECT = 512.0000 total number of electrons
- NUPDOWN= -1.0000 fix difference up-down
-
- DOS related values:
- EMIN = 10.00; EMAX =-10.00 energy-range for DOS
- EFERMI = 0.00
- ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
-
- Electronic relaxation 2 (details)
- IALGO = 68 algorithm
- LDIAG = T sub-space diagonalisation (order eigenvalues)
- LSUBROT= F optimize rotation matrix (better conditioning)
- TURBO = 0 0=normal 1=particle mesh
- IRESTART = 0 0=no restart 2=restart with 2 vectors
- NREBOOT = 0 no. of reboots
- NMIN = 0 reboot dimension
- EREF = 0.00 reference energy to select bands
- IMIX = 4 mixing-type and parameters
- AMIX = 0.40; BMIX = 1.00
- AMIX_MAG = 1.60; BMIX_MAG = 1.00
- AMIN = 0.10
- WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
-
- Intra band minimization:
- WEIMIN = 0.0000 energy-eigenvalue tresh-hold
- EBREAK = 0.81E-07 absolut break condition
- DEPER = 0.30 relativ break condition
-
- TIME = 0.40 timestep for ELM
-
- volume/ion in A,a.u. = 11.23 75.79
- Fermi-wavevector in a.u.,A,eV,Ry = 1.277211 2.413579 22.194756 1.631269
- Thomas-Fermi vector in A = 2.409824
-
- Write flags
- LWAVE = F write WAVECAR
- LDOWNSAMPLE = F k-point downsampling of WAVECAR
- LCHARG = F write CHGCAR
- LVTOT = F write LOCPOT, total local potential
- LVHAR = F write LOCPOT, Hartree potential only
- LELF = F write electronic localiz. function (ELF)
- LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
-
-
- Dipole corrections
- LMONO = F monopole corrections only (constant potential shift)
- LDIPOL = F correct potential (dipole corrections)
- IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
- EPSILON= 1.0000000 bulk dielectric constant
-
- Exchange correlation treatment:
- GGA = -- GGA type
- LEXCH = 8 internal setting for exchange type
- LIBXC = F Libxc
- VOSKOWN = 0 Vosko Wilk Nusair interpolation
- LHFCALC = F Hartree Fock is set to
- LHFONE = F Hartree Fock one center treatment
- AEXX = 0.0000 exact exchange contribution
-
- Linear response parameters
- LEPSILON= F determine dielectric tensor
- LRPA = F only Hartree local field effects (RPA)
- LNABLA = F use nabla operator in PAW spheres
- LVEL = F velocity operator in full k-point grid
- CSHIFT =0.1000 complex shift for real part using Kramers Kronig
- OMEGAMAX= -1.0 maximum frequency
- DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
- RTIME = -0.100 relaxation time in fs
- (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
- DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
-
- Optional k-point grid parameters
- LKPOINTS_OPT = F use optional k-point grid
- KPOINTS_OPT_MODE= 1 mode for optional k-point grid
-
- Orbital magnetization related:
- ORBITALMAG= F switch on orbital magnetization
- LCHIMAG = F perturbation theory with respect to B field
- DQ = 0.001000 dq finite difference perturbation B field
- LLRAUG = F two centre corrections for induced B field
-
-
-
---------------------------------------------------------------------------------------------------------
-
-
- Static calculation
- charge density and potential will be updated during run
- non-spin polarized calculation
- RMM-DIIS sequential band-by-band and
- variant of blocked Davidson during initial phase
- perform sub-space diagonalisation
- before iterative eigenvector-optimisation
- modified Broyden-mixing scheme, WC = 100.0
- initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
- Hartree-type preconditioning will be used
- using additional bands 52
- real space projection scheme for non local part
- use partial core corrections
- calculate Harris-corrections to forces
- (improved forces if not selfconsistent)
- use gradient corrections
- use of overlap-Matrix (Vanderbilt PP)
- Gauss-broadening in eV SIGMA = 0.05
-
-
---------------------------------------------------------------------------------------------------------
-
-
- energy-cutoff : 500.00
- volume of cell : 1078.22
- direct lattice vectors reciprocal lattice vectors
- 10.129786000 0.000000000 0.000000000 0.098718769 0.000000000 0.016470596
- 1.730355000 0.000000000-10.371119000 0.000000000 0.000000000 -0.096421611
- 0.000000000 10.263143000 0.000000000 0.000000000 0.097436039 0.000000000
-
- length of vectors
- 10.129786000 10.514477530 10.263143000 0.100083344 0.096421611 0.097436039
-
-
-
- k-points in units of 2pi/SCALE and weight: Auto k-point
- 0.02467969 0.02435901 -0.01998775 0.250
- -0.02467969 0.02435901 0.01998775 0.250
- -0.02467969 0.02435901 -0.02822305 0.250
- 0.02467969 0.02435901 0.02822305 0.250
-
- k-points in reciprocal lattice and weights: Auto k-point
- 0.25000000 0.25000000 0.25000000 0.250
- -0.25000000 -0.25000000 0.25000000 0.250
- -0.25000000 0.25000000 0.25000000 0.250
- 0.25000000 -0.25000000 0.25000000 0.250
-
- position of ions in fractional coordinates (direct lattice)
- 0.87703830 0.87751113 0.74002288
- 0.85359814 0.36204908 0.25987977
- 0.87029440 0.12954697 0.98255225
- 0.87883625 0.89624173 0.25212623
- 0.89690484 0.63095456 0.99338055
- 0.86558668 0.12990561 0.52428404
- 0.87836635 0.63588724 0.55164788
- 0.34164434 0.34924040 0.24973623
- 0.11516768 0.40339410 0.52351377
- 0.12332952 0.13373508 0.24429395
- 0.38096121 0.84217761 0.25383685
- 0.13919922 0.87286724 0.48130061
- 0.37841883 0.83883918 0.71680728
- 0.13862267 0.65737010 0.77698905
- 0.35338547 0.60834681 0.52802638
- 0.37080537 0.36463578 0.75751711
- 0.12381723 0.39247838 0.99198363
- 0.13846389 0.13361776 0.75858452
- 0.35946374 0.10802180 0.50193487
- 0.12906883 0.87505658 0.00726713
- 0.08488080 0.61833739 0.24195764
- 0.37347619 0.60256114 0.03419682
- 0.37383030 0.10686578 0.99881422
- 0.63044294 0.88898320 0.00675048
- 0.64264344 0.40104743 0.00136961
- 0.64109823 0.91277407 0.49359563
- 0.65312204 0.64999663 0.28723032
- 0.60417031 0.40549468 0.47458359
- 0.64448176 0.13282377 0.25796730
- 0.63365805 0.66471823 0.78800081
- 0.85833958 0.37358239 0.72056781
- 0.61560721 0.12881485 0.75492322
- 0.97856885 0.22192428 0.65086297
- 0.98851278 0.73407857 0.64358825
- 0.98877935 0.97001602 0.61701691
- 0.97641074 0.73003739 0.11967312
- 0.77273216 0.23760169 0.36735325
- 0.96656799 0.21132795 0.16004433
- 0.00030068 0.48685931 0.14243334
- 0.78299075 0.00308122 0.37299046
- 0.77533520 0.74334807 0.41637722
- 0.99712410 0.96834247 0.13574901
- 0.96762821 0.47276110 0.63224821
- 0.27771499 0.46244853 0.42470335
- 0.26332869 0.21152052 0.36415384
- 0.46092981 0.18955219 0.15036014
- 0.02779705 0.05623489 0.39788221
- 0.30199216 0.95619850 0.39599764
- 0.27255257 0.73286724 0.40401200
- 0.50016584 0.66594470 0.15155172
- 0.48030904 0.94078631 0.13301430
- 0.46843752 0.42633487 0.07725167
- 0.22607967 0.76266796 0.63160626
- 0.23731087 0.53061053 0.66646142
- 0.26505595 0.76391117 0.87373855
- 0.48038508 0.68175584 0.65421197
- 0.02486714 0.51381225 0.87984199
- 0.49461248 0.92943814 0.61169552
- 0.26363559 0.50336966 0.90229656
- 0.22056144 0.28791918 0.65265195
- 0.22749502 0.01836036 0.61952748
- 0.27113693 0.24689676 0.88746457
- 0.45096859 0.16597461 0.65994124
- 0.01621232 0.99257948 0.85835951
- 0.00590024 0.27162578 0.90649137
- 0.47580531 0.43523346 0.61035599
- 0.24166983 0.01588815 0.88937473
- 0.99687146 0.77188991 0.90067615
- 0.21725445 0.73889800 0.13110810
- 0.24711005 0.50543490 0.15791058
- 0.02618251 0.57107993 0.42367363
- 0.20254437 0.27238815 0.14096317
- 0.24391731 0.99141885 0.12511277
- 0.02662805 0.33104050 0.35975573
- 0.02295108 0.79879427 0.35213504
- 0.76204316 0.00337658 0.86958619
- 0.74567222 0.74214182 0.90546086
- 0.73904001 0.50467401 0.13916288
- 0.50995067 0.56076110 0.38050673
- 0.76951802 0.48285132 0.38244179
- 0.71941019 0.24276562 0.10670355
- 0.75389010 0.02027528 0.12179777
- 0.54280318 0.07489331 0.40428950
- 0.54162761 0.32702552 0.32188396
- 0.72583342 0.77402364 0.16192477
- 0.54650437 0.80839453 0.35351329
- 0.73562504 0.02160120 0.60639348
- 0.54552054 0.07495450 0.91106417
- 0.74387809 0.78366616 0.65252478
- 0.72636387 0.54012090 0.62972701
- 0.51004440 0.57528691 0.88335429
- 0.49402652 0.84188957 0.87854559
- 0.77643348 0.50229195 0.87139173
- 0.73090022 0.27681625 0.59176547
- 0.76226118 0.24042048 0.85230729
- 0.53052295 0.31634057 0.84507621
-
- position of ions in cartesian coordinates (Angst):
- 10.40261606 7.59496064 -9.10077235
- 9.27323992 2.66718324 -3.75485409
- 9.04005828 10.08407425 -1.34354704
- 10.45323950 2.58760755 -9.29502963
- 10.17722947 10.19520664 -6.54370483
- 8.99299065 5.38080208 -1.34726654
- 9.99797382 5.66164108 -6.59486224
- 4.06509392 2.56307864 -3.62201375
- 1.86463895 5.37289668 -4.18364821
- 1.48071081 2.50722374 -1.38698243
- 5.31632177 2.60516389 -8.73432421
- 2.92042850 4.93965699 -9.05261002
- 5.28479134 7.35669562 -8.69970096
- 2.54170162 7.97434973 -6.81766353
- 4.63237513 5.41921025 -6.30923716
- 4.38712839 7.77450642 -3.78168107
- 1.93336897 10.18086985 -4.07043998
- 1.63381573 7.78546141 -1.38576569
- 3.82820682 5.15142935 -1.12030694
- 2.82159816 0.07458359 -9.07531592
- 1.92976753 2.48324586 -6.41285065
- 4.82587856 0.35096685 -6.24923329
- 3.97173668 10.25097317 -1.10831772
- 7.92450859 0.06928114 -9.21975056
- 7.20379495 0.01405650 -4.15931062
- 8.07361105 5.06584253 -9.46648850
- 7.74071142 2.94788585 -6.74119240
- 6.82176569 4.87071925 -4.20543358
- 6.75829458 2.64755529 -1.37753112
- 7.56901896 8.08736500 -6.89387186
- 9.34122642 7.39529048 -3.87446742
- 6.45886472 7.74788496 -1.33595414
- 10.29670082 6.67989973 -2.30160312
- 11.28363944 6.60523824 -7.61321620
- 11.69459529 6.33253278-10.06015158
- 11.15405569 1.22822234 -7.57130465
- 8.23874669 3.77019894 -2.46419540
- 10.15679927 1.64255785 -2.19170732
- 0.84548527 1.46181374 -5.04927584
- 7.93686034 3.82805443 -0.03195570
- 9.14023570 4.27333895 -7.70935129
- 11.77622998 1.39321150-10.04279499
- 10.61991123 6.48885379 -4.90306163
- 3.61339354 4.35879121 -4.79610874
- 3.03346887 3.73736293 -2.19370448
- 4.99711292 1.54316762 -1.96586832
- 0.37888449 4.08352202 -0.58321874
- 4.71367881 4.06418041 -9.91684843
- 4.02901970 4.14643293 -7.60065336
- 6.21889367 1.55539697 -6.90659173
- 6.49332208 1.36514478 -9.75700677
- 5.48288251 0.79284494 -4.42156967
- 3.60982499 6.48226537 -7.90972017
- 3.32205291 6.83998886 -5.50302495
- 4.00679756 8.96730368 -7.92261365
- 6.04587768 6.71427100 -7.07057095
- 1.14097640 9.02994416 -5.32880799
- 6.61857651 6.27791859 -9.63931355
- 3.54158032 9.26039862 -5.22050664
- 2.73244258 6.69826029 -2.98604408
- 2.33624581 6.35829912 -0.19041748
- 3.17377812 9.10817579 -2.56059568
- 4.85541031 6.77307132 -1.72134243
- 1.88174220 8.80946640-10.29415990
- 0.52977720 9.30345056 -2.81706329
- 5.57291436 6.26417081 -4.51385801
- 2.47555580 9.12778003 -0.16477789
- 11.43373812 9.24376812 -8.00536211
- 3.47929693 1.34558118 -7.66319909
- 3.37775373 1.62065886 -5.24192549
- 1.25339424 4.34822305 -5.92273791
- 2.52305932 1.44672517 -2.82496992
- 4.18633672 1.28405025-10.28212287
- 0.84255403 3.69222450 -3.43326042
- 1.61468719 3.61401227 -8.28439043
- 7.72517682 8.92468742 -0.03501891
- 8.83766882 9.29287429 -7.69684113
- 8.35958234 1.42824854 -5.23403421
- 6.13600693 3.90519498 -5.81572010
- 8.63055706 3.92505478 -5.00770850
- 7.70754198 1.09511379 -2.51775113
- 7.67182881 1.25002793 -0.21027734
- 5.62807207 4.14928095 -0.77672743
- 6.05244202 3.30354111 -3.39162058
- 8.69187289 1.66185707 -8.02749128
- 6.93478183 3.62815745 -8.38395587
- 7.48910198 6.22350300 -0.22402862
- 5.65570422 9.35038186 -0.77736204
- 8.89134652 6.69695513 -8.12749500
- 8.29251146 6.46297835 -5.60165813
- 6.16209120 9.06599140 -5.96636900
- 6.46115075 9.01663902 -8.73133692
- 8.73424838 8.94321793 -5.20932959
- 7.88285320 6.07337364 -2.87089427
- 8.13755541 8.74735160 -2.49342941
- 5.92146544 8.67313799 -3.28080570
-
-
-
---------------------------------------------------------------------------------------------------------
-
-
- k-point 1 : 0.2500 0.2500 0.2500 plane waves: 27363
- k-point 2 : -0.2500-0.2500 0.2500 plane waves: 27363
- k-point 3 : -0.2500 0.2500 0.2500 plane waves: 27374
- k-point 4 : 0.2500-0.2500 0.2500 plane waves: 27374
-
- maximum and minimum number of plane-waves per node : 6889 6813
-
- maximum number of plane-waves: 27374
- maximum index in each direction:
- IXMAX= 18 IYMAX= 19 IZMAX= 18
- IXMIN= -18 IYMIN= -19 IZMIN= -18
-
-
- real space projection operators:
- total allocation : 49879.22 KBytes
- max/ min on nodes : 12476.88 12461.69
-
-
- parallel 3D FFT for wavefunctions:
- minimum data exchange during FFTs selected (reduces bandwidth)
- parallel 3D FFT for charge:
- minimum data exchange during FFTs selected (reduces bandwidth)
-
-
- total amount of memory used by VASP MPI-rank0 162829. kBytes
-=======================================================================
-
- base : 30000. kBytes
- nonlr-proj: 30278. kBytes
- fftplans : 41293. kBytes
- grid : 25778. kBytes
- one-center: 373. kBytes
- wavefun : 35107. kBytes
-
- INWAV: cpu time 0.0000: real time 0.0004
- Broyden mixing: mesh for mixing (old mesh)
- NGX = 37 NGY = 39 NGZ = 37
- (NGX =160 NGY =160 NGZ =160)
- gives a total of 53391 points
-
- initial charge density was supplied:
- charge density of overlapping atoms calculated
- number of electron 512.0000000 magnetization
- keeping initial charge density in first step
-
-
---------------------------------------------------------------------------------------------------------
-
-
- Maximum index for non-local projection operator 2220
- Maximum index for augmentation-charges 15756 (set IRDMAX)
-
-
---------------------------------------------------------------------------------------------------------
-
-
- First call to EWALD: gamma= 0.173
- Maximum number of real-space cells 3x 3x 3
- Maximum number of reciprocal cells 3x 3x 3
-
- FEWALD: cpu time 0.0043: real time 0.0043
-
-
---------------------------------------- Iteration 1( 1) ---------------------------------------
-
-
- POTLOK: cpu time 0.4295: real time 0.4322
- SETDIJ: cpu time 0.3784: real time 0.3810
- EDDAV: cpu time 15.9341: real time 16.0792
- DOS: cpu time 0.0009: real time 0.0010
- --------------------------------------------
- LOOP: cpu time 16.7430: real time 16.8934
-
- eigenvalue-minimisations : 2464
- total energy-change (2. order) : 0.1349628E+04 (-0.2724720E+05)
- number of electron 512.0000000 magnetization
- augmentation part 512.0000000 magnetization
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1957.98898647
- Ewald energy TEWEN = -24751.75528992
- -Hartree energ DENC = -7477.36693752
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 592.98155804
- PAW double counting = 25569.98736858 -25757.03612884
- entropy T*S EENTRO = -0.03132919
- eigenvalues EBANDS = 1115.23688544
- atomic energy EATOM = 30099.62314931
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = 1349.62826237 eV
-
- energy without entropy = 1349.65959156 energy(sigma->0) = 1349.64392696
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 2) ---------------------------------------
-
-
- EDDAV: cpu time 18.6996: real time 18.9839
- DOS: cpu time 0.0004: real time 0.0004
- --------------------------------------------
- LOOP: cpu time 18.7000: real time 18.9844
-
- eigenvalue-minimisations : 3048
- total energy-change (2. order) :-0.4093752E+04 (-0.3974096E+04)
- number of electron 512.0000000 magnetization
- augmentation part 512.0000000 magnetization
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1957.98898647
- Ewald energy TEWEN = -24751.75528992
- -Hartree energ DENC = -7477.36693752
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 592.98155804
- PAW double counting = 25569.98736858 -25757.03612884
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -2978.54664612
- atomic energy EATOM = 30099.62314931
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -2744.12394000 eV
-
- energy without entropy = -2744.12394000 energy(sigma->0) = -2744.12394000
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 3) ---------------------------------------
-
-
- EDDAV: cpu time 18.3514: real time 18.7060
- DOS: cpu time 0.0006: real time 0.0006
- --------------------------------------------
- LOOP: cpu time 18.3520: real time 18.7066
-
- eigenvalue-minimisations : 2880
- total energy-change (2. order) :-0.2909814E+03 (-0.2892632E+03)
- number of electron 512.0000000 magnetization
- augmentation part 512.0000000 magnetization
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1957.98898647
- Ewald energy TEWEN = -24751.75528992
- -Hartree energ DENC = -7477.36693752
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 592.98155804
- PAW double counting = 25569.98736858 -25757.03612884
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -3269.52807870
- atomic energy EATOM = 30099.62314931
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -3035.10537258 eV
-
- energy without entropy = -3035.10537258 energy(sigma->0) = -3035.10537258
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 4) ---------------------------------------
-
-
- EDDAV: cpu time 19.2417: real time 19.4551
- DOS: cpu time 0.0007: real time 0.0007
- --------------------------------------------
- LOOP: cpu time 19.2423: real time 19.4558
-
- eigenvalue-minimisations : 2992
- total energy-change (2. order) :-0.6579059E+01 (-0.6556606E+01)
- number of electron 512.0000000 magnetization
- augmentation part 512.0000000 magnetization
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1957.98898647
- Ewald energy TEWEN = -24751.75528992
- -Hartree energ DENC = -7477.36693752
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 592.98155804
- PAW double counting = 25569.98736858 -25757.03612884
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -3276.10713750
- atomic energy EATOM = 30099.62314931
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -3041.68443138 eV
-
- energy without entropy = -3041.68443138 energy(sigma->0) = -3041.68443138
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 5) ---------------------------------------
-
-
- EDDAV: cpu time 18.5895: real time 18.8333
- DOS: cpu time 0.0004: real time 0.0004
- CHARGE: cpu time 1.6324: real time 1.6473
- MIXING: cpu time 0.0080: real time 0.0080
- --------------------------------------------
- LOOP: cpu time 20.2303: real time 20.4891
-
- eigenvalue-minimisations : 2880
- total energy-change (2. order) :-0.1578873E+00 (-0.1575926E+00)
- number of electron 512.0000004 magnetization
- augmentation part 53.5698785 magnetization
-
- Broyden mixing:
- rms(total) = 0.15301E+02 rms(broyden)= 0.15300E+02
- rms(prec ) = 0.16575E+02
- weight for this iteration 100.00
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1957.98898647
- Ewald energy TEWEN = -24751.75528992
- -Hartree energ DENC = -7477.36693752
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 592.98155804
- PAW double counting = 25569.98736858 -25757.03612884
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -3276.26502483
- atomic energy EATOM = 30099.62314931
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -3041.84231871 eV
-
- energy without entropy = -3041.84231871 energy(sigma->0) = -3041.84231871
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 6) ---------------------------------------
-
-
- POTLOK: cpu time 0.4290: real time 0.4367
- SETDIJ: cpu time 0.3636: real time 0.3659
- EDDIAG: cpu time 3.4456: real time 3.5943
- RMM-DIIS: cpu time 20.3821: real time 20.7521
- ORTHCH: cpu time 0.1059: real time 0.1066
- DOS: cpu time 0.0009: real time 0.0009
- CHARGE: cpu time 1.6523: real time 1.7151
- MIXING: cpu time 0.9122: real time 0.9207
- --------------------------------------------
- LOOP: cpu time 27.2916: real time 27.8923
-
- eigenvalue-minimisations : 2525
- total energy-change (2. order) : 0.3009434E+03 (-0.5397773E+02)
- number of electron 512.0000003 magnetization
- augmentation part 47.8666179 magnetization
-
- Broyden mixing:
- rms(total) = 0.84266E+01 rms(broyden)= 0.84264E+01
- rms(prec ) = 0.86134E+01
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.7467
- 1.7467
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1957.98898647
- Ewald energy TEWEN = -24751.75528992
- -Hartree energ DENC = -8827.02427479
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 785.04531975
- PAW double counting = 36385.53466306 -36590.85078659
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -1799.46070877
- atomic energy EATOM = 30099.62314931
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -2740.89894149 eV
-
- energy without entropy = -2740.89894149 energy(sigma->0) = -2740.89894149
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 7) ---------------------------------------
-
-
- POTLOK: cpu time 0.4226: real time 0.4267
- SETDIJ: cpu time 0.3664: real time 0.3687
- EDDIAG: cpu time 3.2856: real time 3.3126
- RMM-DIIS: cpu time 21.0417: real time 21.6921
- ORTHCH: cpu time 0.1155: real time 0.1162
- DOS: cpu time 0.0033: real time 0.0033
- CHARGE: cpu time 1.6947: real time 1.7100
- MIXING: cpu time 0.0066: real time 0.0195
- --------------------------------------------
- LOOP: cpu time 26.9363: real time 27.6491
-
- eigenvalue-minimisations : 2764
- total energy-change (2. order) :-0.2438432E+02 (-0.2613955E+02)
- number of electron 512.0000003 magnetization
- augmentation part 44.2579405 magnetization
-
- Broyden mixing:
- rms(total) = 0.27475E+01 rms(broyden)= 0.27465E+01
- rms(prec ) = 0.30813E+01
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.6731
- 1.6731 1.6731
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1957.98898647
- Ewald energy TEWEN = -24751.75528992
- -Hartree energ DENC = -9257.28558305
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 806.32740451
- PAW double counting = 50668.51092546 -50882.10358149
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -1406.58927120
- atomic energy EATOM = 30099.62314931
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -2765.28325991 eV
-
- energy without entropy = -2765.28325991 energy(sigma->0) = -2765.28325991
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 8) ---------------------------------------
-
-
- POTLOK: cpu time 0.4109: real time 0.4140
- SETDIJ: cpu time 0.3645: real time 0.3668
- EDDIAG: cpu time 3.3217: real time 3.3495
- RMM-DIIS: cpu time 20.5928: real time 20.9749
- ORTHCH: cpu time 0.1004: real time 0.1011
- DOS: cpu time 0.0008: real time 0.0008
- CHARGE: cpu time 1.7089: real time 1.7239
- MIXING: cpu time 0.0075: real time 0.0075
- --------------------------------------------
- LOOP: cpu time 26.5074: real time 26.9384
-
- eigenvalue-minimisations : 2634
- total energy-change (2. order) : 0.2411168E+01 (-0.1154514E+02)
- number of electron 512.0000003 magnetization
- augmentation part 47.1340963 magnetization
-
- Broyden mixing:
- rms(total) = 0.14689E+01 rms(broyden)= 0.14684E+01
- rms(prec ) = 0.17164E+01
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.4797
- 2.2125 1.1132 1.1132
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1957.98898647
- Ewald energy TEWEN = -24751.75528992
- -Hartree energ DENC = -8699.29973372
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 755.25552905
- PAW double counting = 53503.81923924 -53714.12705792
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -1914.37691445
- atomic energy EATOM = 30099.62314931
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -2762.87209194 eV
-
- energy without entropy = -2762.87209194 energy(sigma->0) = -2762.87209194
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 9) ---------------------------------------
-
-
- POTLOK: cpu time 0.4133: real time 0.4206
- SETDIJ: cpu time 0.3647: real time 0.3671
- EDDIAG: cpu time 3.3212: real time 3.3489
- RMM-DIIS: cpu time 21.6956: real time 21.8869
- ORTHCH: cpu time 0.0995: real time 0.1001
- DOS: cpu time 0.0013: real time 0.0013
- CHARGE: cpu time 1.6398: real time 1.6555
- MIXING: cpu time 0.0076: real time 0.0077
- --------------------------------------------
- LOOP: cpu time 27.5430: real time 27.7881
-
- eigenvalue-minimisations : 2880
- total energy-change (2. order) : 0.3894405E+01 (-0.1027614E+01)
- number of electron 512.0000003 magnetization
- augmentation part 46.5812523 magnetization
-
- Broyden mixing:
- rms(total) = 0.33367E+00 rms(broyden)= 0.33366E+00
- rms(prec ) = 0.40808E+00
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.5076
- 2.3808 1.0720 1.2887 1.2887
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1957.98898647
- Ewald energy TEWEN = -24751.75528992
- -Hartree energ DENC = -8928.94658189
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 792.30329227
- PAW double counting = 57156.08047285 -57370.57713046
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -1713.69458545
- atomic energy EATOM = 30099.62314931
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -2758.97768684 eV
-
- energy without entropy = -2758.97768684 energy(sigma->0) = -2758.97768684
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 10) ---------------------------------------
-
-
- POTLOK: cpu time 0.4133: real time 0.4172
- SETDIJ: cpu time 0.3667: real time 0.3693
- EDDIAG: cpu time 3.3094: real time 3.3381
- RMM-DIIS: cpu time 21.6227: real time 21.8113
- ORTHCH: cpu time 0.0980: real time 0.0987
- DOS: cpu time 0.0019: real time 0.0019
- CHARGE: cpu time 1.6856: real time 1.7015
- MIXING: cpu time 0.0075: real time 0.0076
- --------------------------------------------
- LOOP: cpu time 27.5052: real time 27.7455
-
- eigenvalue-minimisations : 2883
- total energy-change (2. order) :-0.5080966E+00 (-0.1013374E+01)
- number of electron 512.0000003 magnetization
- augmentation part 45.7646133 magnetization
-
- Broyden mixing:
- rms(total) = 0.42647E+00 rms(broyden)= 0.42623E+00
- rms(prec ) = 0.52113E+00
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.5435
- 2.6289 2.0293 1.0150 1.0223 1.0223
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1957.98898647
- Ewald energy TEWEN = -24751.75528992
- -Hartree energ DENC = -9031.47944137
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 796.96872218
- PAW double counting = 57911.48144667 -58128.19461827
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -1614.11873853
- atomic energy EATOM = 30099.62314931
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -2759.48578346 eV
-
- energy without entropy = -2759.48578346 energy(sigma->0) = -2759.48578346
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 11) ---------------------------------------
-
-
- POTLOK: cpu time 0.4073: real time 0.4096
- SETDIJ: cpu time 0.3628: real time 0.3653
- EDDIAG: cpu time 3.2834: real time 3.3121
- RMM-DIIS: cpu time 21.5717: real time 21.7601
- ORTHCH: cpu time 0.0973: real time 0.0980
- DOS: cpu time 0.0004: real time 0.0004
- CHARGE: cpu time 1.6928: real time 1.7091
- MIXING: cpu time 0.0073: real time 0.0073
- --------------------------------------------
- LOOP: cpu time 27.4230: real time 27.6619
-
- eigenvalue-minimisations : 2879
- total energy-change (2. order) : 0.3752853E+00 (-0.1685581E+00)
- number of electron 512.0000003 magnetization
- augmentation part 46.0018998 magnetization
-
- Broyden mixing:
- rms(total) = 0.13858E+00 rms(broyden)= 0.13857E+00
- rms(prec ) = 0.16031E+00
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.6169
- 2.7001 2.7001 1.2304 1.0384 1.0161 1.0161
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1957.98898647
- Ewald energy TEWEN = -24751.75528992
- -Hartree energ DENC = -8964.08048258
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 788.18030299
- PAW double counting = 57853.25143493 -58069.90488221
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -1672.41371720
- atomic energy EATOM = 30099.62314931
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -2759.11049821 eV
-
- energy without entropy = -2759.11049821 energy(sigma->0) = -2759.11049821
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 12) ---------------------------------------
-
-
- POTLOK: cpu time 0.4046: real time 0.4118
- SETDIJ: cpu time 0.3654: real time 0.3680
- EDDIAG: cpu time 3.3413: real time 3.3708
- RMM-DIIS: cpu time 21.9551: real time 22.1466
- ORTHCH: cpu time 0.0937: real time 0.0944
- DOS: cpu time 0.0020: real time 0.0020
- CHARGE: cpu time 1.6967: real time 1.7123
- MIXING: cpu time 0.0071: real time 0.0072
- --------------------------------------------
- LOOP: cpu time 27.8658: real time 28.1130
-
- eigenvalue-minimisations : 2945
- total energy-change (2. order) : 0.1313648E-02 (-0.4962148E-01)
- number of electron 512.0000003 magnetization
- augmentation part 46.1215366 magnetization
-
- Broyden mixing:
- rms(total) = 0.58639E-01 rms(broyden)= 0.58573E-01
- rms(prec ) = 0.61842E-01
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.7373
- 3.7182 2.4394 2.0823 1.0036 1.0036 1.0026 0.9112
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1957.98898647
- Ewald energy TEWEN = -24751.75528992
- -Hartree energ DENC = -8946.84370197
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 788.22771961
- PAW double counting = 57704.32412612 -57921.02260020
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -1689.65157398
- atomic energy EATOM = 30099.62314931
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -2759.10918456 eV
-
- energy without entropy = -2759.10918456 energy(sigma->0) = -2759.10918456
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 13) ---------------------------------------
-
-
- POTLOK: cpu time 0.4126: real time 0.4160
- SETDIJ: cpu time 0.3653: real time 0.3677
- EDDIAG: cpu time 3.2938: real time 3.3225
- RMM-DIIS: cpu time 23.3467: real time 23.5502
- ORTHCH: cpu time 0.0941: real time 0.0948
- DOS: cpu time 0.0003: real time 0.0003
- CHARGE: cpu time 1.6335: real time 1.6494
- MIXING: cpu time 0.0073: real time 0.0073
- --------------------------------------------
- LOOP: cpu time 29.1536: real time 29.4083
-
- eigenvalue-minimisations : 3194
- total energy-change (2. order) :-0.6144415E-02 (-0.8297819E-02)
- number of electron 512.0000003 magnetization
- augmentation part 46.1210150 magnetization
-
- Broyden mixing:
- rms(total) = 0.45494E-01 rms(broyden)= 0.45490E-01
- rms(prec ) = 0.48510E-01
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.7080
- 4.2708 2.4696 2.1409 0.9849 0.9849 1.1030 0.8551 0.8551
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1957.98898647
- Ewald energy TEWEN = -24751.75528992
- -Hartree energ DENC = -8950.31787048
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 789.20331883
- PAW double counting = 57859.42296026 -58076.06211343
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -1687.21847001
- atomic energy EATOM = 30099.62314931
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -2759.11532897 eV
-
- energy without entropy = -2759.11532897 energy(sigma->0) = -2759.11532897
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 14) ---------------------------------------
-
-
- POTLOK: cpu time 0.4112: real time 0.4136
- SETDIJ: cpu time 0.3672: real time 0.3697
- EDDIAG: cpu time 3.3056: real time 3.3346
- RMM-DIIS: cpu time 21.6327: real time 22.0145
- ORTHCH: cpu time 0.1479: real time 0.1493
- DOS: cpu time 0.0261: real time 0.0263
- CHARGE: cpu time 1.6860: real time 1.7022
- MIXING: cpu time 0.0079: real time 0.0080
- --------------------------------------------
- LOOP: cpu time 27.5846: real time 28.0182
-
- eigenvalue-minimisations : 2902
- total energy-change (2. order) :-0.3419217E-02 (-0.2171307E-02)
- number of electron 512.0000003 magnetization
- augmentation part 46.1416185 magnetization
-
- Broyden mixing:
- rms(total) = 0.54125E-01 rms(broyden)= 0.54122E-01
- rms(prec ) = 0.62931E-01
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.7176
- 4.4075 2.4318 2.4318 1.0392 1.0392 1.1512 1.1512 0.9030 0.9030
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1957.98898647
- Ewald energy TEWEN = -24751.75528992
- -Hartree energ DENC = -8947.55990098
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 789.02999286
- PAW double counting = 57933.67689589 -58150.24438012
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -1689.87820170
- atomic energy EATOM = 30099.62314931
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -2759.11874819 eV
-
- energy without entropy = -2759.11874819 energy(sigma->0) = -2759.11874819
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 15) ---------------------------------------
-
-
- POTLOK: cpu time 0.4108: real time 0.4186
- SETDIJ: cpu time 0.3629: real time 0.3655
- EDDIAG: cpu time 3.6095: real time 3.7206
- RMM-DIIS: cpu time 21.9396: real time 22.2882
- ORTHCH: cpu time 0.0954: real time 0.0960
- DOS: cpu time 0.0004: real time 0.0004
- CHARGE: cpu time 1.6900: real time 1.7052
- MIXING: cpu time 0.0080: real time 0.0080
- --------------------------------------------
- LOOP: cpu time 28.1166: real time 28.6026
-
- eigenvalue-minimisations : 2942
- total energy-change (2. order) : 0.3193716E-02 (-0.8621474E-03)
- number of electron 512.0000003 magnetization
- augmentation part 46.1245960 magnetization
-
- Broyden mixing:
- rms(total) = 0.23275E-01 rms(broyden)= 0.23274E-01
- rms(prec ) = 0.27923E-01
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.8061
- 5.2937 2.6429 1.9963 1.9963 1.0188 1.0188 1.3848 0.9439 0.9439 0.8213
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1957.98898647
- Ewald energy TEWEN = -24751.75528992
- -Hartree energ DENC = -8951.94619746
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 789.53317108
- PAW double counting = 58026.99858120 -58243.54374183
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -1686.01421332
- atomic energy EATOM = 30099.62314931
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -2759.11555448 eV
-
- energy without entropy = -2759.11555448 energy(sigma->0) = -2759.11555448
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 16) ---------------------------------------
-
-
- POTLOK: cpu time 0.4158: real time 0.4198
- SETDIJ: cpu time 0.3567: real time 0.3590
- EDDIAG: cpu time 3.2878: real time 3.3148
- RMM-DIIS: cpu time 21.8763: real time 22.4051
- ORTHCH: cpu time 0.0958: real time 0.0964
- DOS: cpu time 0.0003: real time 0.0003
- CHARGE: cpu time 1.6878: real time 1.7025
- MIXING: cpu time 0.0080: real time 0.0080
- --------------------------------------------
- LOOP: cpu time 27.7285: real time 28.3059
-
- eigenvalue-minimisations : 2945
- total energy-change (2. order) : 0.1698033E-03 (-0.9790279E-03)
- number of electron 512.0000003 magnetization
- augmentation part 46.0993536 magnetization
-
- Broyden mixing:
- rms(total) = 0.38962E-02 rms(broyden)= 0.38712E-02
- rms(prec ) = 0.42356E-02
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.7123
- 4.3736 2.7805 2.2159 2.2159 1.0197 1.0197 1.4127 1.2143 0.8693 0.8566
- 0.8566
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1957.98898647
- Ewald energy TEWEN = -24751.75528992
- -Hartree energ DENC = -8954.90543163
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 789.62532579
- PAW double counting = 58075.68906198 -58292.24360349
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -1683.13758317
- atomic energy EATOM = 30099.62314931
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -2759.11538467 eV
-
- energy without entropy = -2759.11538467 energy(sigma->0) = -2759.11538467
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 17) ---------------------------------------
-
-
- POTLOK: cpu time 0.4244: real time 0.4267
- SETDIJ: cpu time 1.3504: real time 1.3618
- EDDIAG: cpu time 3.2722: real time 3.2992
- RMM-DIIS: cpu time 22.4619: real time 22.9794
- ORTHCH: cpu time 0.0938: real time 0.0945
- DOS: cpu time 0.0014: real time 0.0014
- CHARGE: cpu time 1.6252: real time 1.6404
- MIXING: cpu time 0.0079: real time 0.0080
- --------------------------------------------
- LOOP: cpu time 29.2371: real time 29.8113
-
- eigenvalue-minimisations : 3026
- total energy-change (2. order) :-0.1502959E-03 (-0.1896731E-03)
- number of electron 512.0000003 magnetization
- augmentation part 46.0965200 magnetization
-
- Broyden mixing:
- rms(total) = 0.95770E-02 rms(broyden)= 0.95764E-02
- rms(prec ) = 0.97739E-02
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.5847
- 4.4880 2.7763 2.2227 2.2227 1.0199 1.0199 1.4212 1.2107 0.8709 0.8556
- 0.8556 0.0534
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1957.98898647
- Ewald energy TEWEN = -24751.75528992
- -Hartree energ DENC = -8954.58320176
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 789.46481450
- PAW double counting = 58051.33020625 -58267.90955645
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -1683.27464336
- atomic energy EATOM = 30099.62314931
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -2759.11553497 eV
-
- energy without entropy = -2759.11553497 energy(sigma->0) = -2759.11553497
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 18) ---------------------------------------
-
-
- POTLOK: cpu time 0.4134: real time 0.4201
- SETDIJ: cpu time 0.3676: real time 0.3700
- EDDIAG: cpu time 3.5712: real time 3.7130
- RMM-DIIS: cpu time 16.3810: real time 16.7032
- ORTHCH: cpu time 0.0940: real time 0.0947
- DOS: cpu time 0.0004: real time 0.0004
- --------------------------------------------
- LOOP: cpu time 20.8275: real time 21.3013
-
- eigenvalue-minimisations : 1909
- total energy-change (2. order) :-0.1972319E-04 (-0.1930657E-04)
- number of electron 512.0000003 magnetization
- augmentation part 46.0965200 magnetization
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1957.98898647
- Ewald energy TEWEN = -24751.75528992
- -Hartree energ DENC = -8954.61914649
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 789.45866930
- PAW double counting = 58055.02981690 -58271.61022103
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -1683.23151923
- atomic energy EATOM = 30099.62314931
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -2759.11555469 eV
-
- energy without entropy = -2759.11555469 energy(sigma->0) = -2759.11555469
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
- average (electrostatic) potential at core
- the test charge radii are 1.2481 0.7215
- (the norm of the test charge is 1.0000)
- 1 -40.2476 2 -39.1528 3 -40.6207 4 -39.3786 5 -40.4739
- 6 -40.0988 7 -39.4369 8 -39.9527 9 -40.1314 10 -39.6239
- 11 -40.0933 12 -40.3041 13 -40.1559 14 -40.5228 15 -39.8727
- 16 -39.7891 17 -40.0246 18 -40.3643 19 -40.4759 20 -40.0340
- 21 -40.1328 22 -39.4726 23 -39.9694 24 -40.3301 25 -39.8556
- 26 -40.0958 27 -39.3556 28 -39.1250 29 -39.9182 30 -39.8680
- 31 -40.3266 32 -40.1257 33 -74.6865 34 -75.1884 35 -73.4006
- 36 -74.4523 37 -73.9016 38 -73.4973 39 -74.3797 40 -74.7961
- 41 -73.7086 42 -73.7009 43 -75.5990 44 -73.4846 45 -74.3688
- 46 -72.8900 47 -73.2681 48 -74.3261 49 -74.2072 50 -73.5295
- 51 -73.6864 52 -73.4150 53 -75.0945 54 -74.5800 55 -74.0953
- 56 -74.7897 57 -74.7173 58 -74.6323 59 -73.7873 60 -74.2122
- 61 -74.3077 62 -74.2043 63 -74.2943 64 -73.0568 65 -73.5495
- 66 -73.8518 67 -73.3247 68 -74.5893 69 -73.9078 70 -74.1701
- 71 -73.7729 72 -73.7401 73 -73.4577 74 -73.0912 75 -74.0384
- 76 -73.8207 77 -75.2159 78 -73.4383 79 -73.3396 80 -73.6927
- 81 -73.7007 82 -73.8152 83 -74.5574 84 -73.3508 85 -73.2658
- 86 -74.1841 87 -75.0440 88 -74.6316 89 -74.2844 90 -73.3006
- 91 -73.4123 92 -74.1131 93 -73.5859 94 -74.0884 95 -73.7197
- 96 -73.5379
-
-
-
- E-fermi : 3.8512 XC(G=0): -12.0362 alpha+bet :-12.5908
-
- Fermi energy: 3.8512052398
-
- k-point 1 : 0.2500 0.2500 0.2500
- band No. band energies occupation
- 1 -16.5486 2.00000
- 2 -16.3471 2.00000
- 3 -16.1983 2.00000
- 4 -16.1343 2.00000
- 5 -15.9099 2.00000
- 6 -15.7813 2.00000
- 7 -15.6769 2.00000
- 8 -15.6276 2.00000
- 9 -15.5212 2.00000
- 10 -15.4723 2.00000
- 11 -15.4250 2.00000
- 12 -15.3534 2.00000
- 13 -15.3277 2.00000
- 14 -15.2819 2.00000
- 15 -15.2094 2.00000
- 16 -15.1801 2.00000
- 17 -15.1259 2.00000
- 18 -15.0715 2.00000
- 19 -15.0076 2.00000
- 20 -14.9816 2.00000
- 21 -14.9688 2.00000
- 22 -14.9325 2.00000
- 23 -14.8808 2.00000
- 24 -14.8520 2.00000
- 25 -14.8189 2.00000
- 26 -14.7740 2.00000
- 27 -14.7221 2.00000
- 28 -14.6891 2.00000
- 29 -14.6397 2.00000
- 30 -14.5857 2.00000
- 31 -14.5229 2.00000
- 32 -14.5011 2.00000
- 33 -14.4590 2.00000
- 34 -14.4186 2.00000
- 35 -14.4069 2.00000
- 36 -14.3791 2.00000
- 37 -14.3494 2.00000
- 38 -14.3025 2.00000
- 39 -14.2858 2.00000
- 40 -14.2591 2.00000
- 41 -14.2216 2.00000
- 42 -14.1835 2.00000
- 43 -14.1532 2.00000
- 44 -14.1241 2.00000
- 45 -14.0784 2.00000
- 46 -14.0070 2.00000
- 47 -13.9736 2.00000
- 48 -13.9431 2.00000
- 49 -13.9161 2.00000
- 50 -13.8914 2.00000
- 51 -13.8481 2.00000
- 52 -13.8177 2.00000
- 53 -13.7841 2.00000
- 54 -13.7618 2.00000
- 55 -13.7185 2.00000
- 56 -13.6897 2.00000
- 57 -13.6685 2.00000
- 58 -13.6169 2.00000
- 59 -13.5905 2.00000
- 60 -13.5805 2.00000
- 61 -13.5214 2.00000
- 62 -13.3391 2.00000
- 63 -13.2997 2.00000
- 64 -13.1375 2.00000
- 65 -2.7886 2.00000
- 66 -2.7609 2.00000
- 67 -2.6877 2.00000
- 68 -2.5357 2.00000
- 69 -2.4747 2.00000
- 70 -2.4032 2.00000
- 71 -2.3711 2.00000
- 72 -2.2892 2.00000
- 73 -2.2787 2.00000
- 74 -2.1973 2.00000
- 75 -2.1239 2.00000
- 76 -2.0704 2.00000
- 77 -2.0258 2.00000
- 78 -1.9790 2.00000
- 79 -1.9377 2.00000
- 80 -1.8842 2.00000
- 81 -1.8756 2.00000
- 82 -1.8242 2.00000
- 83 -1.7717 2.00000
- 84 -1.7496 2.00000
- 85 -1.7164 2.00000
- 86 -1.7060 2.00000
- 87 -1.6613 2.00000
- 88 -1.6305 2.00000
- 89 -1.5985 2.00000
- 90 -1.5548 2.00000
- 91 -1.5165 2.00000
- 92 -1.4719 2.00000
- 93 -1.4453 2.00000
- 94 -1.4076 2.00000
- 95 -1.3940 2.00000
- 96 -1.3678 2.00000
- 97 -1.3375 2.00000
- 98 -1.3064 2.00000
- 99 -1.2773 2.00000
- 100 -1.2574 2.00000
- 101 -1.2243 2.00000
- 102 -1.2032 2.00000
- 103 -1.1505 2.00000
- 104 -1.1334 2.00000
- 105 -1.1055 2.00000
- 106 -1.0803 2.00000
- 107 -1.0577 2.00000
- 108 -1.0434 2.00000
- 109 -1.0146 2.00000
- 110 -0.9890 2.00000
- 111 -0.9662 2.00000
- 112 -0.9474 2.00000
- 113 -0.9239 2.00000
- 114 -0.8876 2.00000
- 115 -0.8529 2.00000
- 116 -0.8184 2.00000
- 117 -0.7986 2.00000
- 118 -0.7568 2.00000
- 119 -0.6985 2.00000
- 120 -0.6619 2.00000
- 121 -0.6497 2.00000
- 122 -0.6214 2.00000
- 123 -0.5993 2.00000
- 124 -0.5777 2.00000
- 125 -0.5622 2.00000
- 126 -0.5145 2.00000
- 127 -0.4768 2.00000
- 128 -0.4450 2.00000
- 129 -0.4324 2.00000
- 130 -0.4156 2.00000
- 131 -0.3636 2.00000
- 132 -0.3189 2.00000
- 133 -0.2887 2.00000
- 134 -0.2560 2.00000
- 135 -0.2506 2.00000
- 136 -0.2356 2.00000
- 137 -0.1946 2.00000
- 138 -0.1369 2.00000
- 139 -0.1153 2.00000
- 140 -0.0880 2.00000
- 141 -0.0644 2.00000
- 142 -0.0364 2.00000
- 143 0.0047 2.00000
- 144 0.0176 2.00000
- 145 0.0466 2.00000
- 146 0.0644 2.00000
- 147 0.1038 2.00000
- 148 0.1458 2.00000
- 149 0.1702 2.00000
- 150 0.1888 2.00000
- 151 0.2279 2.00000
- 152 0.2586 2.00000
- 153 0.3092 2.00000
- 154 0.3308 2.00000
- 155 0.3395 2.00000
- 156 0.3722 2.00000
- 157 0.4326 2.00000
- 158 0.4499 2.00000
- 159 0.4640 2.00000
- 160 0.4931 2.00000
- 161 0.5182 2.00000
- 162 0.5460 2.00000
- 163 0.5676 2.00000
- 164 0.6011 2.00000
- 165 0.6374 2.00000
- 166 0.6833 2.00000
- 167 0.7211 2.00000
- 168 0.7437 2.00000
- 169 0.7770 2.00000
- 170 0.8139 2.00000
- 171 0.8437 2.00000
- 172 0.8618 2.00000
- 173 0.8973 2.00000
- 174 0.9301 2.00000
- 175 0.9680 2.00000
- 176 0.9867 2.00000
- 177 1.0174 2.00000
- 178 1.0354 2.00000
- 179 1.0675 2.00000
- 180 1.0893 2.00000
- 181 1.1348 2.00000
- 182 1.1507 2.00000
- 183 1.1908 2.00000
- 184 1.2111 2.00000
- 185 1.2536 2.00000
- 186 1.2933 2.00000
- 187 1.2984 2.00000
- 188 1.3249 2.00000
- 189 1.3391 2.00000
- 190 1.3612 2.00000
- 191 1.4146 2.00000
- 192 1.4399 2.00000
- 193 1.4621 2.00000
- 194 1.5017 2.00000
- 195 1.5263 2.00000
- 196 1.5379 2.00000
- 197 1.5898 2.00000
- 198 1.6172 2.00000
- 199 1.6568 2.00000
- 200 1.6825 2.00000
- 201 1.7182 2.00000
- 202 1.7370 2.00000
- 203 1.7666 2.00000
- 204 1.7888 2.00000
- 205 1.8044 2.00000
- 206 1.8240 2.00000
- 207 1.8433 2.00000
- 208 1.8739 2.00000
- 209 1.9003 2.00000
- 210 1.9394 2.00000
- 211 1.9486 2.00000
- 212 1.9704 2.00000
- 213 1.9830 2.00000
- 214 2.0347 2.00000
- 215 2.0445 2.00000
- 216 2.0628 2.00000
- 217 2.0922 2.00000
- 218 2.1126 2.00000
- 219 2.1572 2.00000
- 220 2.1683 2.00000
- 221 2.1876 2.00000
- 222 2.2421 2.00000
- 223 2.2537 2.00000
- 224 2.2820 2.00000
- 225 2.3284 2.00000
- 226 2.3569 2.00000
- 227 2.3829 2.00000
- 228 2.4034 2.00000
- 229 2.4170 2.00000
- 230 2.4470 2.00000
- 231 2.4929 2.00000
- 232 2.5181 2.00000
- 233 2.5476 2.00000
- 234 2.5688 2.00000
- 235 2.6036 2.00000
- 236 2.6305 2.00000
- 237 2.6485 2.00000
- 238 2.7078 2.00000
- 239 2.7494 2.00000
- 240 2.7814 2.00000
- 241 2.8264 2.00000
- 242 2.8537 2.00000
- 243 2.8818 2.00000
- 244 2.9414 2.00000
- 245 2.9839 2.00000
- 246 2.9977 2.00000
- 247 3.0071 2.00000
- 248 3.0390 2.00000
- 249 3.0762 2.00000
- 250 3.1080 2.00000
- 251 3.1803 2.00000
- 252 3.2476 2.00000
- 253 3.2702 2.00000
- 254 3.3358 2.00000
- 255 3.4881 2.00000
- 256 3.5544 2.00000
- 257 7.7796 0.00000
- 258 7.8220 0.00000
- 259 7.8912 0.00000
- 260 7.9653 0.00000
- 261 8.0840 0.00000
- 262 8.1437 0.00000
- 263 8.1781 0.00000
- 264 8.2511 0.00000
- 265 8.3378 0.00000
- 266 8.3578 0.00000
- 267 8.4217 0.00000
- 268 8.4578 0.00000
- 269 8.4984 0.00000
- 270 8.5429 0.00000
- 271 8.6112 0.00000
- 272 8.6388 0.00000
- 273 8.6631 0.00000
- 274 8.7207 0.00000
- 275 8.7635 0.00000
- 276 8.7889 0.00000
- 277 8.8373 0.00000
- 278 8.8772 0.00000
- 279 8.9098 0.00000
- 280 8.9408 0.00000
- 281 8.9851 0.00000
- 282 8.9930 0.00000
- 283 9.0652 0.00000
- 284 9.1180 0.00000
- 285 9.1385 0.00000
- 286 9.1679 0.00000
- 287 9.2153 0.00000
- 288 9.2261 0.00000
- 289 9.2645 0.00000
- 290 9.3136 0.00000
- 291 9.3532 0.00000
- 292 9.3634 0.00000
- 293 9.3988 0.00000
- 294 9.4255 0.00000
- 295 9.4558 0.00000
- 296 9.5056 0.00000
- 297 9.5339 0.00000
- 298 9.5895 0.00000
- 299 9.6333 0.00000
- 300 9.6850 0.00000
- 301 9.7076 0.00000
- 302 9.7344 0.00000
- 303 9.7791 0.00000
- 304 9.8402 0.00000
- 305 9.9170 0.00000
- 306 9.9790 0.00000
- 307 10.0379 0.00000
- 308 10.1043 0.00000
-
- k-point 2 : -0.2500 -0.2500 0.2500
- band No. band energies occupation
- 1 -16.5486 2.00000
- 2 -16.3426 2.00000
- 3 -16.2036 2.00000
- 4 -16.1436 2.00000
- 5 -15.8824 2.00000
- 6 -15.8067 2.00000
- 7 -15.6561 2.00000
- 8 -15.6204 2.00000
- 9 -15.5214 2.00000
- 10 -15.4974 2.00000
- 11 -15.4333 2.00000
- 12 -15.3654 2.00000
- 13 -15.3183 2.00000
- 14 -15.2535 2.00000
- 15 -15.2247 2.00000
- 16 -15.1802 2.00000
- 17 -15.1342 2.00000
- 18 -15.0399 2.00000
- 19 -15.0014 2.00000
- 20 -14.9817 2.00000
- 21 -14.9620 2.00000
- 22 -14.9327 2.00000
- 23 -14.9041 2.00000
- 24 -14.8546 2.00000
- 25 -14.8405 2.00000
- 26 -14.7886 2.00000
- 27 -14.7187 2.00000
- 28 -14.6856 2.00000
- 29 -14.6180 2.00000
- 30 -14.5822 2.00000
- 31 -14.5209 2.00000
- 32 -14.5072 2.00000
- 33 -14.4814 2.00000
- 34 -14.4188 2.00000
- 35 -14.3916 2.00000
- 36 -14.3721 2.00000
- 37 -14.3353 2.00000
- 38 -14.2979 2.00000
- 39 -14.2834 2.00000
- 40 -14.2567 2.00000
- 41 -14.2383 2.00000
- 42 -14.1851 2.00000
- 43 -14.1498 2.00000
- 44 -14.1196 2.00000
- 45 -14.0775 2.00000
- 46 -14.0207 2.00000
- 47 -13.9761 2.00000
- 48 -13.9549 2.00000
- 49 -13.9100 2.00000
- 50 -13.8800 2.00000
- 51 -13.8468 2.00000
- 52 -13.8210 2.00000
- 53 -13.7832 2.00000
- 54 -13.7603 2.00000
- 55 -13.7077 2.00000
- 56 -13.6996 2.00000
- 57 -13.6600 2.00000
- 58 -13.6313 2.00000
- 59 -13.5918 2.00000
- 60 -13.5827 2.00000
- 61 -13.5160 2.00000
- 62 -13.3381 2.00000
- 63 -13.3009 2.00000
- 64 -13.1366 2.00000
- 65 -2.7896 2.00000
- 66 -2.7513 2.00000
- 67 -2.7056 2.00000
- 68 -2.5509 2.00000
- 69 -2.4592 2.00000
- 70 -2.3943 2.00000
- 71 -2.3629 2.00000
- 72 -2.2877 2.00000
- 73 -2.2409 2.00000
- 74 -2.1973 2.00000
- 75 -2.1416 2.00000
- 76 -2.0893 2.00000
- 77 -2.0279 2.00000
- 78 -2.0013 2.00000
- 79 -1.9514 2.00000
- 80 -1.9123 2.00000
- 81 -1.8624 2.00000
- 82 -1.8094 2.00000
- 83 -1.7711 2.00000
- 84 -1.7550 2.00000
- 85 -1.7401 2.00000
- 86 -1.6877 2.00000
- 87 -1.6458 2.00000
- 88 -1.5972 2.00000
- 89 -1.5795 2.00000
- 90 -1.5476 2.00000
- 91 -1.5112 2.00000
- 92 -1.4767 2.00000
- 93 -1.4608 2.00000
- 94 -1.4203 2.00000
- 95 -1.3954 2.00000
- 96 -1.3704 2.00000
- 97 -1.3403 2.00000
- 98 -1.3162 2.00000
- 99 -1.2938 2.00000
- 100 -1.2667 2.00000
- 101 -1.2380 2.00000
- 102 -1.1839 2.00000
- 103 -1.1684 2.00000
- 104 -1.1426 2.00000
- 105 -1.1169 2.00000
- 106 -1.0854 2.00000
- 107 -1.0447 2.00000
- 108 -1.0281 2.00000
- 109 -0.9940 2.00000
- 110 -0.9709 2.00000
- 111 -0.9537 2.00000
- 112 -0.9353 2.00000
- 113 -0.9112 2.00000
- 114 -0.8715 2.00000
- 115 -0.8497 2.00000
- 116 -0.7981 2.00000
- 117 -0.7896 2.00000
- 118 -0.7631 2.00000
- 119 -0.7186 2.00000
- 120 -0.6776 2.00000
- 121 -0.6564 2.00000
- 122 -0.6369 2.00000
- 123 -0.6014 2.00000
- 124 -0.5787 2.00000
- 125 -0.5577 2.00000
- 126 -0.5229 2.00000
- 127 -0.4899 2.00000
- 128 -0.4673 2.00000
- 129 -0.4354 2.00000
- 130 -0.4060 2.00000
- 131 -0.3540 2.00000
- 132 -0.3225 2.00000
- 133 -0.2908 2.00000
- 134 -0.2763 2.00000
- 135 -0.2383 2.00000
- 136 -0.1997 2.00000
- 137 -0.1702 2.00000
- 138 -0.1442 2.00000
- 139 -0.1116 2.00000
- 140 -0.0898 2.00000
- 141 -0.0521 2.00000
- 142 -0.0346 2.00000
- 143 -0.0187 2.00000
- 144 -0.0039 2.00000
- 145 0.0317 2.00000
- 146 0.0802 2.00000
- 147 0.1038 2.00000
- 148 0.1492 2.00000
- 149 0.1812 2.00000
- 150 0.2107 2.00000
- 151 0.2183 2.00000
- 152 0.2603 2.00000
- 153 0.3053 2.00000
- 154 0.3134 2.00000
- 155 0.3456 2.00000
- 156 0.3786 2.00000
- 157 0.4066 2.00000
- 158 0.4407 2.00000
- 159 0.4525 2.00000
- 160 0.4947 2.00000
- 161 0.5038 2.00000
- 162 0.5610 2.00000
- 163 0.5940 2.00000
- 164 0.6135 2.00000
- 165 0.6624 2.00000
- 166 0.6762 2.00000
- 167 0.6954 2.00000
- 168 0.7377 2.00000
- 169 0.7699 2.00000
- 170 0.7922 2.00000
- 171 0.8291 2.00000
- 172 0.8708 2.00000
- 173 0.8973 2.00000
- 174 0.9372 2.00000
- 175 0.9748 2.00000
- 176 0.9935 2.00000
- 177 1.0169 2.00000
- 178 1.0377 2.00000
- 179 1.0567 2.00000
- 180 1.0872 2.00000
- 181 1.1299 2.00000
- 182 1.1523 2.00000
- 183 1.1932 2.00000
- 184 1.2122 2.00000
- 185 1.2298 2.00000
- 186 1.2614 2.00000
- 187 1.2921 2.00000
- 188 1.3251 2.00000
- 189 1.3522 2.00000
- 190 1.3784 2.00000
- 191 1.4155 2.00000
- 192 1.4592 2.00000
- 193 1.4741 2.00000
- 194 1.5207 2.00000
- 195 1.5386 2.00000
- 196 1.5717 2.00000
- 197 1.5854 2.00000
- 198 1.6148 2.00000
- 199 1.6448 2.00000
- 200 1.6620 2.00000
- 201 1.6935 2.00000
- 202 1.7401 2.00000
- 203 1.7495 2.00000
- 204 1.7838 2.00000
- 205 1.8017 2.00000
- 206 1.8209 2.00000
- 207 1.8455 2.00000
- 208 1.8689 2.00000
- 209 1.9009 2.00000
- 210 1.9271 2.00000
- 211 1.9488 2.00000
- 212 1.9691 2.00000
- 213 2.0178 2.00000
- 214 2.0304 2.00000
- 215 2.0469 2.00000
- 216 2.0778 2.00000
- 217 2.1090 2.00000
- 218 2.1367 2.00000
- 219 2.1510 2.00000
- 220 2.1796 2.00000
- 221 2.2167 2.00000
- 222 2.2437 2.00000
- 223 2.2671 2.00000
- 224 2.2832 2.00000
- 225 2.3175 2.00000
- 226 2.3468 2.00000
- 227 2.3678 2.00000
- 228 2.3938 2.00000
- 229 2.4354 2.00000
- 230 2.4551 2.00000
- 231 2.4761 2.00000
- 232 2.4977 2.00000
- 233 2.5241 2.00000
- 234 2.5726 2.00000
- 235 2.6279 2.00000
- 236 2.6417 2.00000
- 237 2.6898 2.00000
- 238 2.7021 2.00000
- 239 2.7436 2.00000
- 240 2.7809 2.00000
- 241 2.8016 2.00000
- 242 2.8383 2.00000
- 243 2.8902 2.00000
- 244 2.9248 2.00000
- 245 2.9464 2.00000
- 246 2.9814 2.00000
- 247 3.0046 2.00000
- 248 3.0606 2.00000
- 249 3.0875 2.00000
- 250 3.1325 2.00000
- 251 3.1483 2.00000
- 252 3.2408 2.00000
- 253 3.3026 2.00000
- 254 3.3300 2.00000
- 255 3.4729 2.00000
- 256 3.5560 2.00000
- 257 7.7793 0.00000
- 258 7.8190 0.00000
- 259 7.8876 0.00000
- 260 7.9761 0.00000
- 261 8.0310 0.00000
- 262 8.1231 0.00000
- 263 8.2027 0.00000
- 264 8.2878 0.00000
- 265 8.3258 0.00000
- 266 8.3472 0.00000
- 267 8.4310 0.00000
- 268 8.4868 0.00000
- 269 8.5118 0.00000
- 270 8.5435 0.00000
- 271 8.5862 0.00000
- 272 8.6455 0.00000
- 273 8.6654 0.00000
- 274 8.6964 0.00000
- 275 8.7646 0.00000
- 276 8.8214 0.00000
- 277 8.8614 0.00000
- 278 8.9002 0.00000
- 279 8.9278 0.00000
- 280 8.9479 0.00000
- 281 8.9905 0.00000
- 282 9.0036 0.00000
- 283 9.0531 0.00000
- 284 9.0896 0.00000
- 285 9.1159 0.00000
- 286 9.1524 0.00000
- 287 9.2238 0.00000
- 288 9.2294 0.00000
- 289 9.2523 0.00000
- 290 9.2877 0.00000
- 291 9.3222 0.00000
- 292 9.3644 0.00000
- 293 9.3911 0.00000
- 294 9.4488 0.00000
- 295 9.4795 0.00000
- 296 9.5318 0.00000
- 297 9.5487 0.00000
- 298 9.5795 0.00000
- 299 9.6134 0.00000
- 300 9.6725 0.00000
- 301 9.7221 0.00000
- 302 9.7521 0.00000
- 303 9.8030 0.00000
- 304 9.8675 0.00000
- 305 9.9320 0.00000
- 306 9.9758 0.00000
- 307 10.0522 0.00000
- 308 10.1447 0.00000
-
- k-point 3 : -0.2500 0.2500 0.2500
- band No. band energies occupation
- 1 -16.5411 2.00000
- 2 -16.3384 2.00000
- 3 -16.2182 2.00000
- 4 -16.1411 2.00000
- 5 -15.8865 2.00000
- 6 -15.8046 2.00000
- 7 -15.6983 2.00000
- 8 -15.5971 2.00000
- 9 -15.5245 2.00000
- 10 -15.4653 2.00000
- 11 -15.4237 2.00000
- 12 -15.3781 2.00000
- 13 -15.3091 2.00000
- 14 -15.2782 2.00000
- 15 -15.2032 2.00000
- 16 -15.1889 2.00000
- 17 -15.1227 2.00000
- 18 -15.0728 2.00000
- 19 -15.0209 2.00000
- 20 -14.9781 2.00000
- 21 -14.9497 2.00000
- 22 -14.9149 2.00000
- 23 -14.8894 2.00000
- 24 -14.8665 2.00000
- 25 -14.8144 2.00000
- 26 -14.7859 2.00000
- 27 -14.7368 2.00000
- 28 -14.6783 2.00000
- 29 -14.6481 2.00000
- 30 -14.5752 2.00000
- 31 -14.5309 2.00000
- 32 -14.4906 2.00000
- 33 -14.4764 2.00000
- 34 -14.4233 2.00000
- 35 -14.3885 2.00000
- 36 -14.3703 2.00000
- 37 -14.3264 2.00000
- 38 -14.3151 2.00000
- 39 -14.2853 2.00000
- 40 -14.2537 2.00000
- 41 -14.2212 2.00000
- 42 -14.2016 2.00000
- 43 -14.1458 2.00000
- 44 -14.1111 2.00000
- 45 -14.0725 2.00000
- 46 -14.0339 2.00000
- 47 -13.9853 2.00000
- 48 -13.9442 2.00000
- 49 -13.9159 2.00000
- 50 -13.8862 2.00000
- 51 -13.8443 2.00000
- 52 -13.8205 2.00000
- 53 -13.7819 2.00000
- 54 -13.7559 2.00000
- 55 -13.7094 2.00000
- 56 -13.6971 2.00000
- 57 -13.6701 2.00000
- 58 -13.6328 2.00000
- 59 -13.5893 2.00000
- 60 -13.5684 2.00000
- 61 -13.5206 2.00000
- 62 -13.3367 2.00000
- 63 -13.3051 2.00000
- 64 -13.1360 2.00000
- 65 -2.7682 2.00000
- 66 -2.7284 2.00000
- 67 -2.7093 2.00000
- 68 -2.5421 2.00000
- 69 -2.4784 2.00000
- 70 -2.4012 2.00000
- 71 -2.3703 2.00000
- 72 -2.3234 2.00000
- 73 -2.2429 2.00000
- 74 -2.1924 2.00000
- 75 -2.1621 2.00000
- 76 -2.0964 2.00000
- 77 -2.0627 2.00000
- 78 -2.0008 2.00000
- 79 -1.9256 2.00000
- 80 -1.8709 2.00000
- 81 -1.8468 2.00000
- 82 -1.8115 2.00000
- 83 -1.7902 2.00000
- 84 -1.7684 2.00000
- 85 -1.7114 2.00000
- 86 -1.6765 2.00000
- 87 -1.6576 2.00000
- 88 -1.6168 2.00000
- 89 -1.5899 2.00000
- 90 -1.5529 2.00000
- 91 -1.5007 2.00000
- 92 -1.4692 2.00000
- 93 -1.4428 2.00000
- 94 -1.4188 2.00000
- 95 -1.3899 2.00000
- 96 -1.3756 2.00000
- 97 -1.3340 2.00000
- 98 -1.3218 2.00000
- 99 -1.2858 2.00000
- 100 -1.2581 2.00000
- 101 -1.2228 2.00000
- 102 -1.1952 2.00000
- 103 -1.1791 2.00000
- 104 -1.1445 2.00000
- 105 -1.1127 2.00000
- 106 -1.0799 2.00000
- 107 -1.0692 2.00000
- 108 -1.0446 2.00000
- 109 -1.0144 2.00000
- 110 -0.9789 2.00000
- 111 -0.9362 2.00000
- 112 -0.9158 2.00000
- 113 -0.8929 2.00000
- 114 -0.8667 2.00000
- 115 -0.8547 2.00000
- 116 -0.8226 2.00000
- 117 -0.7917 2.00000
- 118 -0.7574 2.00000
- 119 -0.7250 2.00000
- 120 -0.6901 2.00000
- 121 -0.6369 2.00000
- 122 -0.6185 2.00000
- 123 -0.6042 2.00000
- 124 -0.5864 2.00000
- 125 -0.5787 2.00000
- 126 -0.5279 2.00000
- 127 -0.5155 2.00000
- 128 -0.4724 2.00000
- 129 -0.4509 2.00000
- 130 -0.4031 2.00000
- 131 -0.3624 2.00000
- 132 -0.3361 2.00000
- 133 -0.2912 2.00000
- 134 -0.2725 2.00000
- 135 -0.2416 2.00000
- 136 -0.1940 2.00000
- 137 -0.1791 2.00000
- 138 -0.1408 2.00000
- 139 -0.1218 2.00000
- 140 -0.0866 2.00000
- 141 -0.0699 2.00000
- 142 -0.0169 2.00000
- 143 0.0030 2.00000
- 144 0.0257 2.00000
- 145 0.0620 2.00000
- 146 0.0850 2.00000
- 147 0.1100 2.00000
- 148 0.1321 2.00000
- 149 0.1535 2.00000
- 150 0.2130 2.00000
- 151 0.2368 2.00000
- 152 0.2905 2.00000
- 153 0.3142 2.00000
- 154 0.3342 2.00000
- 155 0.3639 2.00000
- 156 0.3872 2.00000
- 157 0.4419 2.00000
- 158 0.4525 2.00000
- 159 0.4965 2.00000
- 160 0.5174 2.00000
- 161 0.5465 2.00000
- 162 0.5829 2.00000
- 163 0.6195 2.00000
- 164 0.6356 2.00000
- 165 0.6479 2.00000
- 166 0.6600 2.00000
- 167 0.7146 2.00000
- 168 0.7207 2.00000
- 169 0.7512 2.00000
- 170 0.7737 2.00000
- 171 0.8045 2.00000
- 172 0.8417 2.00000
- 173 0.8671 2.00000
- 174 0.8880 2.00000
- 175 0.9378 2.00000
- 176 0.9672 2.00000
- 177 1.0153 2.00000
- 178 1.0494 2.00000
- 179 1.0789 2.00000
- 180 1.1113 2.00000
- 181 1.1357 2.00000
- 182 1.1748 2.00000
- 183 1.1871 2.00000
- 184 1.2125 2.00000
- 185 1.2361 2.00000
- 186 1.2661 2.00000
- 187 1.2952 2.00000
- 188 1.3383 2.00000
- 189 1.3496 2.00000
- 190 1.3981 2.00000
- 191 1.4164 2.00000
- 192 1.4495 2.00000
- 193 1.4870 2.00000
- 194 1.4995 2.00000
- 195 1.5346 2.00000
- 196 1.5469 2.00000
- 197 1.5785 2.00000
- 198 1.6084 2.00000
- 199 1.6314 2.00000
- 200 1.6671 2.00000
- 201 1.6886 2.00000
- 202 1.7045 2.00000
- 203 1.7160 2.00000
- 204 1.7543 2.00000
- 205 1.7731 2.00000
- 206 1.8294 2.00000
- 207 1.8412 2.00000
- 208 1.8649 2.00000
- 209 1.8988 2.00000
- 210 1.9382 2.00000
- 211 1.9594 2.00000
- 212 1.9840 2.00000
- 213 2.0098 2.00000
- 214 2.0235 2.00000
- 215 2.0491 2.00000
- 216 2.0699 2.00000
- 217 2.1047 2.00000
- 218 2.1184 2.00000
- 219 2.1470 2.00000
- 220 2.1785 2.00000
- 221 2.2013 2.00000
- 222 2.2182 2.00000
- 223 2.2524 2.00000
- 224 2.2835 2.00000
- 225 2.3229 2.00000
- 226 2.3492 2.00000
- 227 2.3814 2.00000
- 228 2.4014 2.00000
- 229 2.4369 2.00000
- 230 2.4583 2.00000
- 231 2.4951 2.00000
- 232 2.5024 2.00000
- 233 2.5314 2.00000
- 234 2.5624 2.00000
- 235 2.6151 2.00000
- 236 2.6315 2.00000
- 237 2.6662 2.00000
- 238 2.7173 2.00000
- 239 2.7484 2.00000
- 240 2.8038 2.00000
- 241 2.8209 2.00000
- 242 2.8742 2.00000
- 243 2.8952 2.00000
- 244 2.9289 2.00000
- 245 2.9458 2.00000
- 246 2.9898 2.00000
- 247 3.0153 2.00000
- 248 3.0334 2.00000
- 249 3.1056 2.00000
- 250 3.1257 2.00000
- 251 3.1650 2.00000
- 252 3.2600 2.00000
- 253 3.2912 2.00000
- 254 3.3203 2.00000
- 255 3.4583 2.00000
- 256 3.5639 2.00000
- 257 7.7634 0.00000
- 258 7.8108 0.00000
- 259 7.8842 0.00000
- 260 7.9785 0.00000
- 261 8.0940 0.00000
- 262 8.1309 0.00000
- 263 8.2001 0.00000
- 264 8.2581 0.00000
- 265 8.3357 0.00000
- 266 8.3709 0.00000
- 267 8.3918 0.00000
- 268 8.4705 0.00000
- 269 8.5047 0.00000
- 270 8.5312 0.00000
- 271 8.6008 0.00000
- 272 8.6397 0.00000
- 273 8.6915 0.00000
- 274 8.7265 0.00000
- 275 8.7594 0.00000
- 276 8.8084 0.00000
- 277 8.8519 0.00000
- 278 8.8955 0.00000
- 279 8.9147 0.00000
- 280 8.9426 0.00000
- 281 8.9689 0.00000
- 282 9.0163 0.00000
- 283 9.0413 0.00000
- 284 9.0762 0.00000
- 285 9.1109 0.00000
- 286 9.1507 0.00000
- 287 9.1630 0.00000
- 288 9.2154 0.00000
- 289 9.2990 0.00000
- 290 9.3155 0.00000
- 291 9.3649 0.00000
- 292 9.3779 0.00000
- 293 9.4072 0.00000
- 294 9.4475 0.00000
- 295 9.4756 0.00000
- 296 9.5041 0.00000
- 297 9.5846 0.00000
- 298 9.5960 0.00000
- 299 9.6327 0.00000
- 300 9.6794 0.00000
- 301 9.7283 0.00000
- 302 9.7883 0.00000
- 303 9.8341 0.00000
- 304 9.8883 0.00000
- 305 9.9401 0.00000
- 306 9.9870 0.00000
- 307 10.0463 0.00000
- 308 10.1117 0.00000
-
- k-point 4 : 0.2500 -0.2500 0.2500
- band No. band energies occupation
- 1 -16.5406 2.00000
- 2 -16.3380 2.00000
- 3 -16.2142 2.00000
- 4 -16.1458 2.00000
- 5 -15.8970 2.00000
- 6 -15.7915 2.00000
- 7 -15.7044 2.00000
- 8 -15.5931 2.00000
- 9 -15.5325 2.00000
- 10 -15.4613 2.00000
- 11 -15.4150 2.00000
- 12 -15.3609 2.00000
- 13 -15.3306 2.00000
- 14 -15.2844 2.00000
- 15 -15.1958 2.00000
- 16 -15.1851 2.00000
- 17 -15.1173 2.00000
- 18 -15.0719 2.00000
- 19 -15.0395 2.00000
- 20 -14.9782 2.00000
- 21 -14.9465 2.00000
- 22 -14.9332 2.00000
- 23 -14.8917 2.00000
- 24 -14.8436 2.00000
- 25 -14.8215 2.00000
- 26 -14.7781 2.00000
- 27 -14.7200 2.00000
- 28 -14.6885 2.00000
- 29 -14.6572 2.00000
- 30 -14.5552 2.00000
- 31 -14.5325 2.00000
- 32 -14.4952 2.00000
- 33 -14.4647 2.00000
- 34 -14.4320 2.00000
- 35 -14.4065 2.00000
- 36 -14.3698 2.00000
- 37 -14.3409 2.00000
- 38 -14.3150 2.00000
- 39 -14.2762 2.00000
- 40 -14.2569 2.00000
- 41 -14.2045 2.00000
- 42 -14.1910 2.00000
- 43 -14.1771 2.00000
- 44 -14.1070 2.00000
- 45 -14.0629 2.00000
- 46 -14.0485 2.00000
- 47 -13.9725 2.00000
- 48 -13.9464 2.00000
- 49 -13.9069 2.00000
- 50 -13.8813 2.00000
- 51 -13.8468 2.00000
- 52 -13.8159 2.00000
- 53 -13.7823 2.00000
- 54 -13.7614 2.00000
- 55 -13.7230 2.00000
- 56 -13.6837 2.00000
- 57 -13.6696 2.00000
- 58 -13.6272 2.00000
- 59 -13.5931 2.00000
- 60 -13.5724 2.00000
- 61 -13.5225 2.00000
- 62 -13.3391 2.00000
- 63 -13.3024 2.00000
- 64 -13.1367 2.00000
- 65 -2.7614 2.00000
- 66 -2.7427 2.00000
- 67 -2.7089 2.00000
- 68 -2.5310 2.00000
- 69 -2.4611 2.00000
- 70 -2.3977 2.00000
- 71 -2.3651 2.00000
- 72 -2.3204 2.00000
- 73 -2.2733 2.00000
- 74 -2.2234 2.00000
- 75 -2.1530 2.00000
- 76 -2.0761 2.00000
- 77 -2.0160 2.00000
- 78 -1.9930 2.00000
- 79 -1.9472 2.00000
- 80 -1.9061 2.00000
- 81 -1.8608 2.00000
- 82 -1.8224 2.00000
- 83 -1.7952 2.00000
- 84 -1.7328 2.00000
- 85 -1.7098 2.00000
- 86 -1.6894 2.00000
- 87 -1.6407 2.00000
- 88 -1.6150 2.00000
- 89 -1.5618 2.00000
- 90 -1.5369 2.00000
- 91 -1.5106 2.00000
- 92 -1.4900 2.00000
- 93 -1.4658 2.00000
- 94 -1.4263 2.00000
- 95 -1.3882 2.00000
- 96 -1.3462 2.00000
- 97 -1.3370 2.00000
- 98 -1.3088 2.00000
- 99 -1.3003 2.00000
- 100 -1.2669 2.00000
- 101 -1.2428 2.00000
- 102 -1.2086 2.00000
- 103 -1.1963 2.00000
- 104 -1.1777 2.00000
- 105 -1.1480 2.00000
- 106 -1.1207 2.00000
- 107 -1.0680 2.00000
- 108 -1.0398 2.00000
- 109 -1.0114 2.00000
- 110 -0.9656 2.00000
- 111 -0.9378 2.00000
- 112 -0.9083 2.00000
- 113 -0.8839 2.00000
- 114 -0.8512 2.00000
- 115 -0.8250 2.00000
- 116 -0.7977 2.00000
- 117 -0.7680 2.00000
- 118 -0.7585 2.00000
- 119 -0.7033 2.00000
- 120 -0.6799 2.00000
- 121 -0.6598 2.00000
- 122 -0.6297 2.00000
- 123 -0.6096 2.00000
- 124 -0.5803 2.00000
- 125 -0.5495 2.00000
- 126 -0.4762 2.00000
- 127 -0.4648 2.00000
- 128 -0.4410 2.00000
- 129 -0.4092 2.00000
- 130 -0.3989 2.00000
- 131 -0.3709 2.00000
- 132 -0.3166 2.00000
- 133 -0.3034 2.00000
- 134 -0.2729 2.00000
- 135 -0.2477 2.00000
- 136 -0.2185 2.00000
- 137 -0.1966 2.00000
- 138 -0.1621 2.00000
- 139 -0.1246 2.00000
- 140 -0.1011 2.00000
- 141 -0.0723 2.00000
- 142 -0.0432 2.00000
- 143 -0.0270 2.00000
- 144 -0.0072 2.00000
- 145 0.0165 2.00000
- 146 0.0580 2.00000
- 147 0.0947 2.00000
- 148 0.1338 2.00000
- 149 0.1874 2.00000
- 150 0.2100 2.00000
- 151 0.2271 2.00000
- 152 0.2606 2.00000
- 153 0.2941 2.00000
- 154 0.3175 2.00000
- 155 0.3607 2.00000
- 156 0.3801 2.00000
- 157 0.4352 2.00000
- 158 0.4530 2.00000
- 159 0.4767 2.00000
- 160 0.5329 2.00000
- 161 0.5434 2.00000
- 162 0.5720 2.00000
- 163 0.6117 2.00000
- 164 0.6313 2.00000
- 165 0.6503 2.00000
- 166 0.7009 2.00000
- 167 0.7348 2.00000
- 168 0.7616 2.00000
- 169 0.7838 2.00000
- 170 0.7948 2.00000
- 171 0.8277 2.00000
- 172 0.8600 2.00000
- 173 0.8750 2.00000
- 174 0.9064 2.00000
- 175 0.9458 2.00000
- 176 1.0034 2.00000
- 177 1.0102 2.00000
- 178 1.0456 2.00000
- 179 1.0860 2.00000
- 180 1.1010 2.00000
- 181 1.1214 2.00000
- 182 1.1343 2.00000
- 183 1.1661 2.00000
- 184 1.1937 2.00000
- 185 1.2271 2.00000
- 186 1.2823 2.00000
- 187 1.3076 2.00000
- 188 1.3331 2.00000
- 189 1.3630 2.00000
- 190 1.3787 2.00000
- 191 1.4249 2.00000
- 192 1.4623 2.00000
- 193 1.4926 2.00000
- 194 1.5039 2.00000
- 195 1.5186 2.00000
- 196 1.5459 2.00000
- 197 1.5741 2.00000
- 198 1.5947 2.00000
- 199 1.6130 2.00000
- 200 1.6255 2.00000
- 201 1.6758 2.00000
- 202 1.7217 2.00000
- 203 1.7428 2.00000
- 204 1.7559 2.00000
- 205 1.7843 2.00000
- 206 1.8189 2.00000
- 207 1.8563 2.00000
- 208 1.8844 2.00000
- 209 1.8998 2.00000
- 210 1.9230 2.00000
- 211 1.9449 2.00000
- 212 1.9628 2.00000
- 213 2.0053 2.00000
- 214 2.0285 2.00000
- 215 2.0578 2.00000
- 216 2.0925 2.00000
- 217 2.1115 2.00000
- 218 2.1325 2.00000
- 219 2.1472 2.00000
- 220 2.1801 2.00000
- 221 2.2050 2.00000
- 222 2.2369 2.00000
- 223 2.2653 2.00000
- 224 2.2917 2.00000
- 225 2.3331 2.00000
- 226 2.3528 2.00000
- 227 2.3709 2.00000
- 228 2.3870 2.00000
- 229 2.4288 2.00000
- 230 2.4488 2.00000
- 231 2.4724 2.00000
- 232 2.5073 2.00000
- 233 2.5516 2.00000
- 234 2.5822 2.00000
- 235 2.6112 2.00000
- 236 2.6307 2.00000
- 237 2.6694 2.00000
- 238 2.6900 2.00000
- 239 2.7550 2.00000
- 240 2.7736 2.00000
- 241 2.8344 2.00000
- 242 2.8509 2.00000
- 243 2.8963 2.00000
- 244 2.9353 2.00000
- 245 2.9591 2.00000
- 246 2.9739 2.00000
- 247 3.0018 2.00000
- 248 3.0481 2.00000
- 249 3.0858 2.00000
- 250 3.1184 2.00000
- 251 3.1839 2.00000
- 252 3.2728 2.00000
- 253 3.2877 2.00000
- 254 3.3269 2.00000
- 255 3.4735 2.00000
- 256 3.5475 2.00000
- 257 7.7885 0.00000
- 258 7.8221 0.00000
- 259 7.8785 0.00000
- 260 8.0058 0.00000
- 261 8.0637 0.00000
- 262 8.0942 0.00000
- 263 8.2013 0.00000
- 264 8.2642 0.00000
- 265 8.3123 0.00000
- 266 8.3872 0.00000
- 267 8.4179 0.00000
- 268 8.4573 0.00000
- 269 8.5033 0.00000
- 270 8.5385 0.00000
- 271 8.6013 0.00000
- 272 8.6324 0.00000
- 273 8.6660 0.00000
- 274 8.7067 0.00000
- 275 8.7867 0.00000
- 276 8.7954 0.00000
- 277 8.8324 0.00000
- 278 8.8626 0.00000
- 279 8.9128 0.00000
- 280 8.9535 0.00000
- 281 8.9767 0.00000
- 282 9.0199 0.00000
- 283 9.0704 0.00000
- 284 9.0949 0.00000
- 285 9.1366 0.00000
- 286 9.1603 0.00000
- 287 9.2053 0.00000
- 288 9.2508 0.00000
- 289 9.2864 0.00000
- 290 9.3089 0.00000
- 291 9.3187 0.00000
- 292 9.3587 0.00000
- 293 9.4033 0.00000
- 294 9.4543 0.00000
- 295 9.4696 0.00000
- 296 9.4895 0.00000
- 297 9.5340 0.00000
- 298 9.6076 0.00000
- 299 9.6257 0.00000
- 300 9.6548 0.00000
- 301 9.7334 0.00000
- 302 9.7633 0.00000
- 303 9.8238 0.00000
- 304 9.8433 0.00000
- 305 9.9025 0.00000
- 306 9.9853 0.00000
- 307 10.0259 0.00000
- 308 10.1133 0.00000
-
-
---------------------------------------------------------------------------------------------------------
-
-
- soft charge-density along one line, spin component 1
- 0 1 2 3 4 5 6 7 8 9
- total charge-density along one line
-
- pseudopotential strength for first ion, spin component: 1
- -5.697 0.000 0.006 -0.013 -0.003 -7.127 0.000 0.008
- 0.000 -5.700 -0.006 0.000 0.017 0.000 -7.131 -0.008
- 0.006 -0.006 -5.688 -0.005 -0.000 0.008 -0.008 -7.114
- -0.013 0.000 -0.005 -5.698 0.001 -0.017 0.000 -0.007
- -0.003 0.017 -0.000 0.001 -5.685 -0.004 0.022 -0.001
- -7.127 0.000 0.008 -0.017 -0.004 -8.897 0.000 0.011
- 0.000 -7.131 -0.008 0.000 0.022 0.000 -8.902 -0.010
- 0.008 -0.008 -7.114 -0.007 -0.001 0.011 -0.010 -8.880
- -0.017 0.000 -0.007 -7.128 0.002 -0.022 0.001 -0.010
- -0.004 0.022 -0.001 0.002 -7.110 -0.005 0.029 -0.001
- 0.002 0.016 0.005 0.005 -0.000 0.003 0.020 0.007
- 0.003 0.027 0.009 0.009 -0.000 0.004 0.034 0.011
- -0.062 0.048 -0.023 -0.045 -0.016 -0.077 0.060 -0.030
- -0.045 0.065 0.016 -0.053 -0.012 -0.055 0.082 0.020
- 0.089 -0.045 0.012 0.024 -0.012 0.111 -0.055 0.016
- 0.089 -0.076 0.032 0.061 0.022 0.111 -0.094 0.040
- 0.061 -0.087 -0.032 0.077 0.017 0.075 -0.108 -0.041
- -0.120 0.061 -0.020 -0.043 0.022 -0.149 0.075 -0.025
- total augmentation occupancy for first ion, spin component: 1
- 11.183 0.797 -0.792 -2.331 1.045 -7.154 -0.586 0.537 1.584 -0.674 0.210 -0.284 0.265 0.486 -0.702 0.020
- 0.797 11.737 -1.792 -1.914 -0.194 -0.584 -7.570 1.200 1.266 0.100 -0.729 0.031 -0.050 -0.517 0.491 -0.040
- -0.792 -1.792 5.105 2.279 -0.357 0.542 1.195 -3.207 -1.500 0.244 0.102 -0.018 -0.032 0.256 0.116 0.008
- -2.331 -1.914 2.279 11.597 -1.894 1.579 1.272 -1.496 -7.474 1.239 0.269 -0.156 0.476 0.214 0.220 0.018
- 1.045 -0.194 -0.357 -1.894 4.861 -0.675 0.107 0.237 1.228 -3.007 -0.034 0.082 -0.205 0.147 -0.206 -0.004
- -7.154 -0.584 0.542 1.579 -0.675 4.625 0.417 -0.370 -1.076 0.444 -0.086 0.146 -0.158 -0.300 0.450 -0.012
- -0.586 -7.570 1.195 1.272 0.107 0.417 4.929 -0.807 -0.853 -0.058 0.467 -0.008 0.009 0.345 -0.300 0.025
- 0.537 1.200 -3.207 -1.496 0.237 -0.370 -0.807 2.025 0.997 -0.163 -0.058 -0.001 0.026 -0.173 -0.075 -0.005
- 1.584 1.266 -1.500 -7.474 1.228 -1.076 -0.853 0.997 4.861 -0.813 -0.133 0.061 -0.294 -0.133 -0.162 -0.012
- -0.674 0.100 0.244 1.239 -3.007 0.444 -0.058 -0.163 -0.813 1.871 0.021 -0.051 0.133 -0.089 0.134 0.003
- 0.210 -0.729 0.102 0.269 -0.034 -0.086 0.467 -0.058 -0.133 0.021 0.879 -0.752 0.105 0.074 -0.113 -0.002
- -0.284 0.031 -0.018 -0.156 0.082 0.146 -0.008 -0.001 0.061 -0.051 -0.752 0.975 -0.127 -0.024 0.082 0.005
- 0.265 -0.050 -0.032 0.476 -0.205 -0.158 0.009 0.026 -0.294 0.133 0.105 -0.127 0.436 -0.084 -0.032 0.002
- 0.486 -0.517 0.256 0.214 0.147 -0.300 0.345 -0.173 -0.133 -0.089 0.074 -0.024 -0.084 0.454 0.009 0.007
- -0.702 0.491 0.116 0.220 -0.206 0.450 -0.300 -0.075 -0.162 0.134 -0.113 0.082 -0.032 0.009 0.450 -0.001
- 0.020 -0.040 0.008 0.018 -0.004 -0.012 0.025 -0.005 -0.012 0.003 -0.002 0.005 0.002 0.007 -0.001 0.001
- 0.015 0.009 -0.012 0.010 -0.004 -0.010 -0.005 0.007 -0.006 0.002 0.007 -0.011 0.006 -0.001 -0.002 -0.000
- 0.001 0.016 -0.015 -0.035 0.008 0.000 -0.011 0.009 0.021 -0.004 -0.003 0.004 0.000 -0.002 -0.000 -0.000
-
-
------------------------- aborting loop because EDIFF is reached ----------------------------------------
-
-
- CHARGE: cpu time 0.6392: real time 0.6452
- FORLOC: cpu time 0.1096: real time 0.1104
- FORNL : cpu time 3.7951: real time 3.9295
- STRESS: cpu time 31.6864: real time 32.2221
- FORCOR: cpu time 0.5834: real time 0.5866
- FORHAR: cpu time 0.1348: real time 0.1358
- MIXING: cpu time 0.0079: real time 0.0079
- OFIELD: cpu time 0.0001: real time 0.0001
-
- FORCE on cell =-STRESS in cart. coord. units (eV):
- Direction XX YY ZZ XY YZ ZX
- --------------------------------------------------------------------------------------
- Alpha Z 1957.98899 1957.98899 1957.98899
- Ewald -8158.65028 -8374.63829 -8218.65852 88.46881 82.29960 450.37301
- Hartree 3086.17654 2800.33415 3066.63677 18.34915 42.89171 77.25531
- E(xc) -2630.44439 -2636.24505 -2622.99818 -2.12950 -0.74354 -13.35906
- Local -3089.29371 -2589.18276 -3014.94297 -106.35466 -127.28969 -499.92732
- n-local -1269.69092 -1251.30521 -1298.87439 7.34043 2.12282 48.62031
- augment 494.19288 490.96322 497.51663 -0.50257 -0.05336 -3.22807
- Kinetic 9662.01624 9610.19040 9675.20940 -3.47340 7.02028 -14.99106
- Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
- -------------------------------------------------------------------------------------
- Total 52.29535 8.10545 41.87773 1.69825 6.24781 44.74310
- in kB 77.70829 12.04430 62.22823 2.52352 9.28393 66.48603
- external pressure = 50.66 kB Pullay stress = 0.00 kB
-
-
- VOLUME and BASIS-vectors are now :
- -----------------------------------------------------------------------------
- energy-cutoff : 500.00
- volume of cell : 1078.22
- direct lattice vectors reciprocal lattice vectors
- 10.129786000 0.000000000 0.000000000 0.098718769 0.000000000 0.016470596
- 1.730355000 0.000000000-10.371119000 0.000000000 0.000000000 -0.096421611
- 0.000000000 10.263143000 0.000000000 0.000000000 0.097436039 0.000000000
-
- length of vectors
- 10.129786000 10.514477530 10.263143000 0.100083344 0.096421611 0.097436039
-
-
- FORCES acting on ions
- electron-ion (+dipol) ewald-force non-local-force convergence-correction
- -----------------------------------------------------------------------------------------------
- 0.135E+02 -.248E+02 0.106E+02 -.119E+02 0.243E+02 -.125E+02 -.623E-01 0.218E+01 -.164E+01 0.355E-02 0.170E-03 -.346E-02
- -.655E+01 0.371E+02 0.156E+02 0.750E+01 -.353E+02 -.149E+02 0.227E+00 -.446E+01 -.606E-01 0.131E-02 0.291E-03 0.867E-03
- -.387E+02 -.409E+01 0.218E+01 0.370E+02 0.337E+01 -.289E+01 0.205E+01 0.147E+01 0.133E+01 -.934E-03 -.402E-03 -.113E-02
- 0.165E+02 0.168E+01 -.243E+02 -.152E+02 -.327E+01 0.242E+02 -.231E+01 -.218E+01 0.400E+01 0.784E-03 -.937E-03 0.359E-03
- 0.412E+02 -.159E+02 -.324E+02 -.406E+02 0.153E+02 0.316E+02 -.291E+01 0.134E+01 0.242E+01 -.505E-03 0.205E-02 0.264E-03
- -.240E+02 -.446E-01 0.165E+02 0.245E+02 -.575E+00 -.158E+02 0.108E+01 -.115E+01 0.812E+00 0.214E-02 -.129E-02 0.120E-02
- 0.186E+02 0.158E+02 -.125E+02 -.200E+02 -.175E+02 0.121E+02 -.305E+01 -.119E+01 0.762E+00 -.166E-02 -.298E-02 0.401E-03
- -.168E+02 -.282E+02 0.781E+01 0.174E+02 0.271E+02 -.662E+01 0.165E+01 0.894E+00 -.572E+00 0.237E-02 -.227E-02 0.543E-03
- -.991E+01 0.128E+02 -.400E+02 0.106E+02 -.154E+02 0.392E+02 0.130E+01 -.245E+01 0.231E+01 0.801E-03 -.388E-02 0.355E-03
- -.230E+02 -.132E+02 -.338E+02 0.219E+02 0.129E+02 0.320E+02 0.152E+01 0.129E+01 0.309E+01 -.845E-03 0.184E-03 -.122E-02
- 0.320E+02 0.232E+02 -.164E+02 -.298E+02 -.230E+02 0.147E+02 -.382E+01 -.269E+01 0.242E+01 0.180E-02 -.721E-03 -.160E-02
- 0.943E+01 0.709E+01 0.192E+02 -.960E+01 -.790E+01 -.203E+02 -.100E+01 0.677E+00 -.266E+01 -.133E-02 -.111E-03 -.263E-02
- 0.523E+01 -.154E+02 0.447E+02 -.438E+01 0.166E+02 -.439E+02 -.310E+01 0.186E+01 -.436E+01 -.945E-03 0.166E-02 -.117E-02
- 0.170E+02 -.204E+02 -.554E+01 -.150E+02 0.204E+02 0.561E+01 -.111E+01 0.228E+01 -.113E+00 0.263E-02 0.108E-02 0.743E-05
- -.233E+02 0.168E+02 -.748E+01 0.231E+02 -.181E+02 0.936E+01 0.740E+00 0.655E+00 0.961E+00 0.232E-03 -.135E-02 0.212E-02
- 0.176E+01 0.551E+01 0.213E+01 -.131E+01 -.556E+01 -.185E+01 -.241E+01 -.490E+00 -.181E+01 0.265E-02 0.228E-02 0.591E-04
- -.117E+01 -.991E+01 -.216E+02 0.958E+00 0.969E+01 0.231E+02 0.247E+01 0.140E+01 0.145E+01 0.360E-03 0.313E-03 0.209E-02
- 0.313E+01 -.425E+01 0.154E+02 -.293E+01 0.509E+01 -.138E+02 -.908E-01 0.167E+01 -.150E+01 -.259E-03 0.167E-02 0.268E-02
- -.183E+01 -.543E+00 0.349E+02 0.156E+01 -.756E-02 -.331E+02 -.223E+00 0.119E+01 -.596E+00 -.517E-03 -.420E-03 0.718E-03
- -.214E+02 0.241E+01 0.104E+02 0.218E+02 -.196E+01 -.119E+02 0.762E+00 -.130E+01 -.116E+01 0.597E-03 -.419E-03 -.204E-02
- -.175E+02 -.362E+02 -.137E+02 0.173E+02 0.354E+02 0.136E+02 0.293E+01 0.277E+01 -.254E-01 0.904E-04 0.567E-03 0.331E-05
- -.268E+01 0.328E+01 0.418E+02 0.403E+01 -.270E+01 -.390E+02 -.208E+01 -.135E+01 -.305E+01 0.143E-02 0.405E-04 0.386E-02
- 0.112E+02 -.746E+01 -.148E+01 -.114E+02 0.831E+01 0.123E+01 -.192E+01 0.228E+01 0.445E+00 0.150E-02 0.145E-02 -.263E-03
- -.971E+00 -.506E+01 -.663E+01 0.963E-01 0.636E+01 0.641E+01 0.224E+01 0.204E+00 -.143E+01 -.129E-02 0.324E-02 -.226E-02
- -.278E+02 0.154E+02 0.117E+02 0.265E+02 -.141E+02 -.111E+02 0.213E+01 -.300E+01 -.267E+00 -.372E-02 0.117E-03 0.147E-02
- 0.118E+02 0.111E+02 -.241E+02 -.120E+02 -.111E+02 0.242E+02 0.174E+01 -.204E+01 0.339E+01 -.110E-02 -.188E-02 0.508E-03
- -.168E+02 0.368E+01 -.308E+02 0.157E+02 -.476E+01 0.299E+02 0.239E+01 0.161E+00 0.331E+01 -.556E-03 -.185E-02 -.112E-02
- -.192E+01 -.239E+02 -.125E+02 0.180E+01 0.224E+02 0.116E+02 0.366E+01 0.257E+00 0.999E+00 -.727E-03 -.627E-03 -.203E-03
- 0.313E+02 0.111E+02 -.497E+01 -.314E+02 -.119E+02 0.208E+01 -.377E+00 -.103E+01 -.639E+00 -.196E-02 -.281E-02 -.244E-02
- 0.325E+01 0.734E+01 0.697E+00 -.382E+01 -.722E+01 0.266E+01 0.677E+00 -.200E+01 0.732E+00 -.220E-02 -.349E-03 0.432E-02
- 0.196E+02 -.271E+02 -.895E+01 -.216E+02 0.275E+02 0.876E+01 -.343E+01 0.309E+01 0.468E+00 -.271E-02 0.227E-02 0.196E-03
- -.827E+01 0.378E+02 0.742E+01 0.813E+01 -.350E+02 -.901E+01 0.391E+01 -.189E+01 -.140E+01 -.825E-03 0.399E-02 -.287E-02
- -.239E+02 0.180E+02 -.148E+01 0.294E+02 -.211E+02 0.421E+01 -.545E+01 0.193E+01 -.224E+01 0.302E-03 -.133E-04 0.476E-02
- -.124E+02 0.129E+02 -.157E+02 0.237E+02 -.190E+02 0.111E+02 -.898E+01 0.741E+01 0.576E+01 0.527E-02 -.486E-02 -.447E-02
- -.154E+02 -.182E+01 0.131E+02 0.241E+02 0.410E+01 -.161E+02 -.102E+02 -.240E+01 0.391E+01 0.771E-02 -.188E-02 -.336E-02
- 0.263E+02 -.156E+02 -.577E+01 -.248E+02 0.127E+02 -.930E+01 -.169E+01 0.420E+01 0.149E+02 -.590E-03 0.858E-03 -.619E-02
- -.164E+02 -.370E+01 0.918E+01 0.132E+02 0.743E+01 -.911E+01 0.327E+01 -.444E+01 0.809E+00 -.148E-02 0.224E-03 0.146E-02
- -.530E+00 0.417E+02 0.880E+01 -.636E+01 -.495E+02 -.112E+02 0.605E+01 0.568E+01 0.291E+01 -.235E-02 -.402E-02 -.280E-03
- 0.447E+02 -.119E+02 -.224E+02 -.517E+02 0.170E+02 0.310E+02 0.621E+01 -.622E+01 -.898E+01 -.561E-03 0.321E-02 0.465E-02
- -.387E+01 -.664E+00 -.172E+02 0.479E+01 0.111E+02 0.106E+02 -.246E+01 -.854E+01 0.571E+01 0.188E-02 0.210E-02 -.351E-02
- -.105E+02 0.219E+02 -.171E+02 0.132E+02 -.277E+02 0.133E+02 -.283E+01 0.465E+01 0.306E+01 -.645E-03 -.372E-02 -.109E-02
- -.288E+02 0.485E+01 0.268E+02 0.320E+02 -.454E+01 -.352E+02 -.206E+01 -.129E+01 0.752E+01 0.746E-04 0.969E-03 -.121E-02
- -.130E+02 -.183E+02 -.247E+02 0.167E+02 0.254E+02 0.196E+02 -.160E+01 -.623E+01 0.512E+01 -.139E-02 0.445E-03 -.857E-03
- -.131E+02 0.277E+02 -.268E+02 0.163E+02 -.303E+02 0.265E+02 -.377E+01 0.200E+01 0.106E+01 0.211E-02 -.171E-02 0.308E-03
- -.193E+02 -.389E+02 -.409E+01 0.141E+02 0.364E+02 -.351E+00 0.613E+01 0.377E+01 0.413E+01 -.152E-02 -.214E-02 -.179E-02
- 0.908E+01 0.547E+01 -.143E+02 -.583E+01 -.651E+01 0.132E+02 -.369E+01 0.141E+01 0.156E+01 0.458E-02 -.211E-02 -.239E-02
- -.365E+02 0.844E+01 0.263E+02 0.349E+02 -.808E+01 -.261E+02 0.241E+01 -.829E+00 -.112E+00 -.155E-02 0.525E-02 0.223E-02
- -.895E+01 0.272E+02 0.257E+02 0.892E+01 -.247E+02 -.285E+02 -.551E+00 -.257E+01 0.211E+01 0.791E-03 0.210E-02 -.186E-02
- -.172E+02 0.611E+02 -.290E+02 0.170E+02 -.734E+02 0.310E+02 0.447E+00 0.985E+01 -.182E+01 -.128E-02 -.463E-02 0.975E-03
- 0.693E+01 0.288E+02 0.568E+01 -.114E+01 -.308E+02 -.353E+01 -.667E+01 0.238E+01 -.401E+01 0.509E-02 0.135E-02 0.232E-02
- 0.720E+00 -.700E+01 0.228E+01 -.135E+01 0.115E+02 -.947E+01 0.218E+01 -.562E+01 0.745E+01 -.485E-03 0.148E-02 -.471E-02
- -.138E+02 -.201E+02 -.218E+02 0.566E+01 0.266E+02 0.328E+02 0.833E+01 -.574E+01 -.111E+02 -.402E-02 0.267E-02 0.771E-02
- -.363E+01 -.284E+01 0.268E+02 -.240E+01 0.461E+01 -.267E+02 0.616E+01 -.132E+01 -.222E+00 -.202E-02 0.124E-02 -.257E-02
- 0.958E+01 0.981E+01 -.307E+02 -.928E+01 -.121E+02 0.395E+02 -.830E+00 0.496E+00 -.747E+01 0.454E-02 0.270E-05 0.339E-02
- -.358E+02 -.303E+02 0.498E+01 0.450E+02 0.335E+02 -.779E+01 -.104E+02 -.318E+01 0.443E+01 0.454E-02 0.359E-03 -.346E-02
- -.348E+02 0.302E+02 -.139E+02 0.424E+02 -.366E+02 0.265E+02 -.793E+01 0.578E+01 -.135E+02 0.355E-02 -.565E-03 0.882E-02
- 0.241E+02 0.270E+02 -.131E+02 -.285E+02 -.432E+02 0.159E+02 0.330E+01 0.146E+02 -.642E+01 -.724E-03 -.249E-02 0.430E-02
- 0.130E+02 -.237E+02 -.742E+00 -.139E+02 0.287E+02 -.365E+01 0.321E+00 -.520E+01 0.357E+01 -.240E-02 0.458E-03 -.272E-02
- -.189E+02 -.756E+01 -.948E+01 0.211E+02 0.698E+01 0.918E+01 -.259E+01 0.272E+00 0.973E+00 0.550E-02 0.491E-03 0.251E-02
- 0.751E+01 0.321E+02 -.205E+02 -.546E+01 -.288E+02 0.241E+02 -.261E+01 -.409E+01 -.213E+01 0.308E-02 0.184E-02 0.202E-02
- -.135E+02 -.973E+01 0.243E+02 0.934E+01 0.603E+01 -.181E+02 0.539E+01 0.384E+01 -.609E+01 -.414E-02 -.190E-02 0.259E-02
- -.843E+01 -.939E+01 -.661E+01 0.595E+01 0.685E+01 0.469E+01 0.265E+01 0.226E+01 0.127E+01 0.120E-02 0.798E-03 -.963E-04
- 0.125E+00 0.229E+02 0.148E+02 -.678E+01 -.230E+02 -.160E+02 0.661E+01 0.109E+00 -.296E+00 -.437E-02 0.115E-02 -.145E-02
- -.537E+01 -.249E+01 0.434E+02 0.597E+01 -.365E+01 -.406E+02 -.152E+01 0.682E+01 -.521E+01 0.322E-02 -.350E-02 0.151E-02
- 0.123E+02 -.140E+02 -.753E+01 -.172E+02 0.144E+02 0.794E+01 0.498E+01 -.870E+00 0.748E-01 -.197E-02 0.345E-02 0.152E-02
- -.223E+02 -.813E+01 -.390E+02 0.230E+02 0.166E+02 0.384E+02 -.169E+01 -.813E+01 0.728E+00 0.672E-03 0.635E-02 -.238E-02
- -.355E+02 0.650E+01 -.517E+01 0.344E+02 -.355E+01 0.140E+02 0.245E+01 -.340E+01 -.812E+01 -.160E-02 0.169E-02 0.336E-02
- 0.100E+02 0.531E+01 -.958E+00 -.126E+02 -.561E+00 -.550E+01 0.181E+01 -.633E+01 0.775E+01 0.256E-02 0.408E-02 -.642E-02
- -.497E+02 -.257E+02 0.959E+01 0.483E+02 0.328E+02 -.738E+01 0.293E+01 -.645E+01 -.229E+01 -.154E-02 0.327E-02 0.553E-03
- -.122E+02 -.336E+02 0.806E+01 0.134E+02 0.289E+02 -.990E+01 -.182E+01 0.489E+01 0.145E+01 0.382E-02 -.200E-02 0.133E-02
- -.514E+01 0.340E+02 -.389E+01 0.682E+01 -.367E+02 0.257E+01 -.156E+01 0.271E+01 0.123E+01 0.544E-03 -.364E-02 0.825E-03
- -.273E+00 0.232E+02 -.220E+02 -.212E+01 -.250E+02 0.233E+02 0.311E+01 0.115E+01 -.533E+00 0.886E-03 -.701E-03 -.524E-03
- -.739E+01 -.189E+02 0.101E+02 0.112E+02 0.165E+02 -.875E+01 -.437E+01 0.368E+01 -.216E+01 0.379E-02 -.375E-02 0.148E-02
- -.916E+01 -.376E+02 -.570E+01 0.152E+02 0.356E+02 0.768E+01 -.591E+01 0.371E+01 -.168E+01 0.429E-02 -.214E-02 0.961E-03
- -.990E+01 -.142E+02 -.421E+01 0.101E+02 0.178E+02 0.112E+02 0.125E+01 -.246E+01 -.682E+01 0.127E-03 0.620E-03 0.265E-02
- -.626E+01 0.490E+00 -.224E+02 0.512E+01 0.477E+01 0.220E+02 0.168E+01 -.550E+01 0.240E+01 -.717E-03 0.518E-02 -.659E-02
- 0.132E+02 -.161E+02 0.215E+01 -.794E+01 0.154E+02 -.724E+01 -.422E+01 0.153E+01 0.354E+01 -.288E-03 0.430E-02 0.713E-03
- -.175E+01 0.310E+02 0.896E+01 0.326E+01 -.333E+02 -.155E+02 -.184E+01 0.110E+01 0.682E+01 -.234E-02 -.279E-03 -.363E-02
- 0.211E+02 0.127E+02 0.163E+02 -.294E+02 -.236E+02 -.192E+02 0.799E+01 0.131E+02 0.158E+01 -.313E-02 -.604E-02 0.195E-03
- -.203E+02 -.168E+02 0.220E+02 0.245E+02 0.278E+02 -.278E+02 -.492E+01 -.902E+01 0.360E+01 0.678E-03 0.298E-02 -.300E-02
- 0.665E+01 0.183E+02 0.438E+02 -.835E+01 -.152E+02 -.392E+02 0.224E+01 -.386E+01 -.720E+01 -.629E-02 0.535E-03 0.420E-02
- 0.283E+02 0.208E+02 -.201E+02 -.263E+02 -.288E+02 0.201E+02 -.338E+01 0.734E+01 0.121E+01 -.135E-02 -.278E-02 -.293E-02
- 0.504E+02 0.630E+01 0.383E+02 -.527E+02 -.738E+01 -.434E+02 0.287E-01 0.258E+01 0.558E+01 -.203E-02 -.354E-02 -.219E-02
- 0.380E+02 -.122E+02 0.919E+01 -.363E+02 0.212E+01 -.996E+01 -.353E+01 0.102E+02 0.215E+01 -.171E-03 -.938E-02 0.107E-02
- 0.232E+01 0.152E+02 -.156E+02 0.392E+00 -.153E+02 0.164E+02 -.185E+01 -.101E+01 -.168E+01 -.123E-02 0.184E-02 -.102E-02
- 0.272E+02 -.279E+02 0.126E+02 -.247E+02 0.343E+02 -.174E+02 -.390E+01 -.535E+01 0.297E+01 0.274E-02 -.106E-02 -.183E-02
- 0.201E+02 -.310E+02 0.299E+02 -.186E+02 0.328E+02 -.293E+02 -.112E+01 0.538E+00 -.184E+01 0.116E-02 -.232E-02 -.152E-02
- 0.414E+02 -.508E+01 0.398E+01 -.348E+02 0.110E+02 -.385E+01 -.921E+01 -.442E+01 0.800E+00 0.396E-02 0.470E-02 -.426E-02
- 0.507E+02 -.174E+02 -.245E+01 -.597E+02 0.157E+02 0.363E+01 0.790E+01 0.247E+01 -.159E+01 -.472E-02 -.585E-02 0.213E-02
- 0.499E+02 0.797E+01 -.142E+02 -.589E+02 -.136E+02 0.154E+02 0.891E+01 0.641E+01 -.934E+00 -.595E-02 -.945E-03 0.154E-03
- -.980E+01 -.452E+00 -.529E+01 0.313E+01 -.470E+01 0.110E+02 0.722E+01 0.638E+01 -.548E+01 -.371E-02 -.216E-02 0.689E-02
- 0.135E+02 -.196E+02 0.962E+01 -.211E+02 0.256E+02 -.124E+02 0.898E+01 -.729E+01 0.404E+01 -.637E-02 0.385E-02 -.398E-02
- 0.112E+02 -.283E+02 -.290E+02 -.815E+01 0.313E+02 0.295E+02 -.366E+01 -.240E+01 -.400E+00 -.116E-02 -.816E-03 0.359E-02
- 0.423E+02 -.321E+02 0.201E+02 -.495E+02 0.348E+02 -.214E+02 0.758E+01 0.110E+00 0.889E+00 -.316E-02 0.193E-02 -.862E-03
- -.170E+02 0.137E+02 0.299E+02 0.123E+02 -.193E+02 -.353E+02 0.556E+01 0.558E+01 0.552E+01 -.367E-02 -.800E-03 -.265E-02
- -.115E+02 -.500E+01 0.167E+02 0.221E+02 0.134E+02 -.169E+02 -.987E+01 -.815E+01 0.109E+01 0.496E-02 0.624E-02 -.259E-03
- -----------------------------------------------------------------------------------------------
- 0.951E+00 -.170E+02 -.270E+02 0.284E-12 -.185E-12 -.192E-12 -.982E+00 0.171E+02 0.269E+02 0.287E-02 -.469E-02 -.527E-02
-
-
- POSITION TOTAL-FORCE (eV/Angst)
- -----------------------------------------------------------------------------------
- 10.40262 7.59496 -9.10077 1.575177 1.330752 -3.538164
- 9.27324 2.66718 -3.75485 1.166337 -1.960546 0.651676
- 9.04006 10.08407 -1.34355 -0.003662 0.504736 0.366611
- 10.45324 2.58761 -9.29503 -0.642128 -3.542354 3.392839
- 10.17723 10.19521 -6.54370 -1.912133 0.645921 1.299418
- 8.99299 5.38080 -1.34727 1.465509 -1.682114 1.508357
- 9.99797 5.66164 -6.59486 -4.060154 -2.745413 0.113744
- 4.06509 2.56308 -3.62201 2.161022 -0.404899 0.700634
- 1.86464 5.37290 -4.18365 1.898365 -4.811950 1.164616
- 1.48071 2.50722 -1.38698 -0.159761 0.654446 0.800545
- 5.31632 2.60516 -8.73432 -1.065002 -2.143604 0.385304
- 2.92043 4.93966 -9.05261 -1.038381 -0.273822 -3.492497
- 5.28479 7.35670 -8.69970 -1.826752 2.877095 -2.967491
- 2.54170 7.97435 -6.81766 1.329406 2.052918 0.078364
- 4.63238 5.41921 -6.30924 0.389829 -0.886029 2.737784
- 4.38713 7.77451 -3.78168 -1.410449 -0.334228 -1.229259
- 1.93337 10.18087 -4.07044 1.966737 0.918636 2.853180
- 1.63382 7.78546 -1.38577 0.224611 2.427942 0.301103
- 3.82821 5.15143 -1.12031 -0.548901 0.455424 1.269835
- 2.82160 0.07458 -9.07532 1.049343 -0.645265 -2.679311
- 1.92977 2.48325 -6.41285 2.351453 1.396510 -0.220755
- 4.82588 0.35097 -6.24923 -0.406801 -0.552217 0.282794
- 3.97174 10.25097 -1.10832 -1.747035 2.923356 0.134789
- 7.92451 0.06928 -9.21975 1.048177 1.571376 -1.578620
- 7.20379 0.01406 -4.15931 0.240223 -1.297658 0.343224
- 8.07361 5.06584 -9.46649 1.248680 -1.742931 3.123376
- 7.74071 2.94789 -6.74119 0.990235 -0.977882 2.005332
- 6.82177 4.87072 -4.20543 3.017913 -1.393136 0.027461
- 6.75829 2.64756 -1.37753 -0.419061 -1.734583 -3.612490
- 7.56902 8.08736 -6.89387 -0.028730 -1.524328 4.227224
- 9.34123 7.39529 -3.87447 -5.039369 3.137424 0.201434
- 6.45886 7.74788 -1.33595 3.203996 1.382863 -2.925098
- 10.29670 6.67990 -2.30160 0.055208 -1.231968 0.498367
- 11.28364 6.60524 -7.61322 2.288975 1.294560 1.171365
- 11.69460 6.33253 -10.06015 -1.449368 -0.123786 0.887939
- 11.15406 1.22822 -7.57130 -0.273106 1.339776 -0.148285
- 8.23875 3.77020 -2.46420 0.011999 -0.705991 0.885661
- 10.15680 1.64256 -2.19171 -0.842790 -2.125336 0.515394
- 0.84549 1.46181 -5.04928 -0.751256 -1.167158 -0.318719
- 7.93686 3.82805 -0.03196 -1.545977 1.874825 -0.860864
- 9.14024 4.27334 -7.70935 -0.046227 -1.146502 -0.678592
- 11.77623 1.39321 -10.04279 1.153054 -0.982092 -0.840093
- 10.61991 6.48885 -4.90306 2.100481 0.816389 0.097845
- 3.61339 4.35879 -4.79611 -0.565449 -0.594190 0.776575
- 3.03347 3.73736 -2.19370 0.986706 1.264216 -0.308223
- 4.99711 1.54317 -1.96587 -0.423417 0.365482 0.443933
- 0.37888 4.08352 -0.58322 0.816300 -0.464864 0.017809
- 4.71368 4.06418 -9.91685 -0.584270 -0.054221 -0.740849
- 4.02902 4.14643 -7.60065 0.214116 -2.501498 0.140141
- 6.21889 1.55540 -6.90659 -0.873618 0.403321 -1.859245
- 6.49332 1.36514 -9.75701 1.541818 -1.162581 0.250063
- 5.48288 0.79284 -4.42157 0.144945 0.843444 -0.066509
- 3.60982 6.48227 -7.90972 0.122916 0.451563 -0.121447
- 3.32205 6.83999 -5.50302 -0.520289 -1.811122 1.324500
- 4.00680 8.96730 -7.92261 -1.114987 0.039102 1.615578
- 6.04588 6.71427 -7.07057 -0.292217 -0.588797 -1.002194
- 1.14098 9.02994 -5.32881 -1.095054 -1.567429 -3.584275
- 6.61858 6.27792 -9.63931 -0.570733 -0.184688 -0.820547
- 3.54158 9.26040 -5.22051 -0.336706 -0.308601 0.679455
- 2.73244 6.69826 -2.98604 -0.549235 -0.737014 1.491923
- 2.33625 6.35830 -0.19042 1.224715 0.130796 0.107808
- 3.17378 9.10818 -2.56060 0.168396 -0.272836 -0.647745
- 4.85541 6.77307 -1.72134 -0.057901 0.012705 -1.467349
- 1.88174 8.80947 -10.29416 -0.908719 0.674762 -2.375021
- 0.52978 9.30345 -2.81706 0.003518 -0.541019 0.490965
- 5.57291 6.26417 -4.51386 -1.085061 0.345516 0.161456
- 2.47556 9.12778 -0.16478 1.353321 -0.443555 0.720877
- 11.43374 9.24377 -8.00536 -0.816749 -1.576021 1.284195
- 3.47930 1.34558 -7.66320 1.581078 0.624272 -0.077461
- 3.37775 1.62066 -5.24193 -0.629132 0.185197 -0.389502
- 1.25339 4.34822 -5.92274 0.115520 -0.055237 -0.086609
- 2.52306 1.44673 -2.82497 0.716669 -0.646724 0.766923
- 4.18634 1.28405 -10.28212 -0.558642 1.261340 -0.773964
- 0.84255 3.69222 -3.43326 0.177565 1.778082 0.307744
- 1.61469 3.61401 -8.28439 1.436486 1.056627 0.133399
- 7.72518 8.92469 -0.03502 0.537936 -0.233715 1.980664
- 8.83767 9.29287 -7.69684 1.078716 0.836110 -1.548030
- 8.35958 1.42825 -5.23403 -0.338921 -1.139686 0.310316
- 6.13601 3.90519 -5.81572 -0.361181 2.138605 -1.322023
- 8.63056 3.92505 -5.00771 -0.670356 1.984947 -2.225434
- 7.70754 1.09511 -2.51775 0.533649 -0.726997 -2.607798
- 7.67183 1.25003 -0.21028 -1.309313 -0.691626 1.185883
- 5.62807 4.14928 -0.77673 -2.202666 1.487480 0.456936
- 6.05244 3.30354 -3.39162 -1.804077 0.048683 1.381577
- 8.69187 1.66186 -8.02749 0.864298 -1.095826 -0.975893
- 6.93478 3.62816 -8.38396 -1.455618 1.126670 -1.776035
- 7.48910 6.22350 -0.22403 0.327175 2.328293 -1.246791
- 5.65570 9.35038 -0.77736 -2.560923 1.529491 0.923532
- 8.89135 6.69696 -8.12750 -1.069675 0.744436 -0.405608
- 8.29251 6.46298 -5.60166 -0.076631 0.821207 0.348408
- 6.16209 9.06599 -5.96637 0.542740 1.224802 0.237832
- 6.46115 9.01664 -8.73134 1.326101 -1.293391 1.229530
- 8.73425 8.94322 -5.20933 -0.661850 0.533967 0.151013
- 7.88285 6.07337 -2.87089 0.417031 2.721110 -0.449228
- 8.13756 8.74735 -2.49343 0.845868 -0.012559 0.076684
- 5.92147 8.67314 -3.28081 0.696122 0.272814 0.946084
- -----------------------------------------------------------------------------------
- total drift: -0.027614 0.070888 -0.101921
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
- ---------------------------------------------------
- free energy TOTEN = -2759.11555469 eV
-
- energy without entropy= -2759.11555469 energy(sigma->0) = -2759.11555469
-
-
-
---------------------------------------------------------------------------------------------------------
-
-
- POTLOK: cpu time 0.7738: real time 0.7785
-
-
---------------------------------------------------------------------------------------------------------
-
-
- LOOP+: cpu time 485.2378: real time 492.8859
- 4ORBIT: cpu time 0.0000: real time 0.0000
-
- total amount of memory used by VASP MPI-rank0 162829. kBytes
-=======================================================================
-
- base : 30000. kBytes
- nonlr-proj: 30278. kBytes
- fftplans : 41293. kBytes
- grid : 25778. kBytes
- one-center: 373. kBytes
- wavefun : 35107. kBytes
-
-
-
- General timing and accounting informations for this job:
- ========================================================
-
- Total CPU time used (sec): 490.672
- User time (sec): 473.085
- System time (sec): 17.587
- Elapsed time (sec): 499.227
-
- Maximum memory used (kb): 411168.
- Average memory used (kb): N/A
-
- Minor page faults: 755328
- Major page faults: 4157
- Voluntary context switches: 7256
diff --git a/mace-bench/3rdparty/SevenNet/example_inputs/data/label_1/OUTCAR_2 b/mace-bench/3rdparty/SevenNet/example_inputs/data/label_1/OUTCAR_2
deleted file mode 100644
index 1b17e235293cb0c31a045cb6524c910d46831862..0000000000000000000000000000000000000000
--- a/mace-bench/3rdparty/SevenNet/example_inputs/data/label_1/OUTCAR_2
+++ /dev/null
@@ -1,3614 +0,0 @@
- vasp.6.3.2 27Jun22 (build Aug 12 2022 00:53:59) complex
-
- executed on tv2STD date 2022.09.21 12:09:47
- running 32 mpi-ranks, with 1 threads/rank
- distrk: each k-point on 16 cores, 2 groups
- distr: one band on NCORE= 4 cores, 4 groups
-
-
---------------------------------------------------------------------------------------------------------
-
-
- INCAR:
- SYSTEM = HfO2_p21c
- NWRITE = 2 write-flag
- ISTART = 0 job : 0-new, 1-cont, 2-samecut
- ICHARG = 2 charge: 0-wave, 1-file, 2-atom, >10-const
- INIWAV = 1 electr: 0-lowe 1-rand 2-diag
- ENCUT = 500
- PREC = Accurate normal | accurate
- ADDGRID = True
- NELM = 100
- LREAL = Auto real-space projection (.FALSE., .TRUE., On, Auto)
- ALGO = Fast Normal, Fast, Very_Fast
- LWAVE = .F.
- LCHARG = .F.
- NSW = 0
- IBRION = 2 ionic relax: 0-MD, 1-quasi-Newton, 2-CG, 3-Damped MD
- EDIFFG = -0.002
- ISIF = 3 (1:force\=y stress\=trace only ions\=y shape\=n volume\=n)
- ISYM = 1 (1-use symmetry, 0-no symmetry)
- ISMEAR = 0 (-1-Fermi, 1-Methfessel/Paxton)
- SIGMA = 0.05 broadening in eV
- NPAR = 4
- KPAR = 2
- METAGGA = SCAN
-
- POTCAR: PAW_PBE Hf 20Jan2003
- POTCAR: PAW_PBE O 08Apr2002
- POTCAR: PAW_PBE Hf 20Jan2003
- SHA256 = 0bb2207f9a10894133f750b65504b92b8afef976ae770762e0497daaaad8168a Hf/POTCAR
- COPYR = (c) Copyright 20Jan2003 Georg Kresse
- COPYR = This file is part of the software VASP. Any use, copying, and all other rights are regul
- COPYR = If you do not have a valid VASP license, you may not use, copy or distribute this file.
- VRHFIN =Hf: 6s5d
- LEXCH = PE
- EATOM = 75.9011 eV, 5.5786 Ry
-
- TITEL = PAW_PBE Hf 20Jan2003
- LULTRA = F use ultrasoft PP ?
- IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
- RPACOR = 2.500 partial core radius
- POMASS = 178.490; ZVAL = 4.000 mass and valenz
- RCORE = 3.000 outmost cutoff radius
- RWIGS = 3.050; RWIGS = 1.614 wigner-seitz radius (au A)
- ENMAX = 220.334; ENMIN = 165.250 eV
- RCLOC = 2.212 cutoff for local pot
- LCOR = T correct aug charges
- LPAW = T paw PP
- EAUG = 335.116
- DEXC = 0.000
- RMAX = 3.077 core radius for proj-oper
- RAUG = 1.300 factor for augmentation sphere
- RDEP = 3.047 radius for radial grids
- RDEPT = 2.344 core radius for aug-charge
-
- Atomic configuration
- 16 entries
- n l j E occ.
- 1 0 0.50 -65259.4397 2.0000
- 2 0 0.50 -11157.9882 2.0000
- 2 1 1.50 -9795.2113 6.0000
- 3 0 0.50 -2541.4058 2.0000
- 3 1 1.50 -2134.4770 6.0000
- 3 2 2.50 -1653.5418 10.0000
- 4 0 0.50 -510.9575 2.0000
- 4 1 1.50 -377.5023 6.0000
- 4 2 2.50 -205.2085 10.0000
- 4 3 3.50 -15.4905 14.0000
- 5 0 0.50 -65.6020 2.0000
- 5 1 1.50 -34.2798 6.0000
- 5 2 2.50 -1.9877 3.0000
- 6 0 0.50 -4.7357 1.0000
- 6 1 1.50 -1.3606 0.0000
- 5 3 2.50 -1.3606 0.0000
- Description
- l E TYP RCUT TYP RCUT
- 2 -1.9876627 23 2.500
- 2 0.0744703 23 2.500
- 0 -4.7356889 23 2.600
- 0 3.2364747 23 2.600
- 1 -1.3605826 23 3.000
- 1 27.2116520 23 3.000
- local pseudopotential read in
- partial core-charges read in
- partial kinetic energy density read in
- atomic valenz-charges read in
- non local Contribution for L= 2 read in
- real space projection operators read in
- non local Contribution for L= 2 read in
- real space projection operators read in
- non local Contribution for L= 0 read in
- real space projection operators read in
- non local Contribution for L= 0 read in
- real space projection operators read in
- non local Contribution for L= 1 read in
- real space projection operators read in
- non local Contribution for L= 1 read in
- real space projection operators read in
- PAW grid and wavefunctions read in
-
- number of l-projection operators is LMAX = 6
- number of lm-projection operators is LMMAX = 18
-
- POTCAR: PAW_PBE O 08Apr2002
- SHA256 = 818f92134a0a090dccd8ba1447fa70422a3b330e708bb4f08108d8ae51209ddf O/POTCAR
- COPYR = (c) Copyright 08Apr2002 Georg Kresse
- COPYR = This file is part of the software VASP. Any use, copying, and all other rights are regul
- COPYR = If you do not have a valid VASP license, you may not use, copy or distribute this file.
- VRHFIN =O: s2p4
- LEXCH = PE
- EATOM = 432.3788 eV, 31.7789 Ry
-
- TITEL = PAW_PBE O 08Apr2002
- LULTRA = F use ultrasoft PP ?
- IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
- RPACOR = 1.200 partial core radius
- POMASS = 16.000; ZVAL = 6.000 mass and valenz
- RCORE = 1.520 outmost cutoff radius
- RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
- ENMAX = 400.000; ENMIN = 300.000 eV
- ICORE = 2 local potential
- LCOR = T correct aug charges
- LPAW = T paw PP
- EAUG = 605.392
- DEXC = 0.000
- RMAX = 1.553 core radius for proj-oper
- RAUG = 1.300 factor for augmentation sphere
- RDEP = 1.550 radius for radial grids
- RDEPT = 1.329 core radius for aug-charge
-
- Atomic configuration
- 4 entries
- n l j E occ.
- 1 0 0.50 -514.6923 2.0000
- 2 0 0.50 -23.9615 2.0000
- 2 1 0.50 -9.0305 4.0000
- 3 2 1.50 -9.5241 0.0000
- Description
- l E TYP RCUT TYP RCUT
- 0 -23.9615318 23 1.200
- 0 -9.5240782 23 1.200
- 1 -9.0304911 23 1.520
- 1 8.1634956 23 1.520
- 2 -9.5240782 7 1.500
- local pseudopotential read in
- partial core-charges read in
- partial kinetic energy density read in
- kinetic energy density of atom read in
- atomic valenz-charges read in
- non local Contribution for L= 0 read in
- real space projection operators read in
- non local Contribution for L= 0 read in
- real space projection operators read in
- non local Contribution for L= 1 read in
- real space projection operators read in
- non local Contribution for L= 1 read in
- real space projection operators read in
- PAW grid and wavefunctions read in
-
- number of l-projection operators is LMAX = 4
- number of lm-projection operators is LMMAX = 8
-
- Optimization of the real space projectors (new method)
-
- maximal supplied QI-value = 12.47
- optimisation between [QCUT,QGAM] = [ 11.35, 22.82] = [ 36.07,145.88] Ry
- Optimized for a Real-space Cutoff 1.66 Angstroem
-
- l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
- 2 10 11.350 48.111 0.20E-03 0.11E-03 0.41E-06
- 2 10 11.350 40.545 0.19E-03 0.10E-03 0.39E-06
- 0 11 11.350 121.658 0.22E-04 0.19E-04 0.24E-06
- 0 11 11.350 71.177 0.17E-04 0.17E-04 0.23E-06
- 1 11 11.350 14.183 0.25E-03 0.43E-03 0.12E-05
- 1 11 11.350 8.257 0.17E-03 0.29E-03 0.81E-06
- Optimization of the real space projectors (new method)
-
- maximal supplied QI-value = 24.76
- optimisation between [QCUT,QGAM] = [ 11.39, 22.77] = [ 36.31,145.25] Ry
- Optimized for a Real-space Cutoff 1.10 Angstroem
-
- l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
- 0 7 11.387 20.381 0.22E-03 0.48E-03 0.18E-06
- 0 7 11.387 15.268 0.22E-03 0.52E-03 0.19E-06
- 1 7 11.387 5.964 0.22E-03 0.73E-03 0.24E-06
- 1 7 11.387 5.382 0.19E-03 0.60E-03 0.21E-06
- PAW_PBE Hf 20Jan2003 :
- energy of atom 1 EATOM= -75.9011
- kinetic energy error for atom= 0.0007 (will be added to EATOM!!)
- PAW_PBE O 08Apr2002 :
- energy of atom 2 EATOM= -432.3788
- kinetic energy error for atom= 0.0224 (will be added to EATOM!!)
-
-
- POSCAR: name
- positions in direct lattice
- No initial velocities read in
- WARNING: For meta-GGA calculations it is strongly recommended to include
- aspherical contributions to the potential inside the PAW spheres (set
- LASPH = .TRUE.)
-
-
- METAGGA = SCAN LMAXTAU = 0 LMIXTAU = F
-
- exchange correlation table for LEXCH = 8
- RHO(1)= 0.500 N(1) = 2000
- RHO(2)= 100.500 N(2) = 4000
-
-
-
---------------------------------------------------------------------------------------------------------
-
-
- ion position nearest neighbor table
- 1 0.862 0.831 0.716- 35 1.85 77 1.99 89 2.06 34 2.15 68 2.17 76 2.35 87 2.57 30 3.21
- 7 3.26 26 3.29 14 3.31 12 3.33 24 3.34 6 3.56 5 3.66 32 3.87
- 2 0.877 0.392 0.230- 38 1.99 39 2.06 81 2.08 80 2.12 78 2.12 74 2.49 71 2.58 37 2.89
- 3 3.26 5 3.38 9 3.40 27 3.47 28 3.53 7 3.55 17 3.70 10 3.75
- 3 0.871 0.148 0.035- 81 1.91 64 1.95 82 1.99 95 2.10 38 2.11 76 2.76 42 2.90 2 3.26
- 20 3.38 24 3.49 25 3.59 18 3.61 29 3.66 32 3.66 10 3.81 31 3.84
- 4 0.892 0.837 0.247- 75 1.89 36 1.99 42 2.00 85 2.07 40 2.32 41 2.41 82 2.83 21 2.95
- 5 3.28 20 3.44 26 3.64 12 3.65 24 3.66 29 3.68 7 3.69 27 3.80
- 5 0.871 0.632 0.010- 85 1.93 39 2.03 78 2.06 36 2.08 57 2.21 77 2.27 93 2.35 68 2.63
- 4 3.28 17 3.31 2 3.38 30 3.39 24 3.42 25 3.62 14 3.66 1 3.66
- 6 0.846 0.117 0.528- 37 1.84 87 2.04 47 2.12 94 2.15 33 2.21 40 2.33 35 2.43 74 2.63
- 28 3.15 29 3.33 32 3.36 10 3.48 26 3.49 1 3.56 12 3.56 31 3.64
- 7 0.864 0.599 0.505- 71 1.96 41 2.03 80 2.05 43 2.13 90 2.15 34 2.22 89 2.36 75 2.42
- 9 3.25 1 3.26 31 3.37 28 3.44 27 3.47 2 3.55 26 3.60 21 3.68
- 8 0.379 0.381 0.231- 44 1.95 46 1.99 84 2.02 72 2.09 52 2.14 70 2.48 79 2.78 45 2.88
- 17 3.33 23 3.39 21 3.43 29 3.46 22 3.46 9 3.66 28 3.78 25 3.83
- 9 0.113 0.364 0.469- 74 1.82 71 2.01 43 2.04 45 2.06 60 2.20 44 2.25 54 2.50 10 3.22
- 7 3.25 19 3.34 2 3.40 16 3.42 21 3.57 8 3.66 31 3.68
- 10 0.118 0.095 0.318- 47 1.85 73 2.00 45 2.15 74 2.18 38 2.28 48 2.29 42 2.38 11 3.06
- 19 3.18 9 3.22 12 3.26 6 3.48 2 3.75 3 3.81 20 3.84
- 11 0.372 0.911 0.239- 51 1.97 73 2.05 86 2.13 69 2.22 48 2.24 50 2.25 83 2.47 10 3.06
- 23 3.32 27 3.43 22 3.53 20 3.54 19 3.59 29 3.64 26 3.65
- 12 0.118 0.856 0.520- 35 1.99 53 2.02 49 2.07 47 2.07 48 2.18 75 2.37 34 2.48 61 2.55
- 10 3.26 21 3.28 1 3.33 15 3.50 13 3.51 14 3.51 6 3.56 4 3.65
- 13 0.354 0.863 0.770- 92 1.94 55 1.98 61 2.07 58 2.11 53 2.14 56 2.14 67 2.26 30 3.16
- 18 3.32 20 3.42 14 3.50 22 3.50 12 3.51 15 3.54 19 3.56
- 14 0.143 0.631 0.776- 57 1.95 59 2.06 54 2.07 34 2.10 53 2.16 55 2.16 68 2.44 17 3.18
- 1 3.31 16 3.33 22 3.43 13 3.50 12 3.51 15 3.52 20 3.60 5 3.66
- 15 0.396 0.611 0.538- 56 1.95 66 1.98 79 1.99 49 2.18 53 2.30 54 2.50 44 2.81 28 3.27
- 16 3.40 12 3.50 27 3.50 14 3.52 13 3.54 30 3.54 21 3.70
- 16 0.342 0.352 0.716- 66 1.93 60 1.94 63 2.09 96 2.12 54 2.15 59 2.18 62 2.40 19 3.21
- 32 3.30 14 3.33 15 3.40 9 3.42 17 3.49 18 3.51 23 3.79
- 17 0.149 0.418 0.997- 39 1.94 72 1.97 70 2.01 59 2.06 57 2.18 65 2.30 62 2.34 14 3.18
- 23 3.25 5 3.31 8 3.33 22 3.48 16 3.49 2 3.70 18 3.73 21 3.77
- 18 0.129 0.130 0.790- 61 1.89 33 2.01 64 2.05 65 2.09 62 2.13 60 2.39 67 2.51 23 3.24
- 13 3.32 31 3.34 20 3.41 19 3.45 16 3.51 3 3.61 17 3.73
- 19 0.346 0.107 0.528- 45 1.93 58 2.06 60 2.09 63 2.09 83 2.11 48 2.14 61 2.38 10 3.18
- 16 3.21 9 3.34 26 3.34 18 3.45 13 3.56 11 3.59 29 3.75 12 3.78
- 20 0.117 0.889 0.009- 67 2.05 69 2.07 42 2.08 64 2.10 68 2.13 55 2.31 73 2.79 36 2.91
- 22 3.23 3 3.38 18 3.41 13 3.42 4 3.44 11 3.54 14 3.60 21 3.78
- 21 0.136 0.645 0.282- 36 1.97 75 2.05 49 2.08 70 2.18 44 2.25 71 2.28 69 2.33 4 2.95
- 12 3.28 22 3.43 8 3.43 9 3.57 7 3.68 15 3.70 17 3.77 20 3.78
- 22 0.359 0.648 0.030- 50 1.97 70 2.03 91 2.03 55 2.04 52 2.06 69 2.24 59 2.57 20 3.23
- 25 3.36 14 3.43 21 3.43 8 3.46 17 3.48 13 3.50 11 3.53 27 3.57
- 23 0.349 0.143 0.017- 62 1.76 72 2.02 88 2.10 73 2.15 67 2.16 51 2.35 46 2.37 18 3.24
- 17 3.25 11 3.32 8 3.39 24 3.66 32 3.76 16 3.79 20 3.83
- 24 0.664 0.921 0.972- 76 1.89 77 1.98 85 2.02 92 2.13 82 2.15 51 2.28 88 2.30 32 3.15
- 1 3.34 30 3.37 5 3.42 3 3.49 23 3.66 4 3.66 29 3.83
- 25 0.625 0.424 0.958- 93 2.04 91 2.06 96 2.07 52 2.24 81 2.29 95 2.35 78 2.54 30 3.16
- 22 3.36 31 3.36 32 3.41 3 3.59 5 3.62 2 3.75 8 3.83
- 26 0.628 0.895 0.492- 89 1.90 87 2.08 86 2.09 40 2.10 58 2.20 83 2.22 41 2.55 29 3.13
- 1 3.29 19 3.34 6 3.49 27 3.50 7 3.60 4 3.64 11 3.65 30 3.80
- 27 0.610 0.641 0.275- 79 1.92 41 1.98 86 2.06 50 2.16 78 2.27 80 2.53 52 2.60 11 3.43
- 7 3.47 2 3.47 28 3.49 26 3.50 15 3.50 22 3.57 5 3.79 4 3.80
- 28 0.648 0.378 0.487- 80 1.97 94 2.06 84 2.10 90 2.15 37 2.15 79 2.36 66 2.36 6 3.15
- 15 3.27 7 3.44 29 3.46 27 3.49 2 3.53 31 3.59 8 3.78 32 3.81
- 29 0.624 0.117 0.288- 83 1.93 40 2.00 37 2.15 84 2.16 46 2.24 82 2.25 51 2.70 26 3.13
- 6 3.33 8 3.46 28 3.46 11 3.64 3 3.66 4 3.68 19 3.75 24 3.83
- 30 0.627 0.669 0.781- 56 1.93 91 1.94 77 2.11 93 2.15 92 2.17 89 2.30 90 2.36 13 3.16
- 25 3.16 1 3.21 24 3.37 5 3.39 15 3.54 31 3.67 7 3.70 22 3.77
- 31 0.884 0.380 0.748- 43 1.87 65 1.92 93 2.06 33 2.14 94 2.31 95 2.33 57 2.60 90 2.71
- 18 3.34 25 3.36 7 3.37 28 3.59 6 3.64 30 3.67 9 3.68 5 3.76
- 32 0.625 0.154 0.774- 88 1.83 63 2.01 96 2.06 76 2.12 95 2.20 87 2.22 94 2.26 24 3.15
- 16 3.30 6 3.36 25 3.41 3 3.66 23 3.76 28 3.81 31 3.83 1 3.87
- 33 0.967 0.191 0.680- 18 2.01 31 2.14 6 2.21
- 34 0.008 0.688 0.623- 14 2.10 1 2.15 7 2.22 12 2.48
- 35 0.972 0.933 0.640- 1 1.85 12 1.99 6 2.43
- 36 0.998 0.694 0.148- 21 1.97 4 1.99 5 2.08 20 2.91
- 37 0.763 0.213 0.392- 6 1.84 29 2.15 28 2.15 2 2.89
- 38 0.987 0.226 0.176- 2 1.99 3 2.11 10 2.28
- 39 0.983 0.472 0.089- 17 1.94 5 2.03 2 2.06
- 40 0.758 0.986 0.379- 29 2.00 26 2.10 4 2.32 6 2.33
- 41 0.758 0.707 0.364- 27 1.98 7 2.03 4 2.41 26 2.55
- 42 0.027 0.944 0.188- 4 2.00 20 2.08 10 2.38 3 2.90
- 43 0.969 0.433 0.601- 31 1.87 9 2.04 7 2.13
- 44 0.261 0.468 0.366- 8 1.95 21 2.25 9 2.25 15 2.81
- 45 0.251 0.215 0.396- 19 1.93 9 2.06 10 2.15 8 2.88
- 46 0.501 0.242 0.141- 8 1.99 29 2.24 23 2.37
- 47 0.011 0.014 0.426- 10 1.85 12 2.07 6 2.12
- 48 0.271 0.952 0.432- 19 2.14 12 2.18 11 2.24 10 2.29
- 49 0.254 0.730 0.411- 12 2.07 21 2.08 15 2.18
- 50 0.480 0.741 0.128- 22 1.97 27 2.16 11 2.25
- 51 0.498 0.979 0.121- 11 1.97 24 2.28 23 2.35 29 2.70
- 52 0.487 0.503 0.121- 22 2.06 8 2.14 25 2.24 27 2.60
- 53 0.241 0.753 0.651- 12 2.02 13 2.14 14 2.16 15 2.30
- 54 0.210 0.507 0.624- 14 2.07 16 2.15 15 2.50 9 2.50
- 55 0.262 0.750 0.880- 13 1.98 22 2.04 14 2.16 20 2.31
- 56 0.478 0.713 0.664- 30 1.93 15 1.95 13 2.14
- 57 0.016 0.540 0.864- 14 1.95 17 2.18 5 2.21 31 2.60
- 58 0.453 0.948 0.620- 19 2.06 13 2.11 26 2.20
- 59 0.276 0.490 0.869- 14 2.06 17 2.06 16 2.18 22 2.57
- 60 0.223 0.253 0.628- 16 1.94 19 2.09 9 2.20 18 2.39
- 61 0.219 0.003 0.677- 18 1.89 13 2.07 19 2.38 12 2.55
- 62 0.262 0.234 0.891- 23 1.76 18 2.13 17 2.34 16 2.40
- 63 0.475 0.194 0.645- 32 2.01 16 2.09 19 2.09
- 64 0.012 0.057 0.924- 3 1.95 18 2.05 20 2.10
- 65 0.029 0.307 0.859- 31 1.92 18 2.09 17 2.30
- 66 0.463 0.445 0.626- 16 1.93 15 1.98 28 2.36
- 67 0.269 0.979 0.944- 20 2.05 23 2.16 13 2.26 18 2.51
- 68 0.990 0.800 0.886- 20 2.13 1 2.17 14 2.44 5 2.63
- 69 0.232 0.792 0.157- 20 2.07 11 2.22 22 2.24 21 2.33
- 70 0.224 0.546 0.108- 17 2.01 22 2.03 21 2.18 8 2.48
- 71 0.006 0.521 0.386- 7 1.96 9 2.01 21 2.28 2 2.58
- 72 0.248 0.292 0.119- 17 1.97 23 2.02 8 2.09
- 73 0.237 0.058 0.162- 10 2.00 11 2.05 23 2.15 20 2.79
- 74 0.997 0.262 0.410- 9 1.82 10 2.18 2 2.49 6 2.63
- 75 0.982 0.745 0.388- 4 1.89 21 2.05 12 2.37 7 2.42
- 76 0.766 0.001 0.852- 24 1.89 32 2.12 1 2.35 3 2.76
- 77 0.762 0.777 0.868- 24 1.98 1 1.99 30 2.11 5 2.27
- 78 0.751 0.537 0.124- 5 2.06 2 2.12 27 2.27 25 2.54
- 79 0.504 0.547 0.382- 27 1.92 15 1.99 28 2.36 8 2.78
- 80 0.773 0.474 0.397- 28 1.97 7 2.05 2 2.12 27 2.53
- 81 0.763 0.299 0.103- 3 1.91 2 2.08 25 2.29
- 82 0.741 0.045 0.110- 3 1.99 24 2.15 29 2.25 4 2.83
- 83 0.491 0.044 0.383- 29 1.93 19 2.11 26 2.22 11 2.47
- 84 0.521 0.301 0.358- 8 2.02 28 2.10 29 2.16
- 85 0.790 0.796 0.082- 5 1.93 24 2.02 4 2.07
- 86 0.510 0.801 0.370- 27 2.06 26 2.09 11 2.13
- 87 0.707 0.023 0.613- 6 2.04 26 2.08 32 2.22 1 2.57
- 88 0.533 0.114 0.918- 32 1.83 23 2.10 24 2.30
- 89 0.715 0.766 0.607- 26 1.90 1 2.06 30 2.30 7 2.36
- 90 0.700 0.534 0.602- 7 2.15 28 2.15 30 2.36 31 2.71
- 91 0.516 0.599 0.906- 30 1.94 22 2.03 25 2.06
- 92 0.514 0.836 0.877- 13 1.94 24 2.13 30 2.17
- 93 0.763 0.511 0.864- 25 2.04 31 2.06 30 2.15 5 2.35
- 94 0.736 0.271 0.641- 28 2.06 6 2.15 32 2.26 31 2.31
- 95 0.774 0.247 0.876- 3 2.10 32 2.20 31 2.33 25 2.35
- 96 0.514 0.324 0.838- 32 2.06 25 2.07 16 2.12
-
- LATTYP: Found a simple monoclinic cell.
- ALAT = 10.1297860000
- B/A-ratio = 1.0131648388
- C/A-ratio = 1.0379762742
- COS(beta) = -0.1645688048
-
- Lattice vectors:
-
- A1 = ( 10.1297860000, 0.0000000000, 0.0000000000)
- A2 = ( 0.0000000000, 10.2631430000, 0.0000000000)
- A3 = ( -1.7303550000, 0.0000000000, 10.3711190000)
-
-
-Analysis of symmetry for initial positions (statically):
-=====================================================================
- Subroutine PRICEL returns:
- Original cell was already a primitive cell.
-
-
- Routine SETGRP: Setting up the symmetry group for a
- simple monoclinic supercell.
-
-
- Subroutine GETGRP returns: Found 1 space group operations
- (whereof 1 operations were pure point group operations)
- out of a pool of 4 trial point group operations.
-
-
-The static configuration has the point symmetry C_1 .
-
-
-Analysis of symmetry for dynamics (positions and initial velocities):
-=====================================================================
- Subroutine PRICEL returns:
- Original cell was already a primitive cell.
-
-
- Routine SETGRP: Setting up the symmetry group for a
- simple monoclinic supercell.
-
-
- Subroutine GETGRP returns: Found 1 space group operations
- (whereof 1 operations were pure point group operations)
- out of a pool of 4 trial point group operations.
-
-
-The dynamic configuration has the point symmetry C_1 .
-
-
-Analysis of constrained symmetry for selective dynamics:
-=====================================================================
- Subroutine PRICEL returns:
- Original cell was already a primitive cell.
-
-
- Routine SETGRP: Setting up the symmetry group for a
- simple monoclinic supercell.
-
-
- Subroutine GETGRP returns: Found 1 space group operations
- (whereof 1 operations were pure point group operations)
- out of a pool of 4 trial point group operations.
-
-
-The constrained configuration has the point symmetry C_1 .
-
-
- Subroutine INISYM returns: Found 1 space group operations
- (whereof 1 operations are pure point group operations),
- and found 1 'primitive' translations
-
-
-----------------------------------------------------------------------------------------
-
- Primitive cell
-
- volume of cell : 1078.2172
-
- direct lattice vectors reciprocal lattice vectors
- 10.129786000 0.000000000 0.000000000 0.098718769 0.000000000 0.016470596
- 1.730355000 0.000000000-10.371119000 0.000000000 0.000000000 -0.096421611
- 0.000000000 10.263143000 0.000000000 0.000000000 0.097436039 0.000000000
-
- length of vectors
- 10.129786000 10.514477530 10.263143000 0.100083344 0.096421611 0.097436039
-
- position of ions in fractional coordinates (direct lattice)
- 0.861948460 0.830598790 0.716147450
- 0.876829950 0.392203120 0.230136450
- 0.871457950 0.147657010 0.035427150
- 0.891822010 0.837396670 0.247028630
- 0.871254260 0.632019790 0.010209840
- 0.845617420 0.117131820 0.527744430
- 0.863965970 0.598751850 0.505284860
- 0.378984990 0.381321240 0.231423920
- 0.113028530 0.364059470 0.468875900
- 0.117901040 0.095069070 0.318011420
- 0.372333300 0.911181260 0.239323540
- 0.118363930 0.855758220 0.520271040
- 0.354154750 0.863147670 0.769512740
- 0.143288120 0.631054670 0.775618550
- 0.396432640 0.610708770 0.537967770
- 0.342261730 0.351745810 0.715537920
- 0.149366770 0.417919960 0.996688930
- 0.129436060 0.130457660 0.789802850
- 0.346167270 0.106731450 0.527768730
- 0.117089310 0.889177050 0.009482670
- 0.136152950 0.645341660 0.281719680
- 0.358576530 0.647594110 0.030138800
- 0.348993960 0.142900250 0.017167270
- 0.664201570 0.921284840 0.971716710
- 0.625327580 0.423548360 0.958481800
- 0.628428160 0.894555540 0.492040440
- 0.609880400 0.641304150 0.275236080
- 0.648017010 0.378290830 0.487072200
- 0.624115580 0.117197720 0.288488190
- 0.627411330 0.668790630 0.780528200
- 0.883671490 0.380253330 0.748327420
- 0.624668600 0.153598210 0.773947810
- 0.967056810 0.191356500 0.680237340
- 0.007718580 0.687667090 0.623416940
- 0.972024870 0.932654390 0.639519920
- 0.998172250 0.693758470 0.147580370
- 0.763140820 0.213491970 0.392477970
- 0.986693200 0.226426610 0.176403640
- 0.982935840 0.472423080 0.089149400
- 0.758081020 0.986023610 0.378577240
- 0.758176660 0.706629130 0.364382890
- 0.026636240 0.943521660 0.187675810
- 0.969078150 0.432927770 0.601145770
- 0.261406770 0.467516590 0.366485270
- 0.251053390 0.215376520 0.395516370
- 0.501185750 0.241703040 0.141182550
- 0.011240360 0.014281990 0.426097780
- 0.270991210 0.952239140 0.432092480
- 0.253521580 0.730302790 0.411448930
- 0.479814270 0.741165140 0.127920450
- 0.498208730 0.978906890 0.121335770
- 0.487354660 0.502632790 0.120624550
- 0.241115990 0.752657550 0.651278650
- 0.209791550 0.506962580 0.624122930
- 0.262100680 0.750313790 0.879897110
- 0.477843680 0.713410520 0.663771120
- 0.016338710 0.540130920 0.863607520
- 0.453036140 0.948256820 0.619537670
- 0.275649990 0.490468620 0.868968650
- 0.222746030 0.253123840 0.627734980
- 0.218581290 0.002693090 0.676775510
- 0.261592300 0.234490090 0.890870750
- 0.474914460 0.193609520 0.644880710
- 0.012181820 0.057223320 0.923670670
- 0.029491490 0.307499160 0.859313500
- 0.463472250 0.445289570 0.625905710
- 0.269431420 0.978803550 0.944229790
- 0.990479920 0.800392980 0.886029990
- 0.231622110 0.791731950 0.157042640
- 0.224330650 0.545579790 0.108164200
- 0.005501960 0.520884340 0.386360320
- 0.248041750 0.292291920 0.119009520
- 0.236962250 0.058031150 0.162119630
- 0.996714490 0.262128710 0.409793040
- 0.982020610 0.745002380 0.388057840
- 0.765756040 0.000607730 0.851606540
- 0.762036770 0.777175590 0.867788290
- 0.751373200 0.537109910 0.124482110
- 0.504183790 0.546776540 0.381848240
- 0.772712750 0.474092050 0.396603890
- 0.763419930 0.299469610 0.102815280
- 0.741000860 0.045090600 0.109568980
- 0.490570620 0.043505540 0.382966280
- 0.521036760 0.300626310 0.358099350
- 0.789777120 0.795507750 0.082112710
- 0.509800930 0.801339670 0.370292590
- 0.707065050 0.022890570 0.612855790
- 0.533090500 0.114307290 0.918046860
- 0.715172840 0.765759000 0.607488010
- 0.699726170 0.533887030 0.602456120
- 0.515596430 0.598513240 0.906354260
- 0.513599650 0.836043280 0.876716680
- 0.763232610 0.511478390 0.863866660
- 0.736223800 0.270908050 0.641105760
- 0.774135800 0.246673780 0.875907290
- 0.513684980 0.324270370 0.837810360
-
- ion indices of the primitive-cell ions
- primitive index ion index
- 1 1
- 2 2
- 3 3
- 4 4
- 5 5
- 6 6
- 7 7
- 8 8
- 9 9
- 10 10
- 11 11
- 12 12
- 13 13
- 14 14
- 15 15
- 16 16
- 17 17
- 18 18
- 19 19
- 20 20
- 21 21
- 22 22
- 23 23
- 24 24
- 25 25
- 26 26
- 27 27
- 28 28
- 29 29
- 30 30
- 31 31
- 32 32
- 33 33
- 34 34
- 35 35
- 36 36
- 37 37
- 38 38
- 39 39
- 40 40
- 41 41
- 42 42
- 43 43
- 44 44
- 45 45
- 46 46
- 47 47
- 48 48
- 49 49
- 50 50
- 51 51
- 52 52
- 53 53
- 54 54
- 55 55
- 56 56
- 57 57
- 58 58
- 59 59
- 60 60
- 61 61
- 62 62
- 63 63
- 64 64
- 65 65
- 66 66
- 67 67
- 68 68
- 69 69
- 70 70
- 71 71
- 72 72
- 73 73
- 74 74
- 75 75
- 76 76
- 77 77
- 78 78
- 79 79
- 80 80
- 81 81
- 82 82
- 83 83
- 84 84
- 85 85
- 86 86
- 87 87
- 88 88
- 89 89
- 90 90
- 91 91
- 92 92
- 93 93
- 94 94
- 95 95
- 96 96
-
-----------------------------------------------------------------------------------------
-
-
-
- KPOINTS: Auto k-point
-
-Automatic generation of k-mesh.
- Grid dimensions read from file:
- generate k-points for: 2 2 2
-
- Generating k-lattice:
-
- Cartesian coordinates Fractional coordinates (reciprocal lattice)
- 0.049359384 0.000000000 0.008235298 0.500000000 0.000000000 0.000000000
- 0.000000000 0.000000000 -0.048210805 0.000000000 0.500000000 0.000000000
- 0.000000000 0.048718019 0.000000000 0.000000000 0.000000000 0.500000000
-
- Length of vectors
- 0.050041672 0.048210805 0.048718019
-
- Shift w.r.t. Gamma in fractional coordinates (k-lattice)
- 0.500000000 0.500000000 0.500000000
-
-
- Subroutine IBZKPT returns following result:
- ===========================================
-
- Found 4 irreducible k-points:
-
- Following reciprocal coordinates:
- Coordinates Weight
- 0.250000 0.250000 0.250000 2.000000
- -0.250000 -0.250000 0.250000 2.000000
- -0.250000 0.250000 0.250000 2.000000
- 0.250000 -0.250000 0.250000 2.000000
-
- Following cartesian coordinates:
- Coordinates Weight
- 0.024680 0.024359 -0.019988 2.000000
- -0.024680 0.024359 0.019988 2.000000
- -0.024680 0.024359 -0.028223 2.000000
- 0.024680 0.024359 0.028223 2.000000
-
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
- Dimension of arrays:
- k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 308
- number of dos NEDOS = 301 number of ions NIONS = 96
- non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
- total plane-waves NPLWV = 512000
- max r-space proj IRMAX = 9139 max aug-charges IRDMAX= 255251
- dimension x,y,z NGX = 80 NGY = 80 NGZ = 80
- dimension x,y,z NGXF= 160 NGYF= 160 NGZF= 160
- support grid NGXF= 320 NGYF= 320 NGZF= 320
- ions per type = 32 64
- NGX,Y,Z is equivalent to a cutoff of 13.13, 12.65, 12.96 a.u.
- NGXF,Y,Z is equivalent to a cutoff of 26.26, 25.30, 25.92 a.u.
-
- SYSTEM = HfO2_p21c
- POSCAR = name
-
- Startparameter for this run:
- NWRITE = 2 write-flag & timer
- PREC = accura normal or accurate (medium, high low for compatibility)
- ISTART = 0 job : 0-new 1-cont 2-samecut
- ICHARG = 2 charge: 1-file 2-atom 10-const
- ISPIN = 1 spin polarized calculation?
- LNONCOLLINEAR = F non collinear calculations
- LSORBIT = F spin-orbit coupling
- INIWAV = 1 electr: 0-lowe 1-rand 2-diag
- LASPH = F aspherical Exc in radial PAW
- Electronic Relaxation 1
- ENCUT = 500.0 eV 36.75 Ry 6.06 a.u. 18.47 19.17 18.71*2*pi/ulx,y,z
- ENINI = 500.0 initial cutoff
- ENAUG = 605.4 eV augmentation charge cutoff
- NELM = 100; NELMIN= 2; NELMDL= -5 # of ELM steps
- EDIFF = 0.1E-03 stopping-criterion for ELM
- LREAL = T real-space projection
- NLSPLINE = F spline interpolate recip. space projectors
- LCOMPAT= F compatible to vasp.4.4
- GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
- LMAXPAW = -100 max onsite density
- LMAXMIX = 2 max onsite mixed and CHGCAR
- VOSKOWN= 0 Vosko Wilk Nusair interpolation
- ROPT = -0.00025 -0.00025
- Ionic relaxation
- EDIFFG = -.2E-02 stopping-criterion for IOM
- NSW = 0 number of steps for IOM
- NBLOCK = 1; KBLOCK = 1 inner block; outer block
- IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
- NFREE = 1 steps in history (QN), initial steepest desc. (CG)
- ISIF = 3 stress and relaxation
- IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
- ISYM = 1 0-nonsym 1-usesym 2-fastsym
- LCORR = T Harris-Foulkes like correction to forces
-
- POTIM = 0.5000 time-step for ionic-motion
- TEIN = 0.0 initial temperature
- TEBEG = 0.0; TEEND = 0.0 temperature during run
- SMASS = -3.00 Nose mass-parameter (am)
- estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.234E-26a.u.
- SCALEE = 1.0000 scale energy and forces
- NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
- PSTRESS= 0.0 pullay stress
-
- Mass of Ions in am
- POMASS = 178.49 16.00
- Ionic Valenz
- ZVAL = 4.00 6.00
- Atomic Wigner-Seitz radii
- RWIGS = -1.00 -1.00
- virtual crystal weights
- VCA = 1.00 1.00
- NELECT = 512.0000 total number of electrons
- NUPDOWN= -1.0000 fix difference up-down
-
- DOS related values:
- EMIN = 10.00; EMAX =-10.00 energy-range for DOS
- EFERMI = 0.00
- ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
-
- Electronic relaxation 2 (details)
- IALGO = 68 algorithm
- LDIAG = T sub-space diagonalisation (order eigenvalues)
- LSUBROT= F optimize rotation matrix (better conditioning)
- TURBO = 0 0=normal 1=particle mesh
- IRESTART = 0 0=no restart 2=restart with 2 vectors
- NREBOOT = 0 no. of reboots
- NMIN = 0 reboot dimension
- EREF = 0.00 reference energy to select bands
- IMIX = 4 mixing-type and parameters
- AMIX = 0.40; BMIX = 1.00
- AMIX_MAG = 1.60; BMIX_MAG = 1.00
- AMIN = 0.10
- WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
-
- Intra band minimization:
- WEIMIN = 0.0000 energy-eigenvalue tresh-hold
- EBREAK = 0.81E-07 absolut break condition
- DEPER = 0.30 relativ break condition
-
- TIME = 0.40 timestep for ELM
-
- volume/ion in A,a.u. = 11.23 75.79
- Fermi-wavevector in a.u.,A,eV,Ry = 1.277211 2.413579 22.194756 1.631269
- Thomas-Fermi vector in A = 2.409824
-
- Write flags
- LWAVE = F write WAVECAR
- LDOWNSAMPLE = F k-point downsampling of WAVECAR
- LCHARG = F write CHGCAR
- LVTOT = F write LOCPOT, total local potential
- LVHAR = F write LOCPOT, Hartree potential only
- LELF = F write electronic localiz. function (ELF)
- LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
-
-
- Dipole corrections
- LMONO = F monopole corrections only (constant potential shift)
- LDIPOL = F correct potential (dipole corrections)
- IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
- EPSILON= 1.0000000 bulk dielectric constant
-
- Exchange correlation treatment:
- GGA = -- GGA type
- LEXCH = 8 internal setting for exchange type
- LIBXC = F Libxc
- VOSKOWN = 0 Vosko Wilk Nusair interpolation
- LHFCALC = F Hartree Fock is set to
- LHFONE = F Hartree Fock one center treatment
- AEXX = 0.0000 exact exchange contribution
-
- Linear response parameters
- LEPSILON= F determine dielectric tensor
- LRPA = F only Hartree local field effects (RPA)
- LNABLA = F use nabla operator in PAW spheres
- LVEL = F velocity operator in full k-point grid
- CSHIFT =0.1000 complex shift for real part using Kramers Kronig
- OMEGAMAX= -1.0 maximum frequency
- DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
- RTIME = -0.100 relaxation time in fs
- (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
- DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
-
- Optional k-point grid parameters
- LKPOINTS_OPT = F use optional k-point grid
- KPOINTS_OPT_MODE= 1 mode for optional k-point grid
-
- Orbital magnetization related:
- ORBITALMAG= F switch on orbital magnetization
- LCHIMAG = F perturbation theory with respect to B field
- DQ = 0.001000 dq finite difference perturbation B field
- LLRAUG = F two centre corrections for induced B field
-
-
-
---------------------------------------------------------------------------------------------------------
-
-
- Static calculation
- charge density and potential will be updated during run
- non-spin polarized calculation
- RMM-DIIS sequential band-by-band and
- variant of blocked Davidson during initial phase
- perform sub-space diagonalisation
- before iterative eigenvector-optimisation
- modified Broyden-mixing scheme, WC = 100.0
- initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
- Hartree-type preconditioning will be used
- using additional bands 52
- real space projection scheme for non local part
- use partial core corrections
- calculate Harris-corrections to forces
- (improved forces if not selfconsistent)
- use gradient corrections
- use of overlap-Matrix (Vanderbilt PP)
- Gauss-broadening in eV SIGMA = 0.05
-
-
---------------------------------------------------------------------------------------------------------
-
-
- energy-cutoff : 500.00
- volume of cell : 1078.22
- direct lattice vectors reciprocal lattice vectors
- 10.129786000 0.000000000 0.000000000 0.098718769 0.000000000 0.016470596
- 1.730355000 0.000000000-10.371119000 0.000000000 0.000000000 -0.096421611
- 0.000000000 10.263143000 0.000000000 0.000000000 0.097436039 0.000000000
-
- length of vectors
- 10.129786000 10.514477530 10.263143000 0.100083344 0.096421611 0.097436039
-
-
-
- k-points in units of 2pi/SCALE and weight: Auto k-point
- 0.02467969 0.02435901 -0.01998775 0.250
- -0.02467969 0.02435901 0.01998775 0.250
- -0.02467969 0.02435901 -0.02822305 0.250
- 0.02467969 0.02435901 0.02822305 0.250
-
- k-points in reciprocal lattice and weights: Auto k-point
- 0.25000000 0.25000000 0.25000000 0.250
- -0.25000000 -0.25000000 0.25000000 0.250
- -0.25000000 0.25000000 0.25000000 0.250
- 0.25000000 -0.25000000 0.25000000 0.250
-
- position of ions in fractional coordinates (direct lattice)
- 0.86194846 0.83059879 0.71614745
- 0.87682995 0.39220312 0.23013645
- 0.87145795 0.14765701 0.03542715
- 0.89182201 0.83739667 0.24702863
- 0.87125426 0.63201979 0.01020984
- 0.84561742 0.11713182 0.52774443
- 0.86396597 0.59875185 0.50528486
- 0.37898499 0.38132124 0.23142392
- 0.11302853 0.36405947 0.46887590
- 0.11790104 0.09506907 0.31801142
- 0.37233330 0.91118126 0.23932354
- 0.11836393 0.85575822 0.52027104
- 0.35415475 0.86314767 0.76951274
- 0.14328812 0.63105467 0.77561855
- 0.39643264 0.61070877 0.53796777
- 0.34226173 0.35174581 0.71553792
- 0.14936677 0.41791996 0.99668893
- 0.12943606 0.13045766 0.78980285
- 0.34616727 0.10673145 0.52776873
- 0.11708931 0.88917705 0.00948267
- 0.13615295 0.64534166 0.28171968
- 0.35857653 0.64759411 0.03013880
- 0.34899396 0.14290025 0.01716727
- 0.66420157 0.92128484 0.97171671
- 0.62532758 0.42354836 0.95848180
- 0.62842816 0.89455554 0.49204044
- 0.60988040 0.64130415 0.27523608
- 0.64801701 0.37829083 0.48707220
- 0.62411558 0.11719772 0.28848819
- 0.62741133 0.66879063 0.78052820
- 0.88367149 0.38025333 0.74832742
- 0.62466860 0.15359821 0.77394781
- 0.96705681 0.19135650 0.68023734
- 0.00771858 0.68766709 0.62341694
- 0.97202487 0.93265439 0.63951992
- 0.99817225 0.69375847 0.14758037
- 0.76314082 0.21349197 0.39247797
- 0.98669320 0.22642661 0.17640364
- 0.98293584 0.47242308 0.08914940
- 0.75808102 0.98602361 0.37857724
- 0.75817666 0.70662913 0.36438289
- 0.02663624 0.94352166 0.18767581
- 0.96907815 0.43292777 0.60114577
- 0.26140677 0.46751659 0.36648527
- 0.25105339 0.21537652 0.39551637
- 0.50118575 0.24170304 0.14118255
- 0.01124036 0.01428199 0.42609778
- 0.27099121 0.95223914 0.43209248
- 0.25352158 0.73030279 0.41144893
- 0.47981427 0.74116514 0.12792045
- 0.49820873 0.97890689 0.12133577
- 0.48735466 0.50263279 0.12062455
- 0.24111599 0.75265755 0.65127865
- 0.20979155 0.50696258 0.62412293
- 0.26210068 0.75031379 0.87989711
- 0.47784368 0.71341052 0.66377112
- 0.01633871 0.54013092 0.86360752
- 0.45303614 0.94825682 0.61953767
- 0.27564999 0.49046862 0.86896865
- 0.22274603 0.25312384 0.62773498
- 0.21858129 0.00269309 0.67677551
- 0.26159230 0.23449009 0.89087075
- 0.47491446 0.19360952 0.64488071
- 0.01218182 0.05722332 0.92367067
- 0.02949149 0.30749916 0.85931350
- 0.46347225 0.44528957 0.62590571
- 0.26943142 0.97880355 0.94422979
- 0.99047992 0.80039298 0.88602999
- 0.23162211 0.79173195 0.15704264
- 0.22433065 0.54557979 0.10816420
- 0.00550196 0.52088434 0.38636032
- 0.24804175 0.29229192 0.11900952
- 0.23696225 0.05803115 0.16211963
- 0.99671449 0.26212871 0.40979304
- 0.98202061 0.74500238 0.38805784
- 0.76575604 0.00060773 0.85160654
- 0.76203677 0.77717559 0.86778829
- 0.75137320 0.53710991 0.12448211
- 0.50418379 0.54677654 0.38184824
- 0.77271275 0.47409205 0.39660389
- 0.76341993 0.29946961 0.10281528
- 0.74100086 0.04509060 0.10956898
- 0.49057062 0.04350554 0.38296628
- 0.52103676 0.30062631 0.35809935
- 0.78977712 0.79550775 0.08211271
- 0.50980093 0.80133967 0.37029259
- 0.70706505 0.02289057 0.61285579
- 0.53309050 0.11430729 0.91804686
- 0.71517284 0.76575900 0.60748801
- 0.69972617 0.53388703 0.60245612
- 0.51559643 0.59851324 0.90635426
- 0.51359965 0.83604328 0.87671668
- 0.76323261 0.51147839 0.86386666
- 0.73622380 0.27090805 0.64110576
- 0.77413580 0.24667378 0.87590729
- 0.51368498 0.32427037 0.83781036
-
- position of ions in cartesian coordinates (Angst):
- 10.16858421 7.34992369 -8.61423889
- 9.56075038 2.36192330 -4.06758523
- 9.08318159 0.36359391 -1.53136842
- 10.48295963 2.53529015 -8.68474051
- 9.91923781 0.10478505 -6.55475245
- 8.76860313 5.41631655 -1.21478804
- 9.78784364 5.18581077 -6.20972669
- 4.49885796 2.37513678 -3.95472796
- 1.77490695 4.81214041 -3.77570409
- 1.35881554 3.26379668 -0.98597264
- 5.34832370 2.45621171 -9.44996928
- 2.67976680 5.33961608 -8.87517033
- 5.08106371 7.89761929 -8.95180720
- 2.54342660 7.96028409 -6.54474308
- 5.07252078 5.52124015 -6.33373333
- 4.07568320 7.34366799 -3.64799765
- 2.23620331 10.22916102 -4.33429764
- 1.53689765 8.10585959 -1.35299192
- 3.69128366 5.41656595 -1.10692457
- 2.72468161 0.09732200 -9.22176100
- 2.49587041 2.89132936 -6.69291515
- 4.75287122 0.30931881 -6.71627558
- 3.78250229 0.17619015 -1.48203550
- 8.32236959 9.97286755 -9.55475471
- 7.06732359 9.83703578 -4.39267044
- 7.91374143 5.04988140 -9.27754196
- 7.28764178 2.82478725 -6.65104165
- 7.21885106 4.99889164 -3.92329921
- 6.52495093 2.96079555 -1.21547150
- 7.51278772 8.01067253 -6.93610721
- 9.60937634 7.68019132 -3.94365254
- 6.59353867 7.94313705 -1.59298531
- 10.12719321 6.98137309 -1.98458103
- 1.26809575 6.39821720 -7.13187722
- 11.46022711 6.56348439 -9.67266966
- 11.31171972 1.51463844 -7.19505165
- 8.09987009 4.02805753 -2.21415063
- 10.38678938 1.81045578 -2.34829732
- 10.77438935 0.91495304 -4.89955598
- 9.38536939 3.88539235-10.22616820
- 8.90288656 3.73971371 -7.32853480
- 1.90244683 1.92614368 -9.78537541
- 10.56567301 6.16964500 -4.48994542
- 3.45696431 3.76129073 -4.84867019
- 2.91579495 4.05924106 -2.23369552
- 5.49513646 1.44897670 -2.50673099
- 0.13857535 4.37310245 -0.14812022
- 4.39279472 4.43462691 -9.87578544
- 3.83180244 4.22275921 -7.57405714
- 6.14289468 1.31286587 -7.68671187
- 6.74060425 1.24528636-10.15235985
- 5.80653157 1.23798701 -5.21286448
- 3.74481813 6.68416592 -7.80590102
- 3.00236874 6.40546288 -5.25776925
- 3.95333302 9.03050987 -7.78159360
- 6.07490768 6.81237792 -7.39886540
- 1.10012587 8.86332747 -5.60176205
- 6.22998008 6.35840370 -9.83448432
- 3.64096024 8.91834952 -5.08670842
- 2.69436372 6.44253387 -2.62517747
- 2.21884169 6.94584384 -0.02793036
- 3.05562512 9.14313390 -2.43192463
- 5.14579505 6.61850294 -2.00794737
- 0.22241589 9.47976417 -0.59346986
- 0.83082519 8.81925733 -3.18911038
- 5.46538374 6.42375981 -4.61815112
- 4.42296024 9.69076536-10.15128809
- 11.41831362 9.09345249 -8.30097084
- 3.71625975 1.61175107 -8.21114627
- 3.21646820 1.11010465 -5.65827293
- 0.95704850 3.96527121 -5.40215348
- 3.01837863 1.22141172 -3.03139429
- 2.50079137 1.66385695 -0.60184796
- 10.55008021 4.20576457 -2.71856804
- 11.23677722 3.98269310 -7.72650834
- 7.75799640 8.74015970 -0.00630284
- 9.06405907 8.90623531 -8.06018053
- 8.54064054 1.27757770 -5.57043079
- 6.05339142 3.91896309 -5.67068456
- 8.64776235 4.07040244 -4.91686507
- 8.25146926 1.05520792 -3.10583496
- 7.58420288 1.12452211 -0.46763998
- 5.04465543 3.93043770 -0.45120113
- 5.79818112 3.67522484 -3.11783124
- 9.37678403 0.84273448 -8.25030554
- 6.55077643 3.80036580 -8.31078908
- 7.20202646 6.28982661 -0.23740083
- 5.59788487 9.42204620 -1.18549451
- 8.56958274 6.23473632 -7.94177771
- 8.01189045 6.18309331 -5.53700592
- 6.25852188 9.30204338 -6.20725204
- 6.64930621 8.99786866 -8.67070435
- 8.61642220 8.86598706 -5.30460325
- 7.92655664 6.57976009 -2.80961962
- 8.26866320 8.98956177 -2.55828313
- 5.76462177 8.59856753 -3.36304660
-
-
-
---------------------------------------------------------------------------------------------------------
-
-
- k-point 1 : 0.2500 0.2500 0.2500 plane waves: 27363
- k-point 2 : -0.2500-0.2500 0.2500 plane waves: 27363
- k-point 3 : -0.2500 0.2500 0.2500 plane waves: 27374
- k-point 4 : 0.2500-0.2500 0.2500 plane waves: 27374
-
- maximum and minimum number of plane-waves per node : 6889 6813
-
- maximum number of plane-waves: 27374
- maximum index in each direction:
- IXMAX= 18 IYMAX= 19 IZMAX= 18
- IXMIN= -18 IYMIN= -19 IZMIN= -18
-
-
- real space projection operators:
- total allocation : 49873.72 KBytes
- max/ min on nodes : 12473.44 12461.62
-
-
- parallel 3D FFT for wavefunctions:
- minimum data exchange during FFTs selected (reduces bandwidth)
- parallel 3D FFT for charge:
- minimum data exchange during FFTs selected (reduces bandwidth)
-
-
- total amount of memory used by VASP MPI-rank0 162804. kBytes
-=======================================================================
-
- base : 30000. kBytes
- nonlr-proj: 30253. kBytes
- fftplans : 41293. kBytes
- grid : 25778. kBytes
- one-center: 373. kBytes
- wavefun : 35107. kBytes
-
- INWAV: cpu time 0.0000: real time 0.0004
- Broyden mixing: mesh for mixing (old mesh)
- NGX = 37 NGY = 39 NGZ = 37
- (NGX =160 NGY =160 NGZ =160)
- gives a total of 53391 points
-
- initial charge density was supplied:
- charge density of overlapping atoms calculated
- number of electron 512.0000000 magnetization
- keeping initial charge density in first step
-
-
---------------------------------------------------------------------------------------------------------
-
-
- Maximum index for non-local projection operator 2225
- Maximum index for augmentation-charges 15777 (set IRDMAX)
-
-
---------------------------------------------------------------------------------------------------------
-
-
- First call to EWALD: gamma= 0.173
- Maximum number of real-space cells 3x 3x 3
- Maximum number of reciprocal cells 3x 3x 3
-
- FEWALD: cpu time 0.0053: real time 0.0053
-
-
---------------------------------------- Iteration 1( 1) ---------------------------------------
-
-
- POTLOK: cpu time 0.4235: real time 0.4268
- SETDIJ: cpu time 0.3537: real time 0.3869
- EDDAV: cpu time 16.0594: real time 16.2217
- DOS: cpu time 0.0010: real time 0.0010
- --------------------------------------------
- LOOP: cpu time 16.8376: real time 17.0364
-
- eigenvalue-minimisations : 2464
- total energy-change (2. order) : 0.1367982E+04 (-0.2723673E+05)
- number of electron 512.0000000 magnetization
- augmentation part 512.0000000 magnetization
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1957.98898647
- Ewald energy TEWEN = -24665.75652663
- -Hartree energ DENC = -7545.40278343
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 592.98352221
- PAW double counting = 25569.98736858 -25757.03612884
- entropy T*S EENTRO = -0.02238617
- eigenvalues EBANDS = 1115.61677700
- atomic energy EATOM = 30099.62314931
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = 1367.98197850 eV
-
- energy without entropy = 1368.00436467 energy(sigma->0) = 1367.99317159
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 2) ---------------------------------------
-
-
- EDDAV: cpu time 20.1750: real time 20.5136
- DOS: cpu time 0.0249: real time 0.0250
- --------------------------------------------
- LOOP: cpu time 20.1999: real time 20.5386
-
- eigenvalue-minimisations : 3040
- total energy-change (2. order) :-0.4107170E+04 (-0.3985199E+04)
- number of electron 512.0000000 magnetization
- augmentation part 512.0000000 magnetization
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1957.98898647
- Ewald energy TEWEN = -24665.75652663
- -Hartree energ DENC = -7545.40278343
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 592.98352221
- PAW double counting = 25569.98736858 -25757.03612884
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -2991.57516848
- atomic energy EATOM = 30099.62314931
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -2739.18758081 eV
-
- energy without entropy = -2739.18758081 energy(sigma->0) = -2739.18758081
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 3) ---------------------------------------
-
-
- EDDAV: cpu time 17.9508: real time 18.1319
- DOS: cpu time 0.0004: real time 0.0004
- --------------------------------------------
- LOOP: cpu time 17.9512: real time 18.1323
-
- eigenvalue-minimisations : 2880
- total energy-change (2. order) :-0.2921653E+03 (-0.2903742E+03)
- number of electron 512.0000000 magnetization
- augmentation part 512.0000000 magnetization
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1957.98898647
- Ewald energy TEWEN = -24665.75652663
- -Hartree energ DENC = -7545.40278343
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 592.98352221
- PAW double counting = 25569.98736858 -25757.03612884
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -3283.74044098
- atomic energy EATOM = 30099.62314931
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -3031.35285332 eV
-
- energy without entropy = -3031.35285332 energy(sigma->0) = -3031.35285332
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 4) ---------------------------------------
-
-
- EDDAV: cpu time 18.2021: real time 18.4801
- DOS: cpu time 0.0009: real time 0.0009
- --------------------------------------------
- LOOP: cpu time 18.2029: real time 18.4810
-
- eigenvalue-minimisations : 2968
- total energy-change (2. order) :-0.6552566E+01 (-0.6528248E+01)
- number of electron 512.0000000 magnetization
- augmentation part 512.0000000 magnetization
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1957.98898647
- Ewald energy TEWEN = -24665.75652663
- -Hartree energ DENC = -7545.40278343
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 592.98352221
- PAW double counting = 25569.98736858 -25757.03612884
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -3290.29300669
- atomic energy EATOM = 30099.62314931
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -3037.90541903 eV
-
- energy without entropy = -3037.90541903 energy(sigma->0) = -3037.90541903
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 5) ---------------------------------------
-
-
- EDDAV: cpu time 18.3166: real time 18.5362
- DOS: cpu time 0.0007: real time 0.0007
- CHARGE: cpu time 1.6597: real time 1.6761
- MIXING: cpu time 0.0082: real time 0.0082
- --------------------------------------------
- LOOP: cpu time 19.9852: real time 20.2212
-
- eigenvalue-minimisations : 2872
- total energy-change (2. order) :-0.1726818E+00 (-0.1723535E+00)
- number of electron 512.0000002 magnetization
- augmentation part 53.6019692 magnetization
-
- Broyden mixing:
- rms(total) = 0.15587E+02 rms(broyden)= 0.15587E+02
- rms(prec ) = 0.16847E+02
- weight for this iteration 100.00
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1957.98898647
- Ewald energy TEWEN = -24665.75652663
- -Hartree energ DENC = -7545.40278343
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 592.98352221
- PAW double counting = 25569.98736858 -25757.03612884
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -3290.46568846
- atomic energy EATOM = 30099.62314931
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -3038.07810079 eV
-
- energy without entropy = -3038.07810079 energy(sigma->0) = -3038.07810079
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 6) ---------------------------------------
-
-
- POTLOK: cpu time 0.4186: real time 0.4272
- SETDIJ: cpu time 0.3658: real time 0.3684
- EDDIAG: cpu time 3.3090: real time 3.3391
- RMM-DIIS: cpu time 19.4446: real time 19.6858
- ORTHCH: cpu time 0.1065: real time 0.1072
- DOS: cpu time 0.0031: real time 0.0032
- CHARGE: cpu time 1.6482: real time 1.6649
- MIXING: cpu time 0.0079: real time 0.0080
- --------------------------------------------
- LOOP: cpu time 25.3038: real time 25.6039
-
- eigenvalue-minimisations : 2514
- total energy-change (2. order) : 0.3010565E+03 (-0.5395306E+02)
- number of electron 512.0000002 magnetization
- augmentation part 47.8584060 magnetization
-
- Broyden mixing:
- rms(total) = 0.85807E+01 rms(broyden)= 0.85804E+01
- rms(prec ) = 0.87622E+01
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.7544
- 1.7544
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1957.98898647
- Ewald energy TEWEN = -24665.75652663
- -Hartree energ DENC = -8897.88534450
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 785.43674131
- PAW double counting = 36598.32101723 -36803.84188345
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -1810.90774454
- atomic energy EATOM = 30099.62314931
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -2737.02160481 eV
-
- energy without entropy = -2737.02160481 energy(sigma->0) = -2737.02160481
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 7) ---------------------------------------
-
-
- POTLOK: cpu time 0.4097: real time 0.4142
- SETDIJ: cpu time 0.3584: real time 0.3610
- EDDIAG: cpu time 3.2813: real time 3.3165
- RMM-DIIS: cpu time 21.2132: real time 21.4285
- ORTHCH: cpu time 0.1011: real time 0.1016
- DOS: cpu time 0.0027: real time 0.0027
- CHARGE: cpu time 1.5663: real time 1.7515
- MIXING: cpu time 0.0089: real time 0.0089
- --------------------------------------------
- LOOP: cpu time 26.9414: real time 27.3850
-
- eigenvalue-minimisations : 2779
- total energy-change (2. order) :-0.2467362E+02 (-0.2595849E+02)
- number of electron 512.0000002 magnetization
- augmentation part 44.3005693 magnetization
-
- Broyden mixing:
- rms(total) = 0.27650E+01 rms(broyden)= 0.27640E+01
- rms(prec ) = 0.30997E+01
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.6751
- 1.6751 1.6751
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1957.98898647
- Ewald energy TEWEN = -24665.75652663
- -Hartree energ DENC = -9323.11694113
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 805.73286176
- PAW double counting = 51364.95005734 -51579.02957694
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -1422.08723258
- atomic energy EATOM = 30099.62314931
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -2761.69522241 eV
-
- energy without entropy = -2761.69522241 energy(sigma->0) = -2761.69522241
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 8) ---------------------------------------
-
-
- POTLOK: cpu time 0.5745: real time 0.5803
- SETDIJ: cpu time 0.3782: real time 0.3809
- EDDIAG: cpu time 3.2791: real time 3.3135
- RMM-DIIS: cpu time 20.2863: real time 20.4853
- ORTHCH: cpu time 0.0998: real time 0.1005
- DOS: cpu time 0.0025: real time 0.0025
- CHARGE: cpu time 1.6533: real time 1.6688
- MIXING: cpu time 0.0070: real time 0.0071
- --------------------------------------------
- LOOP: cpu time 26.2809: real time 26.5391
-
- eigenvalue-minimisations : 2645
- total energy-change (2. order) : 0.2515737E+01 (-0.1134339E+02)
- number of electron 512.0000002 magnetization
- augmentation part 47.1661299 magnetization
-
- Broyden mixing:
- rms(total) = 0.14791E+01 rms(broyden)= 0.14786E+01
- rms(prec ) = 0.17276E+01
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.4635
- 2.1914 1.0996 1.0996
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1957.98898647
- Ewald energy TEWEN = -24665.75652663
- -Hartree energ DENC = -8769.13137550
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 755.12125378
- PAW double counting = 54450.95078808 -54662.04651474
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -1925.92924619
- atomic energy EATOM = 30099.62314931
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -2759.17948542 eV
-
- energy without entropy = -2759.17948542 energy(sigma->0) = -2759.17948542
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 9) ---------------------------------------
-
-
- POTLOK: cpu time 0.4127: real time 0.4211
- SETDIJ: cpu time 0.3662: real time 0.3688
- EDDIAG: cpu time 3.3061: real time 3.3360
- RMM-DIIS: cpu time 21.4238: real time 21.7416
- ORTHCH: cpu time 0.1037: real time 0.1044
- DOS: cpu time 0.0005: real time 0.0005
- CHARGE: cpu time 1.6366: real time 1.6541
- MIXING: cpu time 0.0073: real time 0.0074
- --------------------------------------------
- LOOP: cpu time 27.2568: real time 27.6338
-
- eigenvalue-minimisations : 2879
- total energy-change (2. order) : 0.3829458E+01 (-0.9281334E+00)
- number of electron 512.0000002 magnetization
- augmentation part 46.6526570 magnetization
-
- Broyden mixing:
- rms(total) = 0.38380E+00 rms(broyden)= 0.38380E+00
- rms(prec ) = 0.46844E+00
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.4992
- 2.4005 1.0258 1.2852 1.2852
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1957.98898647
- Ewald energy TEWEN = -24665.75652663
- -Hartree energ DENC = -8987.61887355
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 790.97929009
- PAW double counting = 58038.44282685 -58253.55874273
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -1735.45013738
- atomic energy EATOM = 30099.62314931
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -2755.35002758 eV
-
- energy without entropy = -2755.35002758 energy(sigma->0) = -2755.35002758
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 10) ---------------------------------------
-
-
- POTLOK: cpu time 0.4102: real time 0.4146
- SETDIJ: cpu time 0.3631: real time 0.3662
- EDDIAG: cpu time 3.2760: real time 3.3101
- RMM-DIIS: cpu time 21.4564: real time 21.6867
- ORTHCH: cpu time 0.0955: real time 0.0962
- DOS: cpu time 0.0023: real time 0.0023
- CHARGE: cpu time 1.6263: real time 1.6434
- MIXING: cpu time 0.0075: real time 0.0075
- --------------------------------------------
- LOOP: cpu time 27.2373: real time 27.5270
-
- eigenvalue-minimisations : 2884
- total energy-change (2. order) :-0.4545210E+00 (-0.1079998E+01)
- number of electron 512.0000002 magnetization
- augmentation part 45.8041316 magnetization
-
- Broyden mixing:
- rms(total) = 0.43121E+00 rms(broyden)= 0.43096E+00
- rms(prec ) = 0.52794E+00
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.5390
- 2.6317 2.0024 1.0322 1.0143 1.0143
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1957.98898647
- Ewald energy TEWEN = -24665.75652663
- -Hartree energ DENC = -9099.66076799
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 796.67465656
- PAW double counting = 58968.07299783 -59185.48856551
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -1627.25847861
- atomic energy EATOM = 30099.62314931
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -2755.80454857 eV
-
- energy without entropy = -2755.80454857 energy(sigma->0) = -2755.80454857
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 11) ---------------------------------------
-
-
- POTLOK: cpu time 0.4100: real time 0.4126
- SETDIJ: cpu time 0.3648: real time 0.3682
- EDDIAG: cpu time 3.2751: real time 3.3098
- RMM-DIIS: cpu time 21.3377: real time 21.5585
- ORTHCH: cpu time 0.0971: real time 0.0979
- DOS: cpu time 0.0005: real time 0.0005
- CHARGE: cpu time 1.6808: real time 1.6992
- MIXING: cpu time 0.0079: real time 0.0079
- --------------------------------------------
- LOOP: cpu time 27.1739: real time 27.4546
-
- eigenvalue-minimisations : 2866
- total energy-change (2. order) : 0.3915144E+00 (-0.1827567E+00)
- number of electron 512.0000002 magnetization
- augmentation part 46.0585328 magnetization
-
- Broyden mixing:
- rms(total) = 0.12749E+00 rms(broyden)= 0.12747E+00
- rms(prec ) = 0.14417E+00
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.6036
- 2.7427 2.6247 1.1665 1.0943 0.9968 0.9968
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1957.98898647
- Ewald energy TEWEN = -24665.75652663
- -Hartree energ DENC = -9028.31999313
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 787.40846685
- PAW double counting = 58913.33096832 -59130.67174805
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -1689.01633730
- atomic energy EATOM = 30099.62314931
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -2755.41303415 eV
-
- energy without entropy = -2755.41303415 energy(sigma->0) = -2755.41303415
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 12) ---------------------------------------
-
-
- POTLOK: cpu time 0.4133: real time 0.4198
- SETDIJ: cpu time 0.3646: real time 0.3670
- EDDIAG: cpu time 3.2778: real time 3.3070
- RMM-DIIS: cpu time 21.9102: real time 22.1068
- ORTHCH: cpu time 0.0941: real time 0.0948
- DOS: cpu time 0.0041: real time 0.0041
- CHARGE: cpu time 1.6720: real time 1.6875
- MIXING: cpu time 0.0068: real time 0.0069
- --------------------------------------------
- LOOP: cpu time 27.7430: real time 27.9939
-
- eigenvalue-minimisations : 2978
- total energy-change (2. order) :-0.8611452E-02 (-0.4280425E-01)
- number of electron 512.0000002 magnetization
- augmentation part 46.1552143 magnetization
-
- Broyden mixing:
- rms(total) = 0.56278E-01 rms(broyden)= 0.56225E-01
- rms(prec ) = 0.58622E-01
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.7467
- 3.8617 2.5105 1.9373 0.9867 0.9867 1.0375 0.9063
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1957.98898647
- Ewald energy TEWEN = -24665.75652663
- -Hartree energ DENC = -9016.41644857
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 787.96759057
- PAW double counting = 58785.89799504 -59003.30399755
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -1701.42239424
- atomic energy EATOM = 30099.62314931
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -2755.42164561 eV
-
- energy without entropy = -2755.42164561 energy(sigma->0) = -2755.42164561
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 13) ---------------------------------------
-
-
- POTLOK: cpu time 0.4109: real time 0.4151
- SETDIJ: cpu time 0.3609: real time 0.3637
- EDDIAG: cpu time 3.2832: real time 3.3128
- RMM-DIIS: cpu time 23.3465: real time 23.5598
- ORTHCH: cpu time 0.0966: real time 0.0973
- DOS: cpu time 0.0007: real time 0.0007
- CHARGE: cpu time 1.6359: real time 1.6517
- MIXING: cpu time 0.0079: real time 0.0080
- --------------------------------------------
- LOOP: cpu time 29.1427: real time 29.4091
-
- eigenvalue-minimisations : 3238
- total energy-change (2. order) :-0.6692038E-02 (-0.7984662E-02)
- number of electron 512.0000002 magnetization
- augmentation part 46.1577758 magnetization
-
- Broyden mixing:
- rms(total) = 0.50062E-01 rms(broyden)= 0.50057E-01
- rms(prec ) = 0.53175E-01
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.7309
- 4.3708 2.4270 2.1325 0.9734 0.9734 1.1097 0.9301 0.9301
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1957.98898647
- Ewald energy TEWEN = -24665.75652663
- -Hartree energ DENC = -9018.34149267
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 788.64622749
- PAW double counting = 58930.30054124 -59147.65218838
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -1700.23703448
- atomic energy EATOM = 30099.62314931
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -2755.42833764 eV
-
- energy without entropy = -2755.42833764 energy(sigma->0) = -2755.42833764
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 14) ---------------------------------------
-
-
- POTLOK: cpu time 0.4100: real time 0.4124
- SETDIJ: cpu time 0.3623: real time 0.3647
- EDDIAG: cpu time 3.2689: real time 3.2997
- RMM-DIIS: cpu time 22.1505: real time 22.4718
- ORTHCH: cpu time 0.0987: real time 0.0994
- DOS: cpu time 0.0003: real time 0.0003
- CHARGE: cpu time 1.6405: real time 1.6560
- MIXING: cpu time 0.0074: real time 0.0075
- --------------------------------------------
- LOOP: cpu time 27.9387: real time 28.3117
-
- eigenvalue-minimisations : 3004
- total energy-change (2. order) :-0.3168388E-02 (-0.2126612E-02)
- number of electron 512.0000002 magnetization
- augmentation part 46.1784040 magnetization
-
- Broyden mixing:
- rms(total) = 0.52379E-01 rms(broyden)= 0.52376E-01
- rms(prec ) = 0.61217E-01
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.7694
- 5.0425 2.4270 2.4270 1.0170 1.0170 0.9810 0.9810 1.0161 1.0161
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1957.98898647
- Ewald energy TEWEN = -24665.75652663
- -Hartree energ DENC = -9015.73526581
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 788.55715954
- PAW double counting = 59029.62506761 -59246.90989431
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -1702.82418221
- atomic energy EATOM = 30099.62314931
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -2755.43150603 eV
-
- energy without entropy = -2755.43150603 energy(sigma->0) = -2755.43150603
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 15) ---------------------------------------
-
-
- POTLOK: cpu time 0.4069: real time 0.4143
- SETDIJ: cpu time 0.3644: real time 0.3670
- EDDIAG: cpu time 3.4889: real time 3.5641
- RMM-DIIS: cpu time 21.9112: real time 22.3164
- ORTHCH: cpu time 0.0957: real time 0.0964
- DOS: cpu time 0.0004: real time 0.0665
- CHARGE: cpu time 1.6823: real time 1.6995
- MIXING: cpu time 0.0078: real time 0.0078
- --------------------------------------------
- LOOP: cpu time 27.9576: real time 28.5319
-
- eigenvalue-minimisations : 2948
- total energy-change (2. order) : 0.2727759E-02 (-0.6141372E-03)
- number of electron 512.0000002 magnetization
- augmentation part 46.1639398 magnetization
-
- Broyden mixing:
- rms(total) = 0.25235E-01 rms(broyden)= 0.25234E-01
- rms(prec ) = 0.31275E-01
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.6875
- 4.0477 2.6803 2.0628 2.0628 0.9964 0.9964 1.0514 0.9430 1.0169 1.0169
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1957.98898647
- Ewald energy TEWEN = -24665.75652663
- -Hartree energ DENC = -9019.38574590
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 788.97575230
- PAW double counting = 59136.73620313 -59353.98521553
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -1699.62538142
- atomic energy EATOM = 30099.62314931
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -2755.42877827 eV
-
- energy without entropy = -2755.42877827 energy(sigma->0) = -2755.42877827
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 16) ---------------------------------------
-
-
- POTLOK: cpu time 0.4081: real time 0.4136
- SETDIJ: cpu time 0.3628: real time 0.3661
- EDDIAG: cpu time 3.2970: real time 3.3296
- RMM-DIIS: cpu time 21.8434: real time 22.1799
- ORTHCH: cpu time 0.0946: real time 0.0953
- DOS: cpu time 0.0008: real time 0.0008
- CHARGE: cpu time 1.6649: real time 1.6815
- MIXING: cpu time 0.0078: real time 0.0079
- --------------------------------------------
- LOOP: cpu time 27.6794: real time 28.0748
-
- eigenvalue-minimisations : 2947
- total energy-change (2. order) : 0.5837641E-03 (-0.8020765E-03)
- number of electron 512.0000002 magnetization
- augmentation part 46.1420489 magnetization
-
- Broyden mixing:
- rms(total) = 0.12220E-01 rms(broyden)= 0.12214E-01
- rms(prec ) = 0.12580E-01
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.5313
- 3.9764 2.6755 2.0568 2.0568 0.9967 0.9967 1.0541 0.9425 1.0151 1.0151
- 0.0582
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1957.98898647
- Ewald energy TEWEN = -24665.75652663
- -Hartree energ DENC = -9022.11417397
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 789.08363071
- PAW double counting = 59127.95202031 -59345.23341684
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -1696.97186386
- atomic energy EATOM = 30099.62314931
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -2755.42819451 eV
-
- energy without entropy = -2755.42819451 energy(sigma->0) = -2755.42819451
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 17) ---------------------------------------
-
-
- POTLOK: cpu time 0.4091: real time 0.4116
- SETDIJ: cpu time 0.3656: real time 0.3683
- EDDIAG: cpu time 3.2902: real time 3.3224
- RMM-DIIS: cpu time 22.5907: real time 22.8621
- ORTHCH: cpu time 0.0947: real time 0.0953
- DOS: cpu time 0.0011: real time 0.0011
- CHARGE: cpu time 1.6400: real time 1.6552
- MIXING: cpu time 0.0079: real time 0.0080
- --------------------------------------------
- LOOP: cpu time 28.3992: real time 28.7241
-
- eigenvalue-minimisations : 3074
- total energy-change (2. order) :-0.1228343E-03 (-0.1861092E-03)
- number of electron 512.0000002 magnetization
- augmentation part 46.1353917 magnetization
-
- Broyden mixing:
- rms(total) = 0.12955E-01 rms(broyden)= 0.12954E-01
- rms(prec ) = 0.13004E-01
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.4605
- 3.8481 2.6709 2.0973 2.0973 0.9951 0.9951 1.0080 0.9607 1.0175 1.0175
- 0.4975 0.3215
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1957.98898647
- Ewald energy TEWEN = -24665.75652663
- -Hartree energ DENC = -9022.32744545
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 788.97334872
- PAW double counting = 59140.00231383 -59357.28602438
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -1696.64611920
- atomic energy EATOM = 30099.62314931
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -2755.42831734 eV
-
- energy without entropy = -2755.42831734 energy(sigma->0) = -2755.42831734
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 18) ---------------------------------------
-
-
- POTLOK: cpu time 0.4108: real time 0.4195
- SETDIJ: cpu time 0.3593: real time 0.3620
- EDDIAG: cpu time 3.2793: real time 3.3110
- RMM-DIIS: cpu time 16.0500: real time 16.1979
- ORTHCH: cpu time 0.0946: real time 0.0953
- DOS: cpu time 0.0006: real time 0.0006
- --------------------------------------------
- LOOP: cpu time 20.1945: real time 20.3863
-
- eigenvalue-minimisations : 1878
- total energy-change (2. order) :-0.1571118E-04 (-0.1503376E-04)
- number of electron 512.0000002 magnetization
- augmentation part 46.1353917 magnetization
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1957.98898647
- Ewald energy TEWEN = -24665.75652663
- -Hartree energ DENC = -9022.36075877
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 788.95286448
- PAW double counting = 59138.14420345 -59355.42686494
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -1696.59338642
- atomic energy EATOM = 30099.62314931
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -2755.42833306 eV
-
- energy without entropy = -2755.42833306 energy(sigma->0) = -2755.42833306
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
- average (electrostatic) potential at core
- the test charge radii are 1.2481 0.7215
- (the norm of the test charge is 1.0000)
- 1 -39.9273 2 -40.4475 3 -39.2598 4 -40.3466 5 -40.3858
- 6 -39.9043 7 -40.1270 8 -39.4411 9 -39.2770 10 -40.0627
- 11 -40.1542 12 -40.3945 13 -39.5630 14 -39.7215 15 -40.3640
- 16 -39.3467 17 -39.7865 18 -39.5389 19 -39.7271 20 -40.6842
- 21 -40.7319 22 -39.8640 23 -39.2233 24 -39.2230 25 -40.7078
- 26 -40.3236 27 -40.3043 28 -40.2362 29 -40.2412 30 -40.1985
- 31 -39.3190 32 -38.6261 33 -72.7186 34 -74.0928 35 -73.9420
- 36 -74.9214 37 -74.7842 38 -73.5525 39 -74.3932 40 -74.7877
- 41 -74.4168 42 -74.3730 43 -74.0870 44 -73.6188 45 -74.3454
- 46 -72.2955 47 -74.6124 48 -74.1065 49 -73.7563 50 -73.4730
- 51 -72.9320 52 -73.7992 53 -73.8866 54 -73.1569 55 -75.0423
- 56 -74.4468 57 -73.9514 58 -72.8547 59 -74.2020 60 -74.4070
- 61 -74.3029 62 -74.9353 63 -73.5257 64 -74.1739 65 -73.0576
- 66 -73.9203 67 -74.1637 68 -73.5555 69 -74.3714 70 -74.8400
- 71 -74.4368 72 -74.1297 73 -73.9907 74 -73.9906 75 -75.0546
- 76 -73.4143 77 -74.8905 78 -74.2094 79 -74.6875 80 -74.7191
- 81 -73.5551 82 -73.6911 83 -74.6657 84 -73.5311 85 -74.5183
- 86 -73.8517 87 -73.9787 88 -73.2463 89 -75.2530 90 -73.3075
- 91 -74.5525 92 -73.7218 93 -75.1565 94 -73.8153 95 -72.9611
- 96 -73.1383
-
-
-
- E-fermi : 4.2069 XC(G=0): -12.0272 alpha+bet :-12.5908
-
- Fermi energy: 4.2069209825
-
- k-point 1 : 0.2500 0.2500 0.2500
- band No. band energies occupation
- 1 -16.4925 2.00000
- 2 -16.2386 2.00000
- 3 -16.1058 2.00000
- 4 -15.9800 2.00000
- 5 -15.9395 2.00000
- 6 -15.8720 2.00000
- 7 -15.8380 2.00000
- 8 -15.7169 2.00000
- 9 -15.6423 2.00000
- 10 -15.6318 2.00000
- 11 -15.5250 2.00000
- 12 -15.4542 2.00000
- 13 -15.3835 2.00000
- 14 -15.3260 2.00000
- 15 -15.2460 2.00000
- 16 -15.2198 2.00000
- 17 -15.1903 2.00000
- 18 -15.1643 2.00000
- 19 -15.1178 2.00000
- 20 -15.0485 2.00000
- 21 -15.0292 2.00000
- 22 -14.9986 2.00000
- 23 -14.9826 2.00000
- 24 -14.9409 2.00000
- 25 -14.8999 2.00000
- 26 -14.8591 2.00000
- 27 -14.8317 2.00000
- 28 -14.7993 2.00000
- 29 -14.7527 2.00000
- 30 -14.7230 2.00000
- 31 -14.6705 2.00000
- 32 -14.6318 2.00000
- 33 -14.6041 2.00000
- 34 -14.5871 2.00000
- 35 -14.5502 2.00000
- 36 -14.5171 2.00000
- 37 -14.4459 2.00000
- 38 -14.4313 2.00000
- 39 -14.3950 2.00000
- 40 -14.3720 2.00000
- 41 -14.3223 2.00000
- 42 -14.2716 2.00000
- 43 -14.2440 2.00000
- 44 -14.1923 2.00000
- 45 -14.1378 2.00000
- 46 -14.0834 2.00000
- 47 -14.0667 2.00000
- 48 -14.0086 2.00000
- 49 -13.9746 2.00000
- 50 -13.9507 2.00000
- 51 -13.8697 2.00000
- 52 -13.8371 2.00000
- 53 -13.7995 2.00000
- 54 -13.7711 2.00000
- 55 -13.7316 2.00000
- 56 -13.6570 2.00000
- 57 -13.5669 2.00000
- 58 -13.4974 2.00000
- 59 -13.4436 2.00000
- 60 -13.2709 2.00000
- 61 -13.2525 2.00000
- 62 -13.1855 2.00000
- 63 -13.0298 2.00000
- 64 -12.5553 2.00000
- 65 -2.8625 2.00000
- 66 -2.7543 2.00000
- 67 -2.6267 2.00000
- 68 -2.5612 2.00000
- 69 -2.4333 2.00000
- 70 -2.3719 2.00000
- 71 -2.3177 2.00000
- 72 -2.2700 2.00000
- 73 -2.2278 2.00000
- 74 -2.1725 2.00000
- 75 -2.1109 2.00000
- 76 -2.0903 2.00000
- 77 -2.0303 2.00000
- 78 -1.9927 2.00000
- 79 -1.9496 2.00000
- 80 -1.9194 2.00000
- 81 -1.8840 2.00000
- 82 -1.8435 2.00000
- 83 -1.8172 2.00000
- 84 -1.7817 2.00000
- 85 -1.7583 2.00000
- 86 -1.7202 2.00000
- 87 -1.6754 2.00000
- 88 -1.6685 2.00000
- 89 -1.6403 2.00000
- 90 -1.6049 2.00000
- 91 -1.5924 2.00000
- 92 -1.5750 2.00000
- 93 -1.5320 2.00000
- 94 -1.5091 2.00000
- 95 -1.4846 2.00000
- 96 -1.4486 2.00000
- 97 -1.4301 2.00000
- 98 -1.4068 2.00000
- 99 -1.3816 2.00000
- 100 -1.3612 2.00000
- 101 -1.3128 2.00000
- 102 -1.2953 2.00000
- 103 -1.2544 2.00000
- 104 -1.2293 2.00000
- 105 -1.1813 2.00000
- 106 -1.1462 2.00000
- 107 -1.1244 2.00000
- 108 -1.0911 2.00000
- 109 -1.0609 2.00000
- 110 -1.0275 2.00000
- 111 -0.9933 2.00000
- 112 -0.9746 2.00000
- 113 -0.9453 2.00000
- 114 -0.9261 2.00000
- 115 -0.9172 2.00000
- 116 -0.8722 2.00000
- 117 -0.8527 2.00000
- 118 -0.8277 2.00000
- 119 -0.8072 2.00000
- 120 -0.7688 2.00000
- 121 -0.7286 2.00000
- 122 -0.6940 2.00000
- 123 -0.6568 2.00000
- 124 -0.6464 2.00000
- 125 -0.6044 2.00000
- 126 -0.5711 2.00000
- 127 -0.5490 2.00000
- 128 -0.5044 2.00000
- 129 -0.4831 2.00000
- 130 -0.4607 2.00000
- 131 -0.4244 2.00000
- 132 -0.3984 2.00000
- 133 -0.3586 2.00000
- 134 -0.3184 2.00000
- 135 -0.3103 2.00000
- 136 -0.2728 2.00000
- 137 -0.1874 2.00000
- 138 -0.1758 2.00000
- 139 -0.1489 2.00000
- 140 -0.1267 2.00000
- 141 -0.0968 2.00000
- 142 -0.0714 2.00000
- 143 -0.0561 2.00000
- 144 -0.0389 2.00000
- 145 0.0008 2.00000
- 146 0.0379 2.00000
- 147 0.0529 2.00000
- 148 0.1257 2.00000
- 149 0.1424 2.00000
- 150 0.1648 2.00000
- 151 0.2071 2.00000
- 152 0.2322 2.00000
- 153 0.2979 2.00000
- 154 0.3256 2.00000
- 155 0.3490 2.00000
- 156 0.3808 2.00000
- 157 0.4083 2.00000
- 158 0.4560 2.00000
- 159 0.4711 2.00000
- 160 0.4981 2.00000
- 161 0.5206 2.00000
- 162 0.5561 2.00000
- 163 0.5722 2.00000
- 164 0.6069 2.00000
- 165 0.6194 2.00000
- 166 0.6562 2.00000
- 167 0.6732 2.00000
- 168 0.6918 2.00000
- 169 0.7319 2.00000
- 170 0.7540 2.00000
- 171 0.7999 2.00000
- 172 0.8384 2.00000
- 173 0.8620 2.00000
- 174 0.8819 2.00000
- 175 0.9359 2.00000
- 176 0.9616 2.00000
- 177 0.9809 2.00000
- 178 1.0034 2.00000
- 179 1.0417 2.00000
- 180 1.0622 2.00000
- 181 1.1025 2.00000
- 182 1.1159 2.00000
- 183 1.1426 2.00000
- 184 1.1597 2.00000
- 185 1.1852 2.00000
- 186 1.2270 2.00000
- 187 1.2470 2.00000
- 188 1.2940 2.00000
- 189 1.3433 2.00000
- 190 1.3462 2.00000
- 191 1.3842 2.00000
- 192 1.4110 2.00000
- 193 1.4276 2.00000
- 194 1.4479 2.00000
- 195 1.5098 2.00000
- 196 1.5339 2.00000
- 197 1.5473 2.00000
- 198 1.5747 2.00000
- 199 1.6058 2.00000
- 200 1.6370 2.00000
- 201 1.6550 2.00000
- 202 1.6845 2.00000
- 203 1.7233 2.00000
- 204 1.7464 2.00000
- 205 1.7587 2.00000
- 206 1.7962 2.00000
- 207 1.8070 2.00000
- 208 1.8327 2.00000
- 209 1.8769 2.00000
- 210 1.8972 2.00000
- 211 1.9274 2.00000
- 212 1.9388 2.00000
- 213 1.9790 2.00000
- 214 1.9915 2.00000
- 215 2.0103 2.00000
- 216 2.0566 2.00000
- 217 2.0929 2.00000
- 218 2.1285 2.00000
- 219 2.1468 2.00000
- 220 2.1749 2.00000
- 221 2.1958 2.00000
- 222 2.2146 2.00000
- 223 2.2294 2.00000
- 224 2.2356 2.00000
- 225 2.2910 2.00000
- 226 2.3214 2.00000
- 227 2.3611 2.00000
- 228 2.3855 2.00000
- 229 2.4131 2.00000
- 230 2.4241 2.00000
- 231 2.4539 2.00000
- 232 2.5011 2.00000
- 233 2.5402 2.00000
- 234 2.5591 2.00000
- 235 2.5875 2.00000
- 236 2.6282 2.00000
- 237 2.6565 2.00000
- 238 2.6888 2.00000
- 239 2.7068 2.00000
- 240 2.7466 2.00000
- 241 2.7942 2.00000
- 242 2.8107 2.00000
- 243 2.8620 2.00000
- 244 2.8868 2.00000
- 245 2.9498 2.00000
- 246 2.9824 2.00000
- 247 3.0299 2.00000
- 248 3.0965 2.00000
- 249 3.2079 2.00000
- 250 3.2958 2.00000
- 251 3.3118 2.00000
- 252 3.4342 2.00000
- 253 3.5305 2.00000
- 254 3.5798 2.00000
- 255 3.7016 2.00000
- 256 3.8990 2.00000
- 257 7.3753 0.00000
- 258 7.4864 0.00000
- 259 7.6789 0.00000
- 260 7.8482 0.00000
- 261 7.9341 0.00000
- 262 8.0374 0.00000
- 263 8.0638 0.00000
- 264 8.1804 0.00000
- 265 8.2636 0.00000
- 266 8.3115 0.00000
- 267 8.3381 0.00000
- 268 8.4471 0.00000
- 269 8.5372 0.00000
- 270 8.5628 0.00000
- 271 8.6075 0.00000
- 272 8.6622 0.00000
- 273 8.6793 0.00000
- 274 8.7126 0.00000
- 275 8.7580 0.00000
- 276 8.7987 0.00000
- 277 8.8342 0.00000
- 278 8.8728 0.00000
- 279 8.9147 0.00000
- 280 8.9623 0.00000
- 281 8.9873 0.00000
- 282 9.0398 0.00000
- 283 9.0517 0.00000
- 284 9.0983 0.00000
- 285 9.1311 0.00000
- 286 9.1766 0.00000
- 287 9.2229 0.00000
- 288 9.2445 0.00000
- 289 9.2858 0.00000
- 290 9.3293 0.00000
- 291 9.3448 0.00000
- 292 9.3756 0.00000
- 293 9.4054 0.00000
- 294 9.4526 0.00000
- 295 9.5067 0.00000
- 296 9.5544 0.00000
- 297 9.6070 0.00000
- 298 9.6177 0.00000
- 299 9.6887 0.00000
- 300 9.7527 0.00000
- 301 9.7930 0.00000
- 302 9.8153 0.00000
- 303 9.8573 0.00000
- 304 9.9350 0.00000
- 305 10.0051 0.00000
- 306 10.0628 0.00000
- 307 10.0926 0.00000
- 308 10.1646 0.00000
-
- k-point 2 : -0.2500 -0.2500 0.2500
- band No. band energies occupation
- 1 -16.4904 2.00000
- 2 -16.2430 2.00000
- 3 -16.1094 2.00000
- 4 -15.9763 2.00000
- 5 -15.9432 2.00000
- 6 -15.8662 2.00000
- 7 -15.8197 2.00000
- 8 -15.7292 2.00000
- 9 -15.6583 2.00000
- 10 -15.6061 2.00000
- 11 -15.5522 2.00000
- 12 -15.4613 2.00000
- 13 -15.3688 2.00000
- 14 -15.2990 2.00000
- 15 -15.2765 2.00000
- 16 -15.2349 2.00000
- 17 -15.1937 2.00000
- 18 -15.1515 2.00000
- 19 -15.1032 2.00000
- 20 -15.0437 2.00000
- 21 -15.0270 2.00000
- 22 -15.0041 2.00000
- 23 -14.9741 2.00000
- 24 -14.9400 2.00000
- 25 -14.9094 2.00000
- 26 -14.8495 2.00000
- 27 -14.8364 2.00000
- 28 -14.7957 2.00000
- 29 -14.7443 2.00000
- 30 -14.7197 2.00000
- 31 -14.7103 2.00000
- 32 -14.6343 2.00000
- 33 -14.5986 2.00000
- 34 -14.5878 2.00000
- 35 -14.5394 2.00000
- 36 -14.5131 2.00000
- 37 -14.4419 2.00000
- 38 -14.4273 2.00000
- 39 -14.4047 2.00000
- 40 -14.3730 2.00000
- 41 -14.3182 2.00000
- 42 -14.2799 2.00000
- 43 -14.2433 2.00000
- 44 -14.1930 2.00000
- 45 -14.1314 2.00000
- 46 -14.0746 2.00000
- 47 -14.0498 2.00000
- 48 -14.0185 2.00000
- 49 -13.9912 2.00000
- 50 -13.9525 2.00000
- 51 -13.8690 2.00000
- 52 -13.8398 2.00000
- 53 -13.7934 2.00000
- 54 -13.7774 2.00000
- 55 -13.7279 2.00000
- 56 -13.6556 2.00000
- 57 -13.5665 2.00000
- 58 -13.4961 2.00000
- 59 -13.4444 2.00000
- 60 -13.2719 2.00000
- 61 -13.2530 2.00000
- 62 -13.1849 2.00000
- 63 -13.0299 2.00000
- 64 -12.5553 2.00000
- 65 -2.8566 2.00000
- 66 -2.7588 2.00000
- 67 -2.5960 2.00000
- 68 -2.5417 2.00000
- 69 -2.4509 2.00000
- 70 -2.3834 2.00000
- 71 -2.3483 2.00000
- 72 -2.2829 2.00000
- 73 -2.2248 2.00000
- 74 -2.1491 2.00000
- 75 -2.1215 2.00000
- 76 -2.1030 2.00000
- 77 -2.0413 2.00000
- 78 -1.9909 2.00000
- 79 -1.9822 2.00000
- 80 -1.9190 2.00000
- 81 -1.8980 2.00000
- 82 -1.8452 2.00000
- 83 -1.8110 2.00000
- 84 -1.7710 2.00000
- 85 -1.7604 2.00000
- 86 -1.7199 2.00000
- 87 -1.6879 2.00000
- 88 -1.6673 2.00000
- 89 -1.6142 2.00000
- 90 -1.6065 2.00000
- 91 -1.5817 2.00000
- 92 -1.5556 2.00000
- 93 -1.5097 2.00000
- 94 -1.4869 2.00000
- 95 -1.4665 2.00000
- 96 -1.4299 2.00000
- 97 -1.4203 2.00000
- 98 -1.3791 2.00000
- 99 -1.3662 2.00000
- 100 -1.3435 2.00000
- 101 -1.3119 2.00000
- 102 -1.2769 2.00000
- 103 -1.2377 2.00000
- 104 -1.2048 2.00000
- 105 -1.1905 2.00000
- 106 -1.1762 2.00000
- 107 -1.1447 2.00000
- 108 -1.1128 2.00000
- 109 -1.0972 2.00000
- 110 -1.0507 2.00000
- 111 -1.0352 2.00000
- 112 -1.0154 2.00000
- 113 -0.9757 2.00000
- 114 -0.9465 2.00000
- 115 -0.9354 2.00000
- 116 -0.8889 2.00000
- 117 -0.8495 2.00000
- 118 -0.8249 2.00000
- 119 -0.7865 2.00000
- 120 -0.7560 2.00000
- 121 -0.7305 2.00000
- 122 -0.7064 2.00000
- 123 -0.6725 2.00000
- 124 -0.6506 2.00000
- 125 -0.6108 2.00000
- 126 -0.5871 2.00000
- 127 -0.5461 2.00000
- 128 -0.5021 2.00000
- 129 -0.4817 2.00000
- 130 -0.4467 2.00000
- 131 -0.3900 2.00000
- 132 -0.3701 2.00000
- 133 -0.3406 2.00000
- 134 -0.3326 2.00000
- 135 -0.2801 2.00000
- 136 -0.2500 2.00000
- 137 -0.2156 2.00000
- 138 -0.1732 2.00000
- 139 -0.1575 2.00000
- 140 -0.1271 2.00000
- 141 -0.1071 2.00000
- 142 -0.0804 2.00000
- 143 -0.0358 2.00000
- 144 -0.0121 2.00000
- 145 0.0100 2.00000
- 146 0.0338 2.00000
- 147 0.0992 2.00000
- 148 0.1127 2.00000
- 149 0.1582 2.00000
- 150 0.1742 2.00000
- 151 0.1951 2.00000
- 152 0.2384 2.00000
- 153 0.2807 2.00000
- 154 0.2919 2.00000
- 155 0.3482 2.00000
- 156 0.3669 2.00000
- 157 0.3906 2.00000
- 158 0.4440 2.00000
- 159 0.4779 2.00000
- 160 0.5100 2.00000
- 161 0.5255 2.00000
- 162 0.5497 2.00000
- 163 0.5680 2.00000
- 164 0.5903 2.00000
- 165 0.6345 2.00000
- 166 0.6569 2.00000
- 167 0.7041 2.00000
- 168 0.7211 2.00000
- 169 0.7398 2.00000
- 170 0.7537 2.00000
- 171 0.7936 2.00000
- 172 0.8361 2.00000
- 173 0.8569 2.00000
- 174 0.8934 2.00000
- 175 0.9050 2.00000
- 176 0.9427 2.00000
- 177 0.9835 2.00000
- 178 1.0167 2.00000
- 179 1.0453 2.00000
- 180 1.0725 2.00000
- 181 1.0951 2.00000
- 182 1.1100 2.00000
- 183 1.1415 2.00000
- 184 1.1715 2.00000
- 185 1.2152 2.00000
- 186 1.2300 2.00000
- 187 1.2522 2.00000
- 188 1.3070 2.00000
- 189 1.3289 2.00000
- 190 1.3658 2.00000
- 191 1.3885 2.00000
- 192 1.4170 2.00000
- 193 1.4437 2.00000
- 194 1.4785 2.00000
- 195 1.5070 2.00000
- 196 1.5190 2.00000
- 197 1.5679 2.00000
- 198 1.5766 2.00000
- 199 1.5898 2.00000
- 200 1.6286 2.00000
- 201 1.6397 2.00000
- 202 1.6705 2.00000
- 203 1.6872 2.00000
- 204 1.7133 2.00000
- 205 1.7445 2.00000
- 206 1.7641 2.00000
- 207 1.7960 2.00000
- 208 1.8104 2.00000
- 209 1.8835 2.00000
- 210 1.9082 2.00000
- 211 1.9341 2.00000
- 212 1.9418 2.00000
- 213 1.9752 2.00000
- 214 1.9831 2.00000
- 215 2.0195 2.00000
- 216 2.0530 2.00000
- 217 2.0846 2.00000
- 218 2.1103 2.00000
- 219 2.1374 2.00000
- 220 2.1742 2.00000
- 221 2.1899 2.00000
- 222 2.1955 2.00000
- 223 2.2305 2.00000
- 224 2.2706 2.00000
- 225 2.3103 2.00000
- 226 2.3331 2.00000
- 227 2.3679 2.00000
- 228 2.4012 2.00000
- 229 2.4272 2.00000
- 230 2.4533 2.00000
- 231 2.4815 2.00000
- 232 2.4879 2.00000
- 233 2.5274 2.00000
- 234 2.5591 2.00000
- 235 2.5966 2.00000
- 236 2.6281 2.00000
- 237 2.6609 2.00000
- 238 2.6910 2.00000
- 239 2.7156 2.00000
- 240 2.7405 2.00000
- 241 2.7652 2.00000
- 242 2.8033 2.00000
- 243 2.8552 2.00000
- 244 2.8803 2.00000
- 245 2.9249 2.00000
- 246 2.9673 2.00000
- 247 3.0385 2.00000
- 248 3.0952 2.00000
- 249 3.2375 2.00000
- 250 3.2721 2.00000
- 251 3.3184 2.00000
- 252 3.4377 2.00000
- 253 3.5277 2.00000
- 254 3.5966 2.00000
- 255 3.6980 2.00000
- 256 3.9051 2.00000
- 257 7.3534 0.00000
- 258 7.5149 0.00000
- 259 7.7013 0.00000
- 260 7.8345 0.00000
- 261 7.9109 0.00000
- 262 8.0423 0.00000
- 263 8.0619 0.00000
- 264 8.1734 0.00000
- 265 8.2437 0.00000
- 266 8.2746 0.00000
- 267 8.3441 0.00000
- 268 8.4493 0.00000
- 269 8.5309 0.00000
- 270 8.5875 0.00000
- 271 8.6131 0.00000
- 272 8.6338 0.00000
- 273 8.6916 0.00000
- 274 8.7302 0.00000
- 275 8.7556 0.00000
- 276 8.7855 0.00000
- 277 8.8262 0.00000
- 278 8.8945 0.00000
- 279 8.9200 0.00000
- 280 8.9670 0.00000
- 281 8.9846 0.00000
- 282 9.0376 0.00000
- 283 9.0784 0.00000
- 284 9.1396 0.00000
- 285 9.1810 0.00000
- 286 9.1898 0.00000
- 287 9.2234 0.00000
- 288 9.2672 0.00000
- 289 9.2793 0.00000
- 290 9.3260 0.00000
- 291 9.3617 0.00000
- 292 9.4013 0.00000
- 293 9.4274 0.00000
- 294 9.4911 0.00000
- 295 9.5215 0.00000
- 296 9.5503 0.00000
- 297 9.5693 0.00000
- 298 9.6388 0.00000
- 299 9.6723 0.00000
- 300 9.6899 0.00000
- 301 9.7870 0.00000
- 302 9.8207 0.00000
- 303 9.8769 0.00000
- 304 9.9153 0.00000
- 305 9.9629 0.00000
- 306 10.0283 0.00000
- 307 10.1688 0.00000
- 308 10.2085 0.00000
-
- k-point 3 : -0.2500 0.2500 0.2500
- band No. band energies occupation
- 1 -16.4786 2.00000
- 2 -16.2399 2.00000
- 3 -16.1144 2.00000
- 4 -15.9949 2.00000
- 5 -15.9554 2.00000
- 6 -15.8776 2.00000
- 7 -15.8112 2.00000
- 8 -15.7331 2.00000
- 9 -15.6403 2.00000
- 10 -15.6283 2.00000
- 11 -15.5299 2.00000
- 12 -15.4362 2.00000
- 13 -15.3695 2.00000
- 14 -15.3004 2.00000
- 15 -15.2676 2.00000
- 16 -15.2268 2.00000
- 17 -15.2045 2.00000
- 18 -15.1584 2.00000
- 19 -15.1157 2.00000
- 20 -15.0689 2.00000
- 21 -15.0234 2.00000
- 22 -14.9981 2.00000
- 23 -14.9682 2.00000
- 24 -14.9411 2.00000
- 25 -14.8953 2.00000
- 26 -14.8816 2.00000
- 27 -14.8227 2.00000
- 28 -14.7850 2.00000
- 29 -14.7531 2.00000
- 30 -14.7362 2.00000
- 31 -14.6759 2.00000
- 32 -14.6285 2.00000
- 33 -14.6109 2.00000
- 34 -14.5773 2.00000
- 35 -14.5370 2.00000
- 36 -14.5044 2.00000
- 37 -14.4733 2.00000
- 38 -14.4191 2.00000
- 39 -14.3921 2.00000
- 40 -14.3601 2.00000
- 41 -14.3212 2.00000
- 42 -14.2757 2.00000
- 43 -14.2551 2.00000
- 44 -14.1883 2.00000
- 45 -14.1409 2.00000
- 46 -14.0914 2.00000
- 47 -14.0747 2.00000
- 48 -14.0211 2.00000
- 49 -13.9659 2.00000
- 50 -13.9389 2.00000
- 51 -13.8718 2.00000
- 52 -13.8411 2.00000
- 53 -13.7957 2.00000
- 54 -13.7677 2.00000
- 55 -13.7263 2.00000
- 56 -13.6501 2.00000
- 57 -13.5737 2.00000
- 58 -13.5045 2.00000
- 59 -13.4424 2.00000
- 60 -13.2709 2.00000
- 61 -13.2520 2.00000
- 62 -13.1857 2.00000
- 63 -13.0300 2.00000
- 64 -12.5554 2.00000
- 65 -2.8266 2.00000
- 66 -2.7498 2.00000
- 67 -2.6217 2.00000
- 68 -2.5548 2.00000
- 69 -2.4321 2.00000
- 70 -2.3859 2.00000
- 71 -2.3100 2.00000
- 72 -2.2896 2.00000
- 73 -2.2369 2.00000
- 74 -2.2028 2.00000
- 75 -2.1435 2.00000
- 76 -2.0893 2.00000
- 77 -2.0151 2.00000
- 78 -2.0093 2.00000
- 79 -1.9743 2.00000
- 80 -1.9304 2.00000
- 81 -1.8978 2.00000
- 82 -1.8422 2.00000
- 83 -1.8151 2.00000
- 84 -1.7897 2.00000
- 85 -1.7458 2.00000
- 86 -1.7052 2.00000
- 87 -1.6853 2.00000
- 88 -1.6513 2.00000
- 89 -1.6383 2.00000
- 90 -1.6112 2.00000
- 91 -1.5838 2.00000
- 92 -1.5543 2.00000
- 93 -1.5199 2.00000
- 94 -1.5044 2.00000
- 95 -1.4641 2.00000
- 96 -1.4555 2.00000
- 97 -1.4393 2.00000
- 98 -1.3808 2.00000
- 99 -1.3787 2.00000
- 100 -1.3265 2.00000
- 101 -1.3186 2.00000
- 102 -1.2887 2.00000
- 103 -1.2459 2.00000
- 104 -1.2313 2.00000
- 105 -1.2114 2.00000
- 106 -1.1877 2.00000
- 107 -1.1644 2.00000
- 108 -1.1177 2.00000
- 109 -1.0687 2.00000
- 110 -1.0524 2.00000
- 111 -1.0257 2.00000
- 112 -0.9835 2.00000
- 113 -0.9499 2.00000
- 114 -0.9269 2.00000
- 115 -0.8987 2.00000
- 116 -0.8427 2.00000
- 117 -0.8265 2.00000
- 118 -0.8050 2.00000
- 119 -0.7720 2.00000
- 120 -0.7443 2.00000
- 121 -0.7166 2.00000
- 122 -0.6925 2.00000
- 123 -0.6614 2.00000
- 124 -0.6286 2.00000
- 125 -0.6156 2.00000
- 126 -0.5630 2.00000
- 127 -0.5365 2.00000
- 128 -0.5112 2.00000
- 129 -0.4538 2.00000
- 130 -0.4406 2.00000
- 131 -0.4154 2.00000
- 132 -0.4054 2.00000
- 133 -0.3741 2.00000
- 134 -0.3317 2.00000
- 135 -0.2955 2.00000
- 136 -0.2575 2.00000
- 137 -0.2243 2.00000
- 138 -0.1903 2.00000
- 139 -0.1762 2.00000
- 140 -0.1395 2.00000
- 141 -0.1178 2.00000
- 142 -0.0604 2.00000
- 143 -0.0423 2.00000
- 144 -0.0248 2.00000
- 145 0.0137 2.00000
- 146 0.0476 2.00000
- 147 0.0905 2.00000
- 148 0.1006 2.00000
- 149 0.1648 2.00000
- 150 0.2013 2.00000
- 151 0.2117 2.00000
- 152 0.2369 2.00000
- 153 0.2686 2.00000
- 154 0.2992 2.00000
- 155 0.3365 2.00000
- 156 0.3698 2.00000
- 157 0.3894 2.00000
- 158 0.4492 2.00000
- 159 0.4623 2.00000
- 160 0.4935 2.00000
- 161 0.5168 2.00000
- 162 0.5748 2.00000
- 163 0.5805 2.00000
- 164 0.6178 2.00000
- 165 0.6337 2.00000
- 166 0.6495 2.00000
- 167 0.6686 2.00000
- 168 0.7136 2.00000
- 169 0.7265 2.00000
- 170 0.7579 2.00000
- 171 0.7934 2.00000
- 172 0.8417 2.00000
- 173 0.8614 2.00000
- 174 0.8823 2.00000
- 175 0.9220 2.00000
- 176 0.9676 2.00000
- 177 0.9774 2.00000
- 178 1.0038 2.00000
- 179 1.0460 2.00000
- 180 1.0751 2.00000
- 181 1.1146 2.00000
- 182 1.1358 2.00000
- 183 1.1620 2.00000
- 184 1.1848 2.00000
- 185 1.2149 2.00000
- 186 1.2460 2.00000
- 187 1.2604 2.00000
- 188 1.2832 2.00000
- 189 1.3181 2.00000
- 190 1.3446 2.00000
- 191 1.3854 2.00000
- 192 1.3981 2.00000
- 193 1.4204 2.00000
- 194 1.4575 2.00000
- 195 1.4921 2.00000
- 196 1.5040 2.00000
- 197 1.5421 2.00000
- 198 1.5688 2.00000
- 199 1.5963 2.00000
- 200 1.6370 2.00000
- 201 1.6550 2.00000
- 202 1.6703 2.00000
- 203 1.6992 2.00000
- 204 1.7300 2.00000
- 205 1.7485 2.00000
- 206 1.7913 2.00000
- 207 1.8026 2.00000
- 208 1.8477 2.00000
- 209 1.8577 2.00000
- 210 1.8899 2.00000
- 211 1.9009 2.00000
- 212 1.9514 2.00000
- 213 1.9778 2.00000
- 214 1.9914 2.00000
- 215 2.0149 2.00000
- 216 2.0471 2.00000
- 217 2.0717 2.00000
- 218 2.1026 2.00000
- 219 2.1358 2.00000
- 220 2.1720 2.00000
- 221 2.2056 2.00000
- 222 2.2147 2.00000
- 223 2.2361 2.00000
- 224 2.2644 2.00000
- 225 2.2887 2.00000
- 226 2.3062 2.00000
- 227 2.3616 2.00000
- 228 2.3846 2.00000
- 229 2.4130 2.00000
- 230 2.4443 2.00000
- 231 2.4736 2.00000
- 232 2.5181 2.00000
- 233 2.5336 2.00000
- 234 2.5482 2.00000
- 235 2.5844 2.00000
- 236 2.6297 2.00000
- 237 2.6659 2.00000
- 238 2.6814 2.00000
- 239 2.7055 2.00000
- 240 2.7417 2.00000
- 241 2.7749 2.00000
- 242 2.8353 2.00000
- 243 2.8456 2.00000
- 244 2.8947 2.00000
- 245 2.9365 2.00000
- 246 2.9862 2.00000
- 247 3.0387 2.00000
- 248 3.1089 2.00000
- 249 3.2388 2.00000
- 250 3.2631 2.00000
- 251 3.3366 2.00000
- 252 3.4306 2.00000
- 253 3.5339 2.00000
- 254 3.5827 2.00000
- 255 3.6941 2.00000
- 256 3.8994 2.00000
- 257 7.3548 0.00000
- 258 7.5071 0.00000
- 259 7.6887 0.00000
- 260 7.8660 0.00000
- 261 7.8938 0.00000
- 262 8.0403 0.00000
- 263 8.0972 0.00000
- 264 8.1352 0.00000
- 265 8.2365 0.00000
- 266 8.3031 0.00000
- 267 8.3356 0.00000
- 268 8.4313 0.00000
- 269 8.5015 0.00000
- 270 8.5851 0.00000
- 271 8.6197 0.00000
- 272 8.6564 0.00000
- 273 8.6851 0.00000
- 274 8.7208 0.00000
- 275 8.7463 0.00000
- 276 8.8003 0.00000
- 277 8.8605 0.00000
- 278 8.9009 0.00000
- 279 8.9205 0.00000
- 280 8.9341 0.00000
- 281 9.0122 0.00000
- 282 9.0436 0.00000
- 283 9.0658 0.00000
- 284 9.0968 0.00000
- 285 9.1485 0.00000
- 286 9.1873 0.00000
- 287 9.2153 0.00000
- 288 9.2647 0.00000
- 289 9.2908 0.00000
- 290 9.3171 0.00000
- 291 9.3354 0.00000
- 292 9.3675 0.00000
- 293 9.4445 0.00000
- 294 9.4681 0.00000
- 295 9.4910 0.00000
- 296 9.5252 0.00000
- 297 9.6214 0.00000
- 298 9.6540 0.00000
- 299 9.6604 0.00000
- 300 9.7541 0.00000
- 301 9.7687 0.00000
- 302 9.7980 0.00000
- 303 9.8827 0.00000
- 304 9.9352 0.00000
- 305 10.0089 0.00000
- 306 10.0280 0.00000
- 307 10.1031 0.00000
- 308 10.1992 0.00000
-
- k-point 4 : 0.2500 -0.2500 0.2500
- band No. band energies occupation
- 1 -16.4795 2.00000
- 2 -16.2381 2.00000
- 3 -16.1146 2.00000
- 4 -16.0026 2.00000
- 5 -15.9475 2.00000
- 6 -15.8673 2.00000
- 7 -15.8161 2.00000
- 8 -15.7258 2.00000
- 9 -15.6850 2.00000
- 10 -15.6009 2.00000
- 11 -15.5317 2.00000
- 12 -15.4411 2.00000
- 13 -15.3626 2.00000
- 14 -15.3005 2.00000
- 15 -15.2640 2.00000
- 16 -15.2239 2.00000
- 17 -15.1928 2.00000
- 18 -15.1661 2.00000
- 19 -15.1384 2.00000
- 20 -15.0491 2.00000
- 21 -15.0221 2.00000
- 22 -14.9928 2.00000
- 23 -14.9759 2.00000
- 24 -14.9421 2.00000
- 25 -14.9038 2.00000
- 26 -14.8665 2.00000
- 27 -14.8251 2.00000
- 28 -14.7728 2.00000
- 29 -14.7538 2.00000
- 30 -14.7124 2.00000
- 31 -14.6924 2.00000
- 32 -14.6436 2.00000
- 33 -14.6112 2.00000
- 34 -14.5817 2.00000
- 35 -14.5495 2.00000
- 36 -14.5191 2.00000
- 37 -14.4688 2.00000
- 38 -14.4138 2.00000
- 39 -14.3899 2.00000
- 40 -14.3634 2.00000
- 41 -14.3130 2.00000
- 42 -14.2803 2.00000
- 43 -14.2548 2.00000
- 44 -14.1855 2.00000
- 45 -14.1365 2.00000
- 46 -14.0903 2.00000
- 47 -14.0603 2.00000
- 48 -14.0112 2.00000
- 49 -13.9927 2.00000
- 50 -13.9347 2.00000
- 51 -13.8753 2.00000
- 52 -13.8391 2.00000
- 53 -13.7938 2.00000
- 54 -13.7686 2.00000
- 55 -13.7287 2.00000
- 56 -13.6479 2.00000
- 57 -13.5739 2.00000
- 58 -13.5047 2.00000
- 59 -13.4424 2.00000
- 60 -13.2701 2.00000
- 61 -13.2521 2.00000
- 62 -13.1858 2.00000
- 63 -13.0299 2.00000
- 64 -12.5555 2.00000
- 65 -2.8505 2.00000
- 66 -2.7171 2.00000
- 67 -2.5955 2.00000
- 68 -2.5554 2.00000
- 69 -2.4417 2.00000
- 70 -2.3927 2.00000
- 71 -2.3792 2.00000
- 72 -2.2485 2.00000
- 73 -2.2124 2.00000
- 74 -2.1806 2.00000
- 75 -2.1475 2.00000
- 76 -2.1115 2.00000
- 77 -2.0600 2.00000
- 78 -2.0042 2.00000
- 79 -1.9524 2.00000
- 80 -1.9070 2.00000
- 81 -1.8872 2.00000
- 82 -1.8526 2.00000
- 83 -1.8279 2.00000
- 84 -1.7846 2.00000
- 85 -1.7373 2.00000
- 86 -1.7211 2.00000
- 87 -1.7139 2.00000
- 88 -1.6741 2.00000
- 89 -1.6623 2.00000
- 90 -1.6188 2.00000
- 91 -1.5786 2.00000
- 92 -1.5419 2.00000
- 93 -1.5207 2.00000
- 94 -1.4916 2.00000
- 95 -1.4528 2.00000
- 96 -1.4476 2.00000
- 97 -1.4185 2.00000
- 98 -1.4004 2.00000
- 99 -1.3691 2.00000
- 100 -1.3269 2.00000
- 101 -1.2955 2.00000
- 102 -1.2802 2.00000
- 103 -1.2476 2.00000
- 104 -1.2094 2.00000
- 105 -1.1896 2.00000
- 106 -1.1456 2.00000
- 107 -1.1357 2.00000
- 108 -1.0985 2.00000
- 109 -1.0818 2.00000
- 110 -1.0470 2.00000
- 111 -1.0263 2.00000
- 112 -0.9940 2.00000
- 113 -0.9607 2.00000
- 114 -0.9374 2.00000
- 115 -0.9143 2.00000
- 116 -0.8918 2.00000
- 117 -0.8561 2.00000
- 118 -0.8240 2.00000
- 119 -0.7895 2.00000
- 120 -0.7499 2.00000
- 121 -0.7256 2.00000
- 122 -0.7058 2.00000
- 123 -0.6640 2.00000
- 124 -0.6408 2.00000
- 125 -0.6253 2.00000
- 126 -0.5944 2.00000
- 127 -0.5546 2.00000
- 128 -0.5193 2.00000
- 129 -0.4802 2.00000
- 130 -0.4495 2.00000
- 131 -0.4329 2.00000
- 132 -0.3896 2.00000
- 133 -0.3711 2.00000
- 134 -0.2965 2.00000
- 135 -0.2500 2.00000
- 136 -0.2247 2.00000
- 137 -0.2032 2.00000
- 138 -0.1774 2.00000
- 139 -0.1451 2.00000
- 140 -0.1297 2.00000
- 141 -0.0846 2.00000
- 142 -0.0678 2.00000
- 143 -0.0226 2.00000
- 144 -0.0110 2.00000
- 145 0.0037 2.00000
- 146 0.0341 2.00000
- 147 0.0843 2.00000
- 148 0.1140 2.00000
- 149 0.1393 2.00000
- 150 0.1835 2.00000
- 151 0.2170 2.00000
- 152 0.2349 2.00000
- 153 0.2900 2.00000
- 154 0.3186 2.00000
- 155 0.3406 2.00000
- 156 0.3763 2.00000
- 157 0.4081 2.00000
- 158 0.4339 2.00000
- 159 0.4686 2.00000
- 160 0.4894 2.00000
- 161 0.5202 2.00000
- 162 0.5438 2.00000
- 163 0.5783 2.00000
- 164 0.6043 2.00000
- 165 0.6264 2.00000
- 166 0.6642 2.00000
- 167 0.6818 2.00000
- 168 0.7015 2.00000
- 169 0.7517 2.00000
- 170 0.7634 2.00000
- 171 0.7889 2.00000
- 172 0.8307 2.00000
- 173 0.8532 2.00000
- 174 0.8873 2.00000
- 175 0.9270 2.00000
- 176 0.9450 2.00000
- 177 0.9844 2.00000
- 178 1.0043 2.00000
- 179 1.0556 2.00000
- 180 1.0655 2.00000
- 181 1.1053 2.00000
- 182 1.1139 2.00000
- 183 1.1388 2.00000
- 184 1.1716 2.00000
- 185 1.2006 2.00000
- 186 1.2376 2.00000
- 187 1.2685 2.00000
- 188 1.3091 2.00000
- 189 1.3396 2.00000
- 190 1.3612 2.00000
- 191 1.3924 2.00000
- 192 1.4097 2.00000
- 193 1.4332 2.00000
- 194 1.4613 2.00000
- 195 1.4723 2.00000
- 196 1.5162 2.00000
- 197 1.5324 2.00000
- 198 1.5663 2.00000
- 199 1.6056 2.00000
- 200 1.6269 2.00000
- 201 1.6418 2.00000
- 202 1.6692 2.00000
- 203 1.6953 2.00000
- 204 1.7064 2.00000
- 205 1.7351 2.00000
- 206 1.7740 2.00000
- 207 1.8052 2.00000
- 208 1.8389 2.00000
- 209 1.8538 2.00000
- 210 1.8754 2.00000
- 211 1.8969 2.00000
- 212 1.9157 2.00000
- 213 1.9664 2.00000
- 214 2.0047 2.00000
- 215 2.0254 2.00000
- 216 2.0356 2.00000
- 217 2.0789 2.00000
- 218 2.1180 2.00000
- 219 2.1317 2.00000
- 220 2.1645 2.00000
- 221 2.1799 2.00000
- 222 2.2196 2.00000
- 223 2.2432 2.00000
- 224 2.2631 2.00000
- 225 2.2957 2.00000
- 226 2.3198 2.00000
- 227 2.3683 2.00000
- 228 2.4149 2.00000
- 229 2.4296 2.00000
- 230 2.4591 2.00000
- 231 2.4857 2.00000
- 232 2.4984 2.00000
- 233 2.5482 2.00000
- 234 2.5670 2.00000
- 235 2.6121 2.00000
- 236 2.6459 2.00000
- 237 2.6599 2.00000
- 238 2.6904 2.00000
- 239 2.7049 2.00000
- 240 2.7349 2.00000
- 241 2.7666 2.00000
- 242 2.8186 2.00000
- 243 2.8500 2.00000
- 244 2.9000 2.00000
- 245 2.9315 2.00000
- 246 2.9561 2.00000
- 247 3.0186 2.00000
- 248 3.1136 2.00000
- 249 3.2109 2.00000
- 250 3.3077 2.00000
- 251 3.3377 2.00000
- 252 3.4253 2.00000
- 253 3.5254 2.00000
- 254 3.5804 2.00000
- 255 3.7043 2.00000
- 256 3.9050 2.00000
- 257 7.3736 0.00000
- 258 7.4910 0.00000
- 259 7.6916 0.00000
- 260 7.8558 0.00000
- 261 7.9128 0.00000
- 262 8.0003 0.00000
- 263 8.0800 0.00000
- 264 8.1829 0.00000
- 265 8.2506 0.00000
- 266 8.2919 0.00000
- 267 8.3770 0.00000
- 268 8.4335 0.00000
- 269 8.5156 0.00000
- 270 8.5510 0.00000
- 271 8.6014 0.00000
- 272 8.6337 0.00000
- 273 8.6705 0.00000
- 274 8.7219 0.00000
- 275 8.7348 0.00000
- 276 8.8328 0.00000
- 277 8.8665 0.00000
- 278 8.8993 0.00000
- 279 8.9276 0.00000
- 280 8.9580 0.00000
- 281 8.9937 0.00000
- 282 9.0413 0.00000
- 283 9.0740 0.00000
- 284 9.0981 0.00000
- 285 9.1501 0.00000
- 286 9.2056 0.00000
- 287 9.2192 0.00000
- 288 9.2451 0.00000
- 289 9.2849 0.00000
- 290 9.3141 0.00000
- 291 9.3477 0.00000
- 292 9.3730 0.00000
- 293 9.4574 0.00000
- 294 9.4880 0.00000
- 295 9.5239 0.00000
- 296 9.5552 0.00000
- 297 9.5839 0.00000
- 298 9.6315 0.00000
- 299 9.6656 0.00000
- 300 9.7266 0.00000
- 301 9.7674 0.00000
- 302 9.8152 0.00000
- 303 9.8444 0.00000
- 304 9.8959 0.00000
- 305 9.9639 0.00000
- 306 10.0587 0.00000
- 307 10.1384 0.00000
- 308 10.1513 0.00000
-
-
---------------------------------------------------------------------------------------------------------
-
-
- soft charge-density along one line, spin component 1
- 0 1 2 3 4 5 6 7 8 9
- total charge-density along one line
-
- pseudopotential strength for first ion, spin component: 1
- -5.628 -0.011 0.018 -0.001 0.001 -7.039 -0.015 0.023
- -0.011 -5.645 0.005 -0.005 -0.005 -0.015 -7.061 0.007
- 0.018 0.005 -5.645 -0.012 -0.007 0.023 0.007 -7.060
- -0.001 -0.005 -0.012 -5.644 -0.013 -0.002 -0.006 -0.015
- 0.001 -0.005 -0.007 -0.013 -5.616 0.002 -0.006 -0.009
- -7.039 -0.015 0.023 -0.002 0.002 -8.785 -0.019 0.031
- -0.015 -7.061 0.007 -0.006 -0.006 -0.019 -8.813 0.009
- 0.023 0.007 -7.060 -0.015 -0.009 0.031 0.009 -8.811
- -0.002 -0.006 -0.015 -7.060 -0.016 -0.003 -0.007 -0.020
- 0.002 -0.006 -0.009 -0.016 -7.022 0.002 -0.008 -0.012
- 0.006 0.004 0.012 0.005 -0.002 0.008 0.004 0.015
- 0.010 0.007 0.020 0.008 -0.002 0.013 0.008 0.025
- -0.083 0.030 0.042 -0.016 0.067 -0.105 0.038 0.052
- -0.016 0.014 0.087 -0.137 0.008 -0.020 0.016 0.108
- 0.008 -0.016 0.028 0.046 -0.101 0.009 -0.020 0.035
- 0.122 -0.049 -0.061 0.021 -0.097 0.154 -0.062 -0.075
- 0.021 -0.011 -0.128 0.193 -0.010 0.025 -0.012 -0.159
- -0.002 0.021 -0.043 -0.069 0.144 -0.001 0.025 -0.055
- total augmentation occupancy for first ion, spin component: 1
- 15.644 -3.742 -0.223 2.621 0.136 -10.264 2.535 0.099 -1.768 -0.101 -0.347 -0.287 -0.121 0.317 -0.467 0.015
- -3.742 9.240 -1.137 -4.373 -0.420 2.535 -5.926 0.736 2.896 0.259 0.129 0.183 0.262 -0.516 0.370 0.003
- -0.223 -1.137 6.683 1.318 0.243 0.100 0.738 -4.183 -0.897 -0.141 -0.720 0.091 -0.386 -0.314 0.333 -0.014
- 2.621 -4.373 1.318 12.294 -2.634 -1.774 2.907 -0.894 -7.948 1.737 -0.535 -0.332 0.377 0.696 -0.064 -0.017
- 0.136 -0.420 0.243 -2.634 6.841 -0.105 0.261 -0.148 1.724 -4.315 -0.031 0.194 -0.647 -0.185 0.352 -0.012
--10.264 2.535 0.100 -1.774 -0.105 6.786 -1.728 -0.042 1.208 0.074 0.280 0.161 0.108 -0.214 0.309 -0.009
- 2.535 -5.926 0.738 2.907 0.261 -1.728 3.832 -0.486 -1.946 -0.159 -0.105 -0.115 -0.181 0.336 -0.240 -0.002
- 0.099 0.736 -4.183 -0.894 -0.148 -0.042 -0.486 2.637 0.616 0.089 0.463 -0.042 0.249 0.194 -0.219 0.010
- -1.768 2.896 -0.897 -7.948 1.724 1.208 -1.946 0.616 5.188 -1.148 0.408 0.192 -0.246 -0.434 0.030 0.009
- -0.101 0.259 -0.141 1.737 -4.315 0.074 -0.159 0.089 -1.148 2.737 -0.016 -0.103 0.424 0.117 -0.209 0.009
- -0.347 0.129 -0.720 -0.535 -0.031 0.280 -0.105 0.463 0.408 -0.016 1.104 -0.862 0.040 0.108 -0.314 -0.012
- -0.287 0.183 0.091 -0.332 0.194 0.161 -0.115 -0.042 0.192 -0.103 -0.862 1.048 -0.041 -0.062 0.241 0.015
- -0.121 0.262 -0.386 0.377 -0.647 0.108 -0.181 0.249 -0.246 0.424 0.040 -0.041 0.489 0.038 -0.082 -0.003
- 0.317 -0.516 -0.314 0.696 -0.185 -0.214 0.336 0.194 -0.434 0.117 0.108 -0.062 0.038 0.390 -0.107 -0.004
- -0.467 0.370 0.333 -0.064 0.352 0.309 -0.240 -0.219 0.030 -0.209 -0.314 0.241 -0.082 -0.107 0.541 0.007
- 0.015 0.003 -0.014 -0.017 -0.012 -0.009 -0.002 0.010 0.009 0.009 -0.012 0.015 -0.003 -0.004 0.007 0.001
- -0.005 0.017 -0.017 -0.001 0.008 0.002 -0.009 0.011 -0.001 -0.004 -0.006 0.004 -0.004 -0.001 0.009 0.000
- 0.033 -0.020 -0.017 0.025 -0.006 -0.020 0.011 0.009 -0.014 0.003 0.016 -0.013 0.008 0.010 -0.012 -0.001
-
-
------------------------- aborting loop because EDIFF is reached ----------------------------------------
-
-
- CHARGE: cpu time 0.6431: real time 0.6487
- FORLOC: cpu time 0.1107: real time 0.1114
- FORNL : cpu time 4.2877: real time 4.3254
- STRESS: cpu time 31.2227: real time 31.9924
- FORCOR: cpu time 0.5782: real time 0.5814
- FORHAR: cpu time 0.1329: real time 0.1338
- MIXING: cpu time 0.0148: real time 0.0149
- OFIELD: cpu time 0.0000: real time 0.0000
-
- FORCE on cell =-STRESS in cart. coord. units (eV):
- Direction XX YY ZZ XY YZ ZX
- --------------------------------------------------------------------------------------
- Alpha Z 1957.98899 1957.98899 1957.98899
- Ewald -8253.42278 -8408.63118 -8003.89430 42.94057 -30.64864 427.88936
- Hartree 3016.62105 2812.36056 3192.92188 27.86117 -34.61815 53.88499
- E(xc) -2634.88887 -2635.95575 -2627.68283 2.05218 -4.64917 -9.64730
- Local -2924.75533 -2558.57299 -3354.70160 -78.17486 81.18352 -461.49089
- n-local -1265.50574 -1262.98204 -1298.47390 -10.67691 18.41478 39.27711
- augment 492.86077 492.43660 498.73792 0.94189 -1.52011 -3.29730
- Kinetic 9652.50811 9636.24137 9696.82535 0.42245 -8.21112 -21.43419
- Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
- -------------------------------------------------------------------------------------
- Total 41.40620 32.88556 61.72152 -14.63351 19.95111 25.18178
- in kB 61.52756 48.86631 91.71511 -21.74467 29.64636 37.41887
- external pressure = 67.37 kB Pullay stress = 0.00 kB
-
-
- VOLUME and BASIS-vectors are now :
- -----------------------------------------------------------------------------
- energy-cutoff : 500.00
- volume of cell : 1078.22
- direct lattice vectors reciprocal lattice vectors
- 10.129786000 0.000000000 0.000000000 0.098718769 0.000000000 0.016470596
- 1.730355000 0.000000000-10.371119000 0.000000000 0.000000000 -0.096421611
- 0.000000000 10.263143000 0.000000000 0.000000000 0.097436039 0.000000000
-
- length of vectors
- 10.129786000 10.514477530 10.263143000 0.100083344 0.096421611 0.097436039
-
-
- FORCES acting on ions
- electron-ion (+dipol) ewald-force non-local-force convergence-correction
- -----------------------------------------------------------------------------------------------
- 0.101E+02 0.844E+01 -.281E+01 -.791E+01 -.658E+01 0.116E+01 -.109E+01 -.867E-01 -.306E+00 0.156E-02 0.115E-02 -.277E-02
- 0.406E+01 -.247E+02 -.514E+01 -.461E+01 0.210E+02 0.656E+01 0.657E+00 0.251E+01 -.679E-01 -.103E-02 -.550E-03 0.143E-02
- -.217E+02 -.174E+02 -.257E+02 0.197E+02 0.168E+02 0.234E+02 0.810E+00 0.266E+00 0.187E+01 -.240E-02 0.113E-02 -.210E-02
- 0.517E+02 -.232E+01 0.590E+02 -.505E+02 0.894E+00 -.583E+02 -.461E+01 0.332E+00 -.462E+01 -.867E-03 -.334E-03 -.872E-03
- 0.162E+02 0.257E+02 -.463E+01 -.153E+02 -.238E+02 0.527E+01 -.530E-01 -.375E+01 0.664E+00 -.858E-03 0.359E-02 0.199E-02
- -.184E+02 -.881E+01 -.128E+02 0.187E+02 0.106E+02 0.126E+02 0.300E+01 0.282E+01 0.219E+01 0.858E-03 0.185E-03 -.297E-02
- 0.390E+01 -.399E+02 0.297E+02 -.436E+01 0.382E+02 -.274E+02 0.136E+00 0.334E+01 -.298E+01 0.655E-03 -.265E-02 0.422E-02
- 0.522E+01 -.402E+01 0.951E+01 -.269E+01 0.364E+01 -.735E+01 0.921E-02 -.171E+01 -.171E+01 0.450E-02 0.149E-03 0.260E-02
- -.475E+02 0.983E+01 0.504E+01 0.467E+02 -.894E+01 -.562E+01 0.497E+01 0.195E+01 -.208E+01 -.208E-02 -.142E-03 -.187E-02
- -.546E+01 0.267E+02 0.132E+02 0.487E+01 -.279E+02 -.151E+02 0.449E+00 -.160E+01 -.242E+01 -.109E-02 -.156E-02 -.213E-02
- 0.518E+00 -.941E+01 -.578E+01 0.196E+01 0.759E+01 0.668E+01 -.253E+00 0.111E+01 0.187E+01 0.149E-02 -.167E-03 0.101E-02
- 0.105E+02 0.130E+02 0.334E+01 -.902E+01 -.119E+02 -.320E+01 -.280E+00 -.870E+00 0.643E+00 0.252E-02 -.505E-03 0.398E-03
- -.700E+01 -.133E+02 0.385E+02 0.806E+01 0.117E+02 -.380E+02 -.344E+00 -.106E+01 -.222E+01 0.322E-02 -.210E-02 -.932E-03
- 0.223E+01 -.159E+02 0.165E+02 -.258E+01 0.136E+02 -.148E+02 0.909E+00 0.440E+00 -.242E+01 0.394E-03 -.361E-02 0.229E-02
- 0.594E+01 0.256E+02 -.721E+01 -.665E+01 -.248E+02 0.767E+01 -.299E+01 -.776E+00 -.903E+00 0.775E-03 0.470E-04 0.143E-02
- 0.755E+01 -.153E+02 -.944E+00 -.505E+01 0.145E+02 -.219E+00 -.122E+01 0.343E+01 -.540E+00 0.316E-02 -.187E-02 -.112E-02
- -.113E+01 -.419E+01 -.281E+02 0.423E+00 0.419E+01 0.279E+02 -.357E+00 -.294E+01 0.275E+01 -.220E-02 0.154E-02 0.218E-02
- -.139E+02 -.142E+02 -.199E+02 0.102E+02 0.134E+02 0.177E+02 0.731E+00 0.189E+01 -.643E+00 -.260E-02 -.114E-02 -.891E-03
- -.144E+02 -.320E-01 0.157E+02 0.158E+02 0.981E+00 -.141E+02 0.219E+00 0.230E+01 0.796E+00 0.286E-02 0.215E-03 0.122E-02
- 0.237E+02 0.585E+01 -.145E+01 -.235E+02 -.618E+01 -.223E+00 -.955E+00 -.862E+00 0.114E+01 0.821E-04 0.119E-02 -.218E-02
- -.379E+02 -.148E+01 -.251E+02 0.383E+02 0.257E+01 0.258E+02 0.253E+01 0.976E+00 0.245E+01 0.590E-03 0.220E-02 0.156E-02
- 0.125E+02 -.178E+01 -.364E+01 -.952E+01 0.323E+01 0.409E+01 -.130E+01 -.348E+00 -.125E+00 0.519E-02 0.243E-02 0.428E-03
- -.273E+02 -.191E+02 -.179E+02 0.294E+02 0.212E+02 0.186E+02 0.360E+01 0.427E+01 0.353E+01 0.311E-02 0.200E-02 -.177E-03
- 0.436E+02 -.407E+02 0.952E+01 -.432E+02 0.408E+02 -.108E+02 -.414E+01 0.272E+01 -.102E+01 -.147E-02 0.246E-02 -.314E-02
- 0.147E+02 -.274E+02 -.229E+02 -.155E+02 0.271E+02 0.239E+02 -.230E+00 0.263E+01 0.250E+01 -.239E-02 0.342E-02 0.272E-02
- 0.244E+01 0.216E+02 -.126E+01 -.443E+01 -.203E+02 0.233E+00 -.109E+01 -.177E+01 -.118E+00 -.368E-02 -.491E-03 -.200E-02
- -.474E+01 0.429E+02 -.781E+01 0.316E+01 -.423E+02 0.589E+01 0.572E+00 -.374E+01 0.128E+01 -.145E-02 -.138E-02 0.153E-02
- 0.421E+02 0.400E+01 -.126E+02 -.415E+02 -.322E+01 0.123E+02 -.272E+01 0.923E+00 0.233E+00 -.147E-02 -.663E-03 -.399E-03
- -.721E+01 0.395E+02 0.711E+01 0.593E+01 -.405E+02 -.909E+01 0.355E+00 -.393E+01 -.223E+01 -.983E-03 -.331E-02 -.373E-02
- -.261E+02 0.763E+01 -.227E+02 0.237E+02 -.746E+01 0.221E+02 0.309E+01 -.117E+01 0.676E+00 -.525E-02 -.837E-03 0.594E-03
- 0.351E+02 -.987E+01 0.297E+02 -.332E+02 0.102E+02 -.254E+02 -.338E+01 0.708E+00 -.417E+00 0.540E-03 -.208E-02 0.380E-02
- -.738E+01 0.235E+02 -.162E+02 0.738E+01 -.221E+02 0.144E+02 0.347E+01 -.280E+01 0.626E+00 -.164E-03 0.410E-03 -.141E-02
- -.506E+01 0.240E+02 -.460E+02 0.789E+00 -.270E+02 0.471E+02 0.461E+01 0.158E+01 0.261E+00 -.140E-03 -.264E-02 0.216E-02
- 0.250E+02 -.997E+01 -.771E+01 -.187E+02 0.188E+01 0.131E+02 -.890E+01 0.895E+01 -.628E+01 0.359E-02 -.690E-02 0.618E-02
- -.367E+01 -.306E+02 0.318E+02 0.106E+02 0.341E+02 -.466E+02 -.640E+01 -.398E+01 0.131E+02 0.413E-02 -.136E-02 -.580E-02
- -.158E+02 0.205E+02 -.105E+01 0.193E+02 -.308E+02 0.661E+01 -.309E+01 0.100E+02 -.611E+01 -.159E-02 0.401E-03 0.485E-02
- 0.103E+02 0.691E+02 0.184E+02 -.516E+01 -.841E+02 -.254E+02 -.712E+01 0.128E+02 0.461E+01 0.153E-02 -.662E-02 -.716E-02
- -.273E+02 0.221E+02 -.257E+02 0.373E+02 -.233E+02 0.289E+02 -.940E+01 0.999E+00 -.140E+01 0.193E-02 0.535E-02 -.482E-02
- -.634E+01 -.366E+02 -.541E+02 0.497E+01 0.393E+02 0.553E+02 0.113E+01 -.672E+00 -.176E-01 -.190E-02 0.502E-02 0.285E-02
- -.862E+01 0.534E+02 -.332E+02 0.198E+02 -.529E+02 0.349E+02 -.110E+02 -.103E+01 0.102E+01 0.292E-02 -.314E-02 0.723E-03
- 0.289E+02 0.497E+02 0.469E+02 -.238E+02 -.504E+02 -.521E+02 -.534E+01 -.414E+00 0.320E+01 0.219E-02 -.807E-03 0.309E-02
- 0.347E+02 0.115E+02 0.504E+02 -.286E+02 -.662E+01 -.570E+02 -.745E+01 -.562E+01 0.582E+01 0.331E-02 0.219E-02 -.443E-03
- -.266E+01 -.310E+02 0.326E+01 0.873E+01 0.293E+02 -.387E+01 -.617E+01 0.106E+01 -.669E+00 0.394E-02 -.907E-02 -.976E-03
- -.239E+02 0.852E+00 -.109E+02 0.253E+02 0.103E+02 0.809E+01 -.321E+01 -.109E+02 0.159E+01 -.166E-02 0.724E-02 -.607E-02
- -.423E+02 0.613E+02 0.229E+02 0.502E+02 -.729E+02 -.296E+02 -.868E+01 0.894E+01 0.697E+01 0.204E-02 -.265E-02 -.183E-02
- -.312E+02 0.215E+02 0.783E+00 0.406E+02 -.305E+02 0.213E+01 -.103E+02 0.833E+01 -.108E+01 0.105E-01 -.463E-02 0.562E-03
- 0.214E+02 0.210E+02 0.446E+01 -.320E+02 -.190E+02 -.122E+00 0.913E+01 -.114E+01 -.331E+01 -.234E-02 -.479E-03 -.306E-03
- -.115E+01 0.266E+02 0.271E+01 0.756E+01 -.217E+02 0.770E+01 -.819E+01 -.704E+01 -.128E+02 0.364E-02 0.252E-02 0.678E-02
- -.312E+02 0.396E+02 -.352E+02 0.424E+02 -.427E+02 0.309E+02 -.126E+02 0.169E+01 0.646E+01 0.312E-02 0.134E-02 0.105E-02
- -.515E+02 -.104E+02 0.949E+01 0.606E+02 0.524E+01 -.168E+02 -.858E+01 0.706E+01 0.725E+01 0.918E-03 0.888E-03 0.189E-02
- -.333E+02 -.178E+02 -.734E+01 0.409E+02 0.124E+02 0.555E+01 -.799E+01 0.680E+01 0.163E+01 0.316E-02 -.164E-02 0.259E-02
- -.209E+02 -.295E+02 -.476E+02 0.286E+02 0.340E+02 0.480E+02 -.791E+01 -.422E+01 0.141E+01 0.906E-02 -.145E-02 0.679E-03
- 0.612E+01 0.632E+01 -.494E+01 -.371E+01 -.561E+01 0.839E+01 -.256E+01 -.967E+00 -.396E+01 0.378E-02 -.823E-02 0.169E-02
- -.123E+02 0.328E+02 -.123E+02 0.592E+01 -.437E+02 0.113E+02 0.755E+01 0.115E+02 0.118E+01 -.925E-03 -.668E-02 -.148E-02
- 0.193E+02 -.316E+02 -.634E+01 -.216E+02 0.291E+02 0.641E+01 0.278E+00 0.507E+01 0.974E+00 0.430E-02 0.740E-03 -.248E-02
- -.145E+02 0.316E+02 -.298E+02 0.149E+02 -.369E+02 0.226E+02 -.530E+00 0.493E+01 0.810E+01 -.211E-02 -.539E-02 0.155E-02
- 0.230E+02 0.223E+02 0.171E+02 -.323E+02 -.255E+02 -.102E+02 0.833E+01 0.367E+01 -.841E+01 -.146E-02 0.281E-02 0.421E-02
- -.431E+02 -.263E+02 0.115E+02 0.449E+02 0.296E+02 -.850E+01 0.467E+00 -.409E+01 -.236E+01 -.473E-03 0.270E-03 0.419E-03
- -.528E+02 -.132E+02 -.136E+02 0.659E+02 0.150E+02 0.146E+02 -.130E+02 -.151E+01 -.130E+01 0.609E-02 -.429E-03 0.361E-02
- 0.105E+02 -.441E+01 -.172E+01 -.219E+02 0.507E+01 0.269E+01 0.965E+01 -.649E+00 0.212E-01 -.287E-02 -.191E-02 0.728E-03
- 0.206E+02 -.120E+02 0.188E+02 -.228E+02 0.706E+00 -.133E+02 0.220E+01 0.966E+01 -.508E+01 0.427E-03 -.476E-02 0.218E-02
- -.220E+02 0.161E+02 -.740E+01 0.187E+02 -.269E+02 -.421E+01 0.226E+01 0.584E+01 0.938E+01 -.365E-02 -.153E-02 -.502E-02
- -.103E+02 0.402E+02 -.129E+02 0.153E+02 -.461E+02 0.147E+02 -.653E+01 0.444E+01 -.193E+01 0.258E-02 -.568E-02 0.122E-02
- 0.919E+01 -.153E+02 -.885E+01 -.145E+02 0.822E+01 0.108E+02 0.733E+01 0.693E+01 -.304E+00 -.114E-03 -.410E-02 0.158E-02
- 0.434E+01 -.585E+02 -.383E+01 -.153E+00 0.668E+02 0.467E+01 -.360E+01 -.640E+01 -.173E+01 0.398E-02 0.529E-02 0.322E-02
- -.268E+02 0.159E+02 -.243E+01 0.382E+02 -.106E+02 0.610E+01 -.981E+01 -.801E+01 -.476E+01 0.403E-02 -.324E-02 -.870E-03
- -.202E+02 0.101E+02 0.139E+02 0.269E+02 -.614E+01 -.127E+02 -.696E+01 -.628E+01 -.145E+01 0.187E-02 0.333E-02 0.255E-02
- -.351E+02 -.152E+02 0.198E+02 0.295E+02 0.178E+02 -.212E+02 0.788E+01 -.252E+01 0.224E+01 -.235E-02 0.223E-02 -.834E-02
- -.170E+02 -.174E+02 -.713E+01 0.158E+02 0.254E+02 0.705E+01 0.178E+01 -.854E+01 0.118E+01 0.656E-03 0.363E-02 -.203E-02
- -.169E+02 -.281E+02 -.103E+02 0.138E+02 0.309E+02 0.954E+01 0.330E+01 -.108E+01 0.436E+00 -.388E-02 0.391E-02 -.581E-03
- -.319E+02 0.661E+02 -.266E+02 0.340E+02 -.740E+02 0.234E+02 -.122E+01 0.446E+01 0.375E+01 -.240E-03 -.383E-05 -.982E-03
- 0.215E+02 -.537E+02 0.264E+00 -.297E+02 0.647E+02 0.614E+01 0.833E+01 -.960E+01 -.773E+01 -.459E-02 0.214E-02 0.107E-02
- 0.707E+01 -.685E+01 0.301E+02 -.117E+02 -.310E+01 -.352E+02 0.510E+01 0.113E+02 0.634E+01 -.290E-02 -.993E-03 -.947E-03
- 0.182E+02 0.223E+02 -.145E+02 -.361E+02 -.225E+02 0.206E+02 0.166E+02 -.966E+00 -.483E+01 -.792E-02 -.351E-02 -.588E-03
- -.737E+01 -.204E+02 0.484E+02 0.295E+01 0.366E+02 -.428E+02 0.714E+01 -.147E+02 -.750E+01 0.192E-03 0.124E-02 0.427E-02
- -.377E+02 0.477E+01 0.220E+02 0.539E+02 -.109E+02 -.273E+02 -.155E+02 0.504E+01 0.528E+01 0.345E-02 -.999E-03 -.362E-02
- 0.190E+02 0.169E+02 -.399E+02 -.138E+02 -.125E+02 0.409E+02 -.721E+01 -.568E+01 0.400E+01 0.110E-02 0.450E-02 -.417E-02
- 0.597E+02 -.191E+02 0.176E+02 -.672E+02 0.170E+02 -.151E+02 0.637E+01 0.299E+01 -.442E+01 -.135E-02 0.335E-02 0.411E-02
- 0.199E+02 0.251E+02 -.970E+01 -.279E+02 -.299E+02 0.190E+02 0.852E+01 0.579E+01 -.889E+01 -.433E-02 0.370E-02 0.313E-02
- 0.354E+02 0.628E+02 -.374E+02 -.329E+02 -.639E+02 0.346E+02 -.329E+01 -.195E+01 0.446E+01 0.323E-02 0.110E-03 0.194E-02
- 0.566E+02 -.385E+02 0.551E+01 -.686E+02 0.400E+02 -.884E+01 0.106E+02 0.392E+00 -.306E+00 -.755E-02 0.432E-02 -.512E-02
- -.121E+02 -.481E+02 0.561E+01 0.634E+01 0.507E+02 -.352E+01 0.641E+01 -.107E+01 -.183E+01 -.862E-02 0.177E-02 -.864E-03
- -.997E+01 0.310E+02 0.333E+02 0.101E+01 -.317E+02 -.309E+02 0.905E+01 0.973E+00 -.255E+01 -.387E-02 0.246E-02 -.629E-03
- 0.151E+02 -.222E+02 0.219E+01 -.174E+02 0.255E+02 -.148E+01 0.317E+01 -.125E+01 -.442E+00 0.364E-02 0.665E-03 -.131E-03
- 0.595E+02 -.659E+02 0.305E+02 -.627E+02 0.677E+02 -.353E+02 0.179E+01 0.129E+01 0.369E+01 -.172E-02 0.374E-02 -.319E-02
- -.347E+00 0.865E+01 -.146E+02 -.708E+01 -.325E+01 0.138E+02 0.798E+01 -.547E+01 0.140E+01 -.394E-02 0.585E-03 -.262E-02
- 0.225E+02 -.773E+01 0.108E+01 -.273E+02 0.142E+02 -.743E+00 0.503E+01 -.669E+01 0.833E-02 -.475E-02 0.316E-03 -.222E-02
- 0.317E+02 -.173E+02 -.182E+02 -.347E+02 0.291E+02 0.154E+02 0.775E+00 -.104E+02 0.591E+01 0.168E-02 0.782E-02 0.400E-03
- -.265E+01 -.175E+01 0.343E+01 -.394E+01 0.247E+01 0.659E+01 0.878E+01 0.885E+00 -.886E+01 -.565E-02 -.422E-02 0.131E-02
- 0.324E+02 -.458E+02 -.321E+01 -.382E+02 0.483E+02 0.125E+01 0.637E+01 -.607E+00 0.167E+01 -.671E-02 -.470E-02 0.297E-02
- 0.545E+01 0.548E+01 -.338E+02 -.119E+02 -.531E+01 0.310E+02 0.704E+01 -.901E+00 0.436E+01 -.220E-02 0.422E-02 0.212E-02
- -.930E+01 -.328E+02 0.449E+02 0.926E+01 0.436E+02 -.464E+02 0.170E+01 -.111E+02 0.159E+01 -.171E-02 0.373E-02 -.197E-02
- 0.460E+01 0.430E+01 -.478E+01 0.250E+01 -.372E+01 0.299E+01 -.784E+01 0.120E+00 0.773E+00 -.373E-02 0.570E-02 0.195E-02
- 0.362E+02 0.616E+01 0.237E+02 -.358E+02 0.467E+01 -.242E+02 -.964E+00 -.131E+02 -.474E+00 -.139E-02 0.560E-03 -.108E-02
- -.143E+00 -.255E+02 0.636E+01 0.313E+01 0.202E+02 -.533E+01 -.366E+01 0.589E+01 -.209E+01 -.420E-02 0.169E-02 -.974E-03
- -.130E+01 -.454E+02 0.490E+02 -.336E+01 0.478E+02 -.506E+02 0.612E+01 -.656E+00 -.116E+01 0.247E-02 0.346E-02 -.478E-02
- -----------------------------------------------------------------------------------------------
- 0.218E+02 -.520E+01 -.456E+01 0.306E-12 0.426E-13 0.568E-13 -.218E+02 0.521E+01 0.452E+01 -.181E-02 0.419E-02 -.174E-02
-
-
- POSITION TOTAL-FORCE (eV/Angst)
- -----------------------------------------------------------------------------------
- 10.16858 7.34992 -8.61424 1.580909 1.743569 -2.274193
- 9.56075 2.36192 -4.06759 0.082770 -1.714994 1.576682
- 9.08318 0.36359 -1.53137 -1.590152 -0.292693 -0.780380
- 10.48296 2.53529 -8.68474 -2.785418 -1.079558 -3.311421
- 9.91924 0.10479 -6.55475 0.832840 -1.339498 1.166484
- 8.76860 5.41632 -1.21479 2.863292 4.222905 1.664225
- 9.78784 5.18581 -6.20973 -0.324293 1.126582 -0.277481
- 4.49886 2.37514 -3.95473 2.713567 -1.953741 0.742687
- 1.77491 4.81214 -3.77570 3.461567 2.619996 -2.356652
- 1.35882 3.26380 -0.98597 -0.433422 -2.559668 -4.006829
- 5.34832 2.45621 -9.44997 2.576183 -1.048731 2.553559
- 2.67977 5.33962 -8.87517 1.268597 0.434576 0.760837
- 5.08106 7.89762 -8.95181 0.870661 -2.665735 -1.476307
- 2.54343 7.96028 -6.54474 0.384666 -2.065252 -0.295599
- 5.07252 5.52124 -6.33373 -3.339572 0.283930 -0.265899
- 4.07568 7.34367 -3.64800 1.568222 2.245414 -1.719557
- 2.23620 10.22916 -4.33430 -1.097121 -2.603108 2.379267
- 1.53690 8.10586 -1.35299 -3.335830 0.744379 -2.826941
- 3.69128 5.41657 -1.10692 1.605429 3.080642 2.366244
- 2.72468 0.09732 -9.22176 -0.518960 -1.127958 -0.754444
- 2.49587 2.89133 -6.69292 2.642565 1.998095 2.834524
- 4.75287 0.30932 -6.71628 2.077281 1.326968 0.323342
- 3.78250 0.17619 -1.48204 5.292232 5.836548 3.741637
- 8.32237 9.97287 -9.55475 -3.143426 2.373314 -2.470842
- 7.06732 9.83704 -4.39267 -0.992349 1.951153 3.290303
- 7.91374 5.04988 -9.27754 -3.009336 -0.202389 -1.083436
- 7.28764 2.82479 -6.65104 -1.226686 -2.442486 -0.734020
- 7.21885 4.99889 -3.92330 -1.721146 1.617177 -0.230095
- 6.52495 2.96080 -1.21547 -1.199484 -4.482583 -4.026121
- 7.51279 8.01067 -6.93611 0.089857 -0.923084 -0.119643
- 9.60938 7.68019 -3.94365 -0.783543 0.888490 4.183444
- 6.59354 7.94314 -1.59299 3.005103 -0.895005 -1.283395
- 10.12719 6.98137 -1.98458 0.334636 -1.360953 1.399730
- 1.26810 6.39822 -7.13188 -2.640333 0.845992 -0.870145
- 11.46023 6.56348 -9.67267 0.492685 -0.440421 -1.699194
- 11.31172 1.51464 -7.19505 0.384035 -0.207446 -0.543495
- 8.09987 4.02806 -2.21415 -1.982881 -2.221429 -2.322843
- 10.38679 1.81046 -2.34830 0.562807 -0.219025 1.788916
- 10.77439 0.91495 -4.89956 -0.248029 2.019560 1.150579
- 9.38537 3.88539 -10.22617 0.132855 -0.468154 2.740702
- 8.90289 3.73971 -7.32853 -0.230879 -1.074762 -1.957028
- 1.90245 1.92614 -9.78538 -1.352183 -0.734879 -0.756375
- 10.56567 6.16965 -4.48995 -0.092671 -0.579726 -1.269733
- 3.45696 3.76129 -4.84867 -1.816639 0.257829 -1.236630
- 2.91579 4.05924 -2.23370 -0.803786 -2.717697 0.320799
- 5.49514 1.44898 -2.50673 -0.901990 -0.675533 1.833214
- 0.13858 4.37310 -0.14812 -1.458060 0.955240 1.037554
- 4.39279 4.43463 -9.87579 -1.773241 -2.116988 -2.369116
- 3.83180 4.22276 -7.57406 -1.450490 -1.361584 2.143579
- 6.14289 1.31287 -7.68671 0.508066 1.907163 -0.073107
- 6.74060 1.24529 -10.15236 -0.331872 1.376228 -0.150667
- 5.80653 1.23799 -5.21286 -0.193614 0.282229 1.867514
- 3.74482 6.68417 -7.80590 -0.145720 -0.266780 -0.506027
- 3.00237 6.40546 -5.25777 1.208241 0.488375 0.174676
- 3.95333 9.03051 -7.78159 -2.030359 2.533156 1.042504
- 6.07491 6.81238 -7.39887 -0.129123 -0.400258 0.839057
- 1.10013 8.86333 -5.60176 -1.068703 0.412450 -1.483275
- 6.22998 6.35840 -9.83448 2.261015 -0.754642 0.645466
- 3.64096 8.91835 -5.08671 0.105041 0.346060 -0.337467
- 2.69436 6.44253 -2.62518 -1.799170 0.009736 0.995890
- 2.21884 6.94584 -0.02793 0.088284 -1.608053 0.483554
- 3.05563 9.14313 -2.43192 -0.990533 -4.914405 -2.235406
- 5.14580 6.61850 -2.00795 -1.503271 -1.468584 -0.064625
- 0.22242 9.47976 -0.59347 2.056466 -0.162484 1.620088
- 0.83083 8.81926 -3.18911 0.593090 1.881042 -0.886060
- 5.46538 6.42376 -4.61815 1.678619 -2.711113 -1.094144
- 4.42296 9.69077 -10.15129 -0.261744 -2.358766 -0.301686
- 11.41831 9.09345 -8.30097 2.290896 0.149894 0.781978
- 3.71626 1.61175 -8.21115 0.551390 -0.603132 1.088908
- 3.21647 1.11010 -5.65827 0.216763 1.703785 -0.328377
- 0.95705 3.96527 -5.40215 0.928105 -3.363280 0.553794
- 3.01838 1.22141 -3.03139 0.138804 1.332278 -1.323304
- 2.50079 1.66386 -0.60185 0.508906 1.307199 1.216329
- 10.55008 4.20576 -2.71857 -1.326271 -1.194678 1.270231
- 11.23678 3.98269 -7.72651 2.712553 1.409570 -1.904224
- 7.75800 8.74016 -0.00630 0.780616 -1.078433 -0.072023
- 9.06406 8.90624 -8.06018 -2.007027 -1.346025 4.957937
- 8.54064 1.27758 -5.57043 -1.094579 0.916799 -1.867861
- 6.05339 3.91896 -5.67068 0.531987 1.013495 0.451164
- 8.64776 4.07040 -4.91687 -0.700674 -3.088293 1.611188
- 8.25147 1.05521 -3.10583 -1.324284 1.929429 -3.640607
- 7.58420 1.12452 -0.46764 0.610696 1.590037 0.265549
- 5.04466 3.93044 -0.45120 0.077934 0.203681 -0.172546
- 5.79818 3.67522 -3.11783 0.809625 2.016564 0.268915
- 9.37678 0.84273 -8.25031 -1.338378 3.142603 -1.039176
- 6.55078 3.80037 -8.31079 0.541589 -0.073200 0.604591
- 7.20203 6.28983 -0.23740 0.243344 -0.183611 0.341524
- 5.59788 9.42205 -1.18549 -2.213394 1.398985 3.139973
- 8.56958 6.23474 -7.94178 2.178742 1.596364 1.157702
- 8.01189 6.18309 -5.53701 0.600382 1.909811 -0.287413
- 6.25852 9.30204 -6.20725 0.549183 -0.725245 1.556118
- 6.64931 8.99787 -8.67070 1.653858 -0.289005 0.130305
- 8.61642 8.86599 -5.30460 -0.747865 0.704751 -1.017049
- 7.92656 6.57976 -2.80962 -0.572431 -2.290357 -1.054984
- 8.26866 8.98956 -2.55828 -0.669840 0.591845 -1.059312
- 5.76462 8.59857 -3.36305 1.453818 1.729537 -2.846110
- -----------------------------------------------------------------------------------
- total drift: 0.009830 0.016753 -0.043235
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
- ---------------------------------------------------
- free energy TOTEN = -2755.42833306 eV
-
- energy without entropy= -2755.42833306 energy(sigma->0) = -2755.42833306
-
-
-
---------------------------------------------------------------------------------------------------------
-
-
- POTLOK: cpu time 0.7643: real time 0.7690
-
-
---------------------------------------------------------------------------------------------------------
-
-
- LOOP+: cpu time 480.6909: real time 487.3090
- 4ORBIT: cpu time 0.0000: real time 0.0000
-
- total amount of memory used by VASP MPI-rank0 162804. kBytes
-=======================================================================
-
- base : 30000. kBytes
- nonlr-proj: 30253. kBytes
- fftplans : 41293. kBytes
- grid : 25778. kBytes
- one-center: 373. kBytes
- wavefun : 35107. kBytes
-
-
-
- General timing and accounting informations for this job:
- ========================================================
-
- Total CPU time used (sec): 486.118
- User time (sec): 466.843
- System time (sec): 19.274
- Elapsed time (sec): 494.001
-
- Maximum memory used (kb): 410144.
- Average memory used (kb): N/A
-
- Minor page faults: 572434
- Major page faults: 4183
- Voluntary context switches: 7026
diff --git a/mace-bench/3rdparty/SevenNet/example_inputs/data/label_1/OUTCAR_3 b/mace-bench/3rdparty/SevenNet/example_inputs/data/label_1/OUTCAR_3
deleted file mode 100644
index d26b7a97737926b23a63f2fed830e5b401b8e57b..0000000000000000000000000000000000000000
--- a/mace-bench/3rdparty/SevenNet/example_inputs/data/label_1/OUTCAR_3
+++ /dev/null
@@ -1,3562 +0,0 @@
- vasp.6.3.2 27Jun22 (build Aug 12 2022 00:53:59) complex
-
- executed on tv2STD date 2022.09.21 13:32:32
- running 32 mpi-ranks, with 1 threads/rank
- distrk: each k-point on 16 cores, 2 groups
- distr: one band on NCORE= 4 cores, 4 groups
-
-
---------------------------------------------------------------------------------------------------------
-
-
- INCAR:
- SYSTEM = HfO2_p21c
- NWRITE = 2 write-flag
- ISTART = 0 job : 0-new, 1-cont, 2-samecut
- ICHARG = 2 charge: 0-wave, 1-file, 2-atom, >10-const
- INIWAV = 1 electr: 0-lowe 1-rand 2-diag
- ENCUT = 500
- PREC = Accurate normal | accurate
- ADDGRID = True
- NELM = 100
- LREAL = Auto real-space projection (.FALSE., .TRUE., On, Auto)
- ALGO = Fast Normal, Fast, Very_Fast
- LWAVE = .F.
- LCHARG = .F.
- NSW = 0
- IBRION = 2 ionic relax: 0-MD, 1-quasi-Newton, 2-CG, 3-Damped MD
- EDIFFG = -0.002
- ISIF = 3 (1:force\=y stress\=trace only ions\=y shape\=n volume\=n)
- ISYM = 1 (1-use symmetry, 0-no symmetry)
- ISMEAR = 0 (-1-Fermi, 1-Methfessel/Paxton)
- SIGMA = 0.05 broadening in eV
- NPAR = 4
- KPAR = 2
- METAGGA = SCAN
-
- POTCAR: PAW_PBE Hf 20Jan2003
- POTCAR: PAW_PBE O 08Apr2002
- POTCAR: PAW_PBE Hf 20Jan2003
- SHA256 = 0bb2207f9a10894133f750b65504b92b8afef976ae770762e0497daaaad8168a Hf/POTCAR
- COPYR = (c) Copyright 20Jan2003 Georg Kresse
- COPYR = This file is part of the software VASP. Any use, copying, and all other rights are regul
- COPYR = If you do not have a valid VASP license, you may not use, copy or distribute this file.
- VRHFIN =Hf: 6s5d
- LEXCH = PE
- EATOM = 75.9011 eV, 5.5786 Ry
-
- TITEL = PAW_PBE Hf 20Jan2003
- LULTRA = F use ultrasoft PP ?
- IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
- RPACOR = 2.500 partial core radius
- POMASS = 178.490; ZVAL = 4.000 mass and valenz
- RCORE = 3.000 outmost cutoff radius
- RWIGS = 3.050; RWIGS = 1.614 wigner-seitz radius (au A)
- ENMAX = 220.334; ENMIN = 165.250 eV
- RCLOC = 2.212 cutoff for local pot
- LCOR = T correct aug charges
- LPAW = T paw PP
- EAUG = 335.116
- DEXC = 0.000
- RMAX = 3.077 core radius for proj-oper
- RAUG = 1.300 factor for augmentation sphere
- RDEP = 3.047 radius for radial grids
- RDEPT = 2.344 core radius for aug-charge
-
- Atomic configuration
- 16 entries
- n l j E occ.
- 1 0 0.50 -65259.4397 2.0000
- 2 0 0.50 -11157.9882 2.0000
- 2 1 1.50 -9795.2113 6.0000
- 3 0 0.50 -2541.4058 2.0000
- 3 1 1.50 -2134.4770 6.0000
- 3 2 2.50 -1653.5418 10.0000
- 4 0 0.50 -510.9575 2.0000
- 4 1 1.50 -377.5023 6.0000
- 4 2 2.50 -205.2085 10.0000
- 4 3 3.50 -15.4905 14.0000
- 5 0 0.50 -65.6020 2.0000
- 5 1 1.50 -34.2798 6.0000
- 5 2 2.50 -1.9877 3.0000
- 6 0 0.50 -4.7357 1.0000
- 6 1 1.50 -1.3606 0.0000
- 5 3 2.50 -1.3606 0.0000
- Description
- l E TYP RCUT TYP RCUT
- 2 -1.9876627 23 2.500
- 2 0.0744703 23 2.500
- 0 -4.7356889 23 2.600
- 0 3.2364747 23 2.600
- 1 -1.3605826 23 3.000
- 1 27.2116520 23 3.000
- local pseudopotential read in
- partial core-charges read in
- partial kinetic energy density read in
- atomic valenz-charges read in
- non local Contribution for L= 2 read in
- real space projection operators read in
- non local Contribution for L= 2 read in
- real space projection operators read in
- non local Contribution for L= 0 read in
- real space projection operators read in
- non local Contribution for L= 0 read in
- real space projection operators read in
- non local Contribution for L= 1 read in
- real space projection operators read in
- non local Contribution for L= 1 read in
- real space projection operators read in
- PAW grid and wavefunctions read in
-
- number of l-projection operators is LMAX = 6
- number of lm-projection operators is LMMAX = 18
-
- POTCAR: PAW_PBE O 08Apr2002
- SHA256 = 818f92134a0a090dccd8ba1447fa70422a3b330e708bb4f08108d8ae51209ddf O/POTCAR
- COPYR = (c) Copyright 08Apr2002 Georg Kresse
- COPYR = This file is part of the software VASP. Any use, copying, and all other rights are regul
- COPYR = If you do not have a valid VASP license, you may not use, copy or distribute this file.
- VRHFIN =O: s2p4
- LEXCH = PE
- EATOM = 432.3788 eV, 31.7789 Ry
-
- TITEL = PAW_PBE O 08Apr2002
- LULTRA = F use ultrasoft PP ?
- IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
- RPACOR = 1.200 partial core radius
- POMASS = 16.000; ZVAL = 6.000 mass and valenz
- RCORE = 1.520 outmost cutoff radius
- RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
- ENMAX = 400.000; ENMIN = 300.000 eV
- ICORE = 2 local potential
- LCOR = T correct aug charges
- LPAW = T paw PP
- EAUG = 605.392
- DEXC = 0.000
- RMAX = 1.553 core radius for proj-oper
- RAUG = 1.300 factor for augmentation sphere
- RDEP = 1.550 radius for radial grids
- RDEPT = 1.329 core radius for aug-charge
-
- Atomic configuration
- 4 entries
- n l j E occ.
- 1 0 0.50 -514.6923 2.0000
- 2 0 0.50 -23.9615 2.0000
- 2 1 0.50 -9.0305 4.0000
- 3 2 1.50 -9.5241 0.0000
- Description
- l E TYP RCUT TYP RCUT
- 0 -23.9615318 23 1.200
- 0 -9.5240782 23 1.200
- 1 -9.0304911 23 1.520
- 1 8.1634956 23 1.520
- 2 -9.5240782 7 1.500
- local pseudopotential read in
- partial core-charges read in
- partial kinetic energy density read in
- kinetic energy density of atom read in
- atomic valenz-charges read in
- non local Contribution for L= 0 read in
- real space projection operators read in
- non local Contribution for L= 0 read in
- real space projection operators read in
- non local Contribution for L= 1 read in
- real space projection operators read in
- non local Contribution for L= 1 read in
- real space projection operators read in
- PAW grid and wavefunctions read in
-
- number of l-projection operators is LMAX = 4
- number of lm-projection operators is LMMAX = 8
-
- Optimization of the real space projectors (new method)
-
- maximal supplied QI-value = 12.47
- optimisation between [QCUT,QGAM] = [ 11.35, 22.82] = [ 36.07,145.88] Ry
- Optimized for a Real-space Cutoff 1.66 Angstroem
-
- l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
- 2 10 11.350 48.111 0.20E-03 0.11E-03 0.41E-06
- 2 10 11.350 40.545 0.19E-03 0.10E-03 0.39E-06
- 0 11 11.350 121.658 0.22E-04 0.19E-04 0.24E-06
- 0 11 11.350 71.177 0.17E-04 0.17E-04 0.23E-06
- 1 11 11.350 14.183 0.25E-03 0.43E-03 0.12E-05
- 1 11 11.350 8.257 0.17E-03 0.29E-03 0.81E-06
- Optimization of the real space projectors (new method)
-
- maximal supplied QI-value = 24.76
- optimisation between [QCUT,QGAM] = [ 11.39, 22.77] = [ 36.31,145.25] Ry
- Optimized for a Real-space Cutoff 1.10 Angstroem
-
- l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
- 0 7 11.387 20.381 0.22E-03 0.48E-03 0.18E-06
- 0 7 11.387 15.268 0.22E-03 0.52E-03 0.19E-06
- 1 7 11.387 5.964 0.22E-03 0.73E-03 0.24E-06
- 1 7 11.387 5.382 0.19E-03 0.60E-03 0.21E-06
- PAW_PBE Hf 20Jan2003 :
- energy of atom 1 EATOM= -75.9011
- kinetic energy error for atom= 0.0007 (will be added to EATOM!!)
- PAW_PBE O 08Apr2002 :
- energy of atom 2 EATOM= -432.3788
- kinetic energy error for atom= 0.0224 (will be added to EATOM!!)
-
-
- POSCAR: name
- positions in direct lattice
- No initial velocities read in
- WARNING: For meta-GGA calculations it is strongly recommended to include
- aspherical contributions to the potential inside the PAW spheres (set
- LASPH = .TRUE.)
-
-
- METAGGA = SCAN LMAXTAU = 0 LMIXTAU = F
-
- exchange correlation table for LEXCH = 8
- RHO(1)= 0.500 N(1) = 2000
- RHO(2)= 100.500 N(2) = 4000
-
-
-
---------------------------------------------------------------------------------------------------------
-
-
- ion position nearest neighbor table
- 1 0.864 0.870 0.753- 76 1.91 68 1.98 34 2.04 77 2.06 35 2.08 87 2.09 89 2.14 14 3.28
- 6 3.35 32 3.36 7 3.42 26 3.44 5 3.55 3 3.74 20 3.76 30 3.78
- 2 0.887 0.406 0.263- 80 1.90 74 1.97 81 2.00 78 2.23 71 2.25 39 2.36 38 2.45 37 2.85
- 10 3.21 27 3.24 9 3.43 17 3.51 5 3.60 7 3.61 25 3.63 21 3.65
- 3 0.878 0.119 0.011- 76 2.03 82 2.04 64 2.08 95 2.15 42 2.27 38 2.32 81 2.47 4 3.09
- 20 3.33 25 3.34 32 3.42 18 3.61 10 3.66 31 3.69 1 3.74
- 4 0.889 0.906 0.221- 82 1.96 42 1.99 40 2.02 85 2.08 75 2.12 47 2.44 36 2.49 3 3.09
- 21 3.19 12 3.35 5 3.38 29 3.41 20 3.51
- 5 0.872 0.655 0.020- 57 2.04 93 2.06 77 2.08 78 2.10 85 2.16 36 2.18 39 2.30 21 3.22
- 17 3.30 4 3.38 24 3.43 30 3.50 27 3.51 1 3.55 2 3.60 14 3.73
- 6 0.874 0.110 0.540- 33 1.84 35 2.01 87 2.07 47 2.13 37 2.22 94 2.31 40 2.49 12 3.03
- 1 3.35 31 3.43 29 3.46 32 3.48 28 3.48 18 3.75 26 3.84
- 7 0.883 0.619 0.539- 43 1.95 89 1.97 34 2.00 71 2.06 41 2.25 90 2.61 75 2.82 80 2.87
- 54 2.89 9 3.07 26 3.23 1 3.42 14 3.47 31 3.53 2 3.61 30 3.64
- 8 0.355 0.399 0.251- 70 1.99 44 1.99 84 2.08 72 2.09 52 2.21 46 2.38 45 2.50 79 2.86
- 21 3.33 9 3.45 15 3.46 22 3.50 17 3.59 25 3.59 29 3.62 10 3.65
- 9 0.126 0.405 0.500- 44 1.95 54 2.00 60 2.03 74 2.25 43 2.27 71 2.28 45 2.53 7 3.07
- 2 3.43 8 3.45 15 3.54 10 3.54 19 3.56 16 3.59 21 3.72 14 3.74
- 10 0.127 0.164 0.258- 73 2.00 45 2.03 74 2.10 38 2.21 72 2.22 47 2.33 42 2.56 48 2.81
- 2 3.21 23 3.29 12 3.46 9 3.54 19 3.60 17 3.62 8 3.65 3 3.66
- 11 0.354 0.854 0.274- 86 1.76 69 2.05 49 2.10 48 2.16 73 2.23 51 2.25 50 2.51 12 3.13
- 27 3.33 15 3.36 24 3.44 23 3.48 22 3.60 20 3.61 21 3.61 10 3.68
- 12 0.109 0.907 0.464- 48 1.90 47 2.04 75 2.05 35 2.06 49 2.12 53 2.39 6 3.03 11 3.13
- 4 3.35 10 3.46 21 3.60 15 3.62 19 3.65 13 3.67
- 13 0.348 0.871 0.736- 53 1.89 67 2.01 61 2.04 58 2.12 56 2.25 92 2.27 55 2.68 20 3.29
- 19 3.36 14 3.45 30 3.49 18 3.54 15 3.57 24 3.58 12 3.67 22 3.77
- 14 0.133 0.650 0.763- 34 1.85 55 2.00 54 2.00 57 2.14 53 2.19 68 2.19 59 2.48 1 3.28
- 20 3.44 13 3.45 7 3.47 15 3.52 22 3.54 16 3.59 17 3.61 5 3.73
- 15 0.359 0.621 0.499- 79 1.91 49 2.06 44 2.18 56 2.22 66 2.25 54 2.32 53 2.69 11 3.36
- 28 3.40 8 3.46 14 3.52 9 3.54 13 3.57 12 3.62 27 3.71 21 3.71
- 16 0.376 0.360 0.751- 66 1.95 59 1.97 96 2.04 60 2.08 63 2.29 62 2.57 32 3.21 18 3.43
- 19 3.50 9 3.59 14 3.59 28 3.59 17 3.69 15 3.75 25 3.83 22 3.87
- 17 0.109 0.400 0.999- 39 1.89 65 1.94 57 1.98 38 2.17 59 2.23 62 2.43 70 2.44 72 2.51
- 18 3.26 5 3.30 2 3.51 21 3.56 8 3.59 14 3.61 10 3.62 16 3.69
- 18 0.135 0.170 0.782- 61 1.95 64 1.99 62 2.07 65 2.14 33 2.23 60 2.24 67 2.89 17 3.26
- 31 3.33 16 3.43 19 3.47 13 3.54 20 3.61 3 3.61 6 3.75 23 3.78
- 19 0.360 0.113 0.525- 63 2.00 61 2.02 83 2.03 48 2.07 45 2.09 58 2.37 60 2.51 84 2.91
- 13 3.36 18 3.47 29 3.48 16 3.50 9 3.56 26 3.60 10 3.60 12 3.65
- 20 0.145 0.890 0.988- 67 1.91 68 1.97 64 2.03 69 2.07 42 2.10 55 2.13 36 2.33 73 2.66
- 13 3.29 3 3.33 22 3.34 14 3.44 4 3.51 11 3.61 18 3.61 23 3.64
- 21 0.105 0.649 0.236- 36 1.79 39 2.06 71 2.24 70 2.27 49 2.33 69 2.33 75 2.33 44 2.64
- 4 3.19 5 3.22 8 3.33 17 3.56 12 3.60 11 3.61 22 3.63 2 3.65
- 22 0.381 0.628 0.008- 55 1.89 91 1.99 70 2.15 50 2.18 92 2.20 52 2.31 69 2.35 59 2.54
- 24 3.25 20 3.34 30 3.35 25 3.38 8 3.50 14 3.54 11 3.60 21 3.63
- 23 0.384 0.104 0.059- 73 2.01 88 2.05 46 2.06 72 2.07 62 2.14 51 2.14 67 2.49 24 3.01
- 10 3.29 11 3.48 29 3.57 20 3.64 8 3.65 18 3.78 32 3.84 17 3.87
- 24 0.567 0.852 0.012- 92 1.93 51 1.99 50 2.05 88 2.05 85 2.33 77 2.38 23 3.01 22 3.25
- 30 3.26 5 3.43 27 3.44 11 3.44 13 3.58
- 25 0.629 0.370 0.026- 81 1.92 52 2.07 91 2.15 95 2.19 96 2.21 46 2.55 78 2.62 3 3.34
- 22 3.38 32 3.51 31 3.53 8 3.59 2 3.63 30 3.67 27 3.80 16 3.83
- 26 0.642 0.858 0.501- 58 1.90 89 2.08 41 2.12 86 2.16 83 2.26 40 2.30 87 2.39 7 3.23
- 27 3.29 1 3.44 29 3.46 19 3.60 11 3.73 30 3.81 13 3.82 6 3.84
- 27 0.637 0.642 0.269- 41 1.80 50 1.91 78 2.08 79 2.09 86 2.18 80 2.34 52 2.51 85 2.52
- 2 3.24 26 3.29 11 3.33 24 3.44 5 3.51 28 3.70 7 3.71 15 3.71
- 28 0.621 0.374 0.500- 84 2.02 66 2.04 80 2.06 94 2.07 37 2.12 79 2.38 90 2.39 29 3.20
- 15 3.40 31 3.42 6 3.48 16 3.59 2 3.69 8 3.69 27 3.70 32 3.81
- 29 0.622 0.131 0.310- 83 1.82 37 1.97 46 2.20 82 2.20 84 2.21 40 2.34 51 2.78 28 3.20
- 4 3.41 26 3.46 6 3.46 19 3.48 23 3.57 8 3.62 25 3.86
- 30 0.624 0.631 0.787- 91 1.91 90 1.97 92 2.05 56 2.07 93 2.12 77 2.45 89 2.50 24 3.26
- 31 3.28 22 3.35 13 3.49 5 3.50 7 3.64 25 3.67 1 3.78 26 3.81
- 31 0.842 0.366 0.753- 43 1.96 65 2.00 90 2.06 94 2.13 95 2.14 93 2.26 33 2.39 30 3.28
- 18 3.33 28 3.42 6 3.43 32 3.49 7 3.53 25 3.53 3 3.69 17 3.76
- 32 0.631 0.136 0.782- 96 1.99 63 2.00 95 2.11 94 2.18 76 2.22 88 2.25 87 2.30 16 3.21
- 1 3.36 3 3.42 6 3.48 31 3.49 25 3.51 28 3.81 23 3.84 19 3.84
- 33 0.983 0.209 0.624- 6 1.84 18 2.23 31 2.39
- 34 0.972 0.706 0.680- 14 1.85 7 2.00 1 2.04
- 35 0.981 0.951 0.619- 6 2.01 12 2.06 1 2.08
- 36 0.039 0.739 0.095- 21 1.79 5 2.18 20 2.33 4 2.49
- 37 0.748 0.229 0.394- 29 1.97 28 2.12 6 2.22 2 2.85
- 38 0.006 0.262 0.098- 17 2.17 10 2.21 3 2.32 2 2.45
- 39 0.027 0.510 0.131- 17 1.89 21 2.06 5 2.30 2 2.36
- 40 0.785 0.964 0.384- 4 2.02 26 2.30 29 2.34 6 2.49
- 41 0.744 0.709 0.381- 27 1.80 26 2.12 7 2.25
- 42 0.029 0.990 0.136- 4 1.99 20 2.10 3 2.27 10 2.56
- 43 0.941 0.456 0.628- 7 1.95 31 1.96 9 2.27
- 44 0.249 0.489 0.399- 9 1.95 8 1.99 15 2.18 21 2.64
- 45 0.266 0.226 0.373- 10 2.03 19 2.09 8 2.50 9 2.53
- 46 0.497 0.223 0.151- 23 2.06 29 2.20 8 2.38 25 2.55
- 47 0.984 0.049 0.369- 12 2.04 6 2.13 10 2.33 4 2.44
- 48 0.266 0.980 0.429- 12 1.90 19 2.07 11 2.16 10 2.81
- 49 0.234 0.746 0.380- 15 2.06 11 2.10 12 2.12 21 2.33
- 50 0.518 0.712 0.133- 27 1.91 24 2.05 22 2.18 11 2.51
- 51 0.503 0.955 0.170- 24 1.99 23 2.14 11 2.25 29 2.78
- 52 0.509 0.491 0.153- 25 2.07 8 2.21 22 2.31 27 2.51
- 53 0.212 0.798 0.652- 13 1.89 14 2.19 12 2.39 15 2.69
- 54 0.168 0.563 0.590- 9 2.00 14 2.00 15 2.32 7 2.89
- 55 0.245 0.716 0.901- 22 1.89 14 2.00 20 2.13 13 2.68
- 56 0.480 0.699 0.651- 30 2.07 15 2.22 13 2.25
- 57 0.046 0.575 0.931- 17 1.98 5 2.04 14 2.14
- 58 0.493 0.924 0.608- 26 1.90 13 2.12 19 2.37
- 59 0.269 0.468 0.881- 16 1.97 17 2.23 14 2.48 22 2.54
- 60 0.224 0.297 0.646- 9 2.03 16 2.08 18 2.24 19 2.51
- 61 0.262 0.052 0.679- 18 1.95 19 2.02 13 2.04
- 62 0.271 0.222 0.915- 18 2.07 23 2.14 17 2.43 16 2.57
- 63 0.484 0.178 0.650- 19 2.00 32 2.00 16 2.29
- 64 0.063 0.067 0.921- 18 1.99 20 2.03 3 2.08
- 65 0.014 0.343 0.852- 17 1.94 31 2.00 18 2.14
- 66 0.451 0.440 0.603- 16 1.95 28 2.04 15 2.25
- 67 0.294 0.951 0.910- 20 1.91 13 2.01 23 2.49 18 2.89
- 68 0.041 0.837 0.841- 20 1.97 1 1.98 14 2.19
- 69 0.242 0.778 0.137- 11 2.05 20 2.07 21 2.33 22 2.35
- 70 0.259 0.517 0.117- 8 1.99 22 2.15 21 2.27 17 2.44
- 71 0.987 0.548 0.375- 7 2.06 21 2.24 2 2.25 9 2.28
- 72 0.269 0.262 0.148- 23 2.07 8 2.09 10 2.22 17 2.51
- 73 0.251 0.027 0.166- 10 2.00 23 2.01 11 2.23 20 2.66
- 74 0.001 0.289 0.383- 2 1.97 10 2.10 9 2.25
- 75 0.985 0.797 0.378- 12 2.05 4 2.12 21 2.33 7 2.82
- 76 0.816 0.018 0.861- 1 1.91 3 2.03 32 2.22
- 77 0.761 0.777 0.886- 1 2.06 5 2.08 24 2.38 30 2.45
- 78 0.760 0.541 0.129- 27 2.08 5 2.10 2 2.23 25 2.62
- 79 0.508 0.560 0.391- 15 1.91 27 2.09 28 2.38 8 2.86
- 80 0.744 0.459 0.380- 2 1.90 28 2.06 27 2.34 7 2.87
- 81 0.796 0.328 0.117- 25 1.92 2 2.00 3 2.47
- 82 0.767 0.058 0.157- 4 1.96 3 2.04 29 2.20
- 83 0.529 0.046 0.423- 29 1.82 19 2.03 26 2.26
- 84 0.487 0.302 0.386- 28 2.02 8 2.08 29 2.21 19 2.91
- 85 0.755 0.797 0.145- 4 2.08 5 2.16 24 2.33 27 2.52
- 86 0.505 0.802 0.360- 11 1.76 26 2.16 27 2.18
- 87 0.748 0.001 0.630- 6 2.07 1 2.09 32 2.30 26 2.39
- 88 0.518 0.026 0.919- 23 2.05 24 2.05 32 2.25
- 89 0.760 0.748 0.639- 7 1.97 26 2.08 1 2.14 30 2.50
- 90 0.708 0.504 0.659- 30 1.97 31 2.06 28 2.39 7 2.61
- 91 0.543 0.538 0.916- 30 1.91 22 1.99 25 2.15
- 92 0.482 0.755 0.887- 24 1.93 30 2.05 22 2.20 13 2.27
- 93 0.799 0.540 0.885- 5 2.06 30 2.12 31 2.26
- 94 0.717 0.259 0.646- 28 2.07 31 2.13 32 2.18 6 2.31
- 95 0.751 0.248 0.884- 32 2.11 31 2.14 3 2.15 25 2.19
- 96 0.517 0.276 0.881- 32 1.99 16 2.04 25 2.21
-
- LATTYP: Found a simple monoclinic cell.
- ALAT = 10.1297860000
- B/A-ratio = 1.0131648388
- C/A-ratio = 1.0379762742
- COS(beta) = -0.1645688048
-
- Lattice vectors:
-
- A1 = ( 10.1297860000, 0.0000000000, 0.0000000000)
- A2 = ( 0.0000000000, 10.2631430000, 0.0000000000)
- A3 = ( -1.7303550000, 0.0000000000, 10.3711190000)
-
-
-Analysis of symmetry for initial positions (statically):
-=====================================================================
- Subroutine PRICEL returns:
- Original cell was already a primitive cell.
-
-
- Routine SETGRP: Setting up the symmetry group for a
- simple monoclinic supercell.
-
-
- Subroutine GETGRP returns: Found 1 space group operations
- (whereof 1 operations were pure point group operations)
- out of a pool of 4 trial point group operations.
-
-
-The static configuration has the point symmetry C_1 .
-
-
-Analysis of symmetry for dynamics (positions and initial velocities):
-=====================================================================
- Subroutine PRICEL returns:
- Original cell was already a primitive cell.
-
-
- Routine SETGRP: Setting up the symmetry group for a
- simple monoclinic supercell.
-
-
- Subroutine GETGRP returns: Found 1 space group operations
- (whereof 1 operations were pure point group operations)
- out of a pool of 4 trial point group operations.
-
-
-The dynamic configuration has the point symmetry C_1 .
-
-
-Analysis of constrained symmetry for selective dynamics:
-=====================================================================
- Subroutine PRICEL returns:
- Original cell was already a primitive cell.
-
-
- Routine SETGRP: Setting up the symmetry group for a
- simple monoclinic supercell.
-
-
- Subroutine GETGRP returns: Found 1 space group operations
- (whereof 1 operations were pure point group operations)
- out of a pool of 4 trial point group operations.
-
-
-The constrained configuration has the point symmetry C_1 .
-
-
- Subroutine INISYM returns: Found 1 space group operations
- (whereof 1 operations are pure point group operations),
- and found 1 'primitive' translations
-
-
-----------------------------------------------------------------------------------------
-
- Primitive cell
-
- volume of cell : 1078.2172
-
- direct lattice vectors reciprocal lattice vectors
- 10.129786000 0.000000000 0.000000000 0.098718769 0.000000000 0.016470596
- 1.730355000 0.000000000-10.371119000 0.000000000 0.000000000 -0.096421611
- 0.000000000 10.263143000 0.000000000 0.000000000 0.097436039 0.000000000
-
- length of vectors
- 10.129786000 10.514477530 10.263143000 0.100083344 0.096421611 0.097436039
-
- position of ions in fractional coordinates (direct lattice)
- 0.863886590 0.870249460 0.753164810
- 0.887247170 0.405810630 0.263149520
- 0.877779700 0.118731220 0.011492980
- 0.889117110 0.906193740 0.221042320
- 0.871835780 0.654737310 0.020464330
- 0.874022500 0.110222620 0.540162250
- 0.883136670 0.618972220 0.539209830
- 0.354584820 0.399436190 0.251148730
- 0.125830810 0.404925910 0.500448810
- 0.127001550 0.164422130 0.258457300
- 0.354415510 0.854048540 0.274201060
- 0.109350960 0.907431470 0.464079870
- 0.348284690 0.871276320 0.736126800
- 0.132955470 0.649703910 0.763006880
- 0.358859250 0.621254450 0.499384500
- 0.376487490 0.360229980 0.750869800
- 0.108910110 0.399622120 0.999243930
- 0.134533870 0.169718740 0.782428760
- 0.359813480 0.113212790 0.525375540
- 0.145320230 0.889634940 0.987866080
- 0.104511960 0.648570360 0.235703800
- 0.381366340 0.627768940 0.008288790
- 0.383868610 0.103926800 0.058694010
- 0.566910020 0.851747380 0.012244320
- 0.629451780 0.370358510 0.026120260
- 0.642096040 0.857766160 0.500884470
- 0.637027340 0.641702250 0.269492790
- 0.620717720 0.373612100 0.499698590
- 0.621735680 0.131246130 0.310144440
- 0.624463990 0.631271610 0.787335180
- 0.842207330 0.365558520 0.752766360
- 0.630544780 0.136187260 0.781757430
- 0.982624600 0.208800280 0.624176140
- 0.972230940 0.705633180 0.679741860
- 0.980721730 0.950764630 0.619349830
- 0.039356770 0.738659640 0.095163620
- 0.748045360 0.229329480 0.393919660
- 0.005640630 0.262192590 0.097577130
- 0.027158920 0.510391260 0.131261570
- 0.785120140 0.963527390 0.384118800
- 0.744432360 0.709226940 0.381178200
- 0.029126350 0.989716960 0.135962890
- 0.941423220 0.455678280 0.628269290
- 0.249382580 0.488595930 0.398664800
- 0.266256850 0.226039560 0.373396050
- 0.496517660 0.223446630 0.150777810
- 0.984008080 0.048531290 0.368647700
- 0.265839500 0.980031310 0.428516860
- 0.234436140 0.746220150 0.380295870
- 0.518337260 0.711565920 0.132947760
- 0.502690170 0.954556030 0.169810900
- 0.508642420 0.491070120 0.153458710
- 0.212055800 0.798347310 0.651868560
- 0.167541570 0.562581000 0.589797050
- 0.244534270 0.715545730 0.900795730
- 0.480297820 0.698784020 0.650569170
- 0.045862780 0.575445610 0.931073150
- 0.493382700 0.924426090 0.607800030
- 0.268515390 0.467989090 0.881439850
- 0.224319650 0.297359590 0.645832660
- 0.261811200 0.051891330 0.678979410
- 0.270522180 0.222245300 0.914788240
- 0.484483090 0.178036300 0.650138570
- 0.062892350 0.066861960 0.920786660
- 0.014172260 0.342838360 0.851977650
- 0.450986280 0.439598300 0.602503300
- 0.293574980 0.951444170 0.910260550
- 0.040554290 0.837193340 0.841242850
- 0.241695520 0.778453820 0.137335950
- 0.259481630 0.516935540 0.117182430
- 0.986524560 0.547734530 0.375332780
- 0.269377360 0.261857670 0.147761190
- 0.251435370 0.026747510 0.166197600
- 0.001122760 0.289145120 0.382820890
- 0.984668560 0.797316720 0.378462450
- 0.815660790 0.018295010 0.860849740
- 0.761210720 0.777362640 0.886139720
- 0.759524330 0.541190900 0.128893170
- 0.508326300 0.560030760 0.390548050
- 0.743996870 0.459357380 0.380428390
- 0.795815140 0.328016870 0.117481010
- 0.766798470 0.057527920 0.157019550
- 0.528511440 0.045504340 0.422957630
- 0.487096250 0.302239500 0.386420340
- 0.754747140 0.796565820 0.144838170
- 0.504731730 0.801885210 0.359602750
- 0.747789060 0.001314150 0.629869920
- 0.517962040 0.025941640 0.918873020
- 0.759995870 0.748012700 0.639459000
- 0.708213900 0.504074230 0.658809390
- 0.543048910 0.537504280 0.916004830
- 0.482104640 0.755231190 0.886744210
- 0.799462080 0.539875480 0.884906720
- 0.717078630 0.258751270 0.646020680
- 0.751130000 0.247720080 0.883919400
- 0.516712220 0.275538000 0.880630080
-
- ion indices of the primitive-cell ions
- primitive index ion index
- 1 1
- 2 2
- 3 3
- 4 4
- 5 5
- 6 6
- 7 7
- 8 8
- 9 9
- 10 10
- 11 11
- 12 12
- 13 13
- 14 14
- 15 15
- 16 16
- 17 17
- 18 18
- 19 19
- 20 20
- 21 21
- 22 22
- 23 23
- 24 24
- 25 25
- 26 26
- 27 27
- 28 28
- 29 29
- 30 30
- 31 31
- 32 32
- 33 33
- 34 34
- 35 35
- 36 36
- 37 37
- 38 38
- 39 39
- 40 40
- 41 41
- 42 42
- 43 43
- 44 44
- 45 45
- 46 46
- 47 47
- 48 48
- 49 49
- 50 50
- 51 51
- 52 52
- 53 53
- 54 54
- 55 55
- 56 56
- 57 57
- 58 58
- 59 59
- 60 60
- 61 61
- 62 62
- 63 63
- 64 64
- 65 65
- 66 66
- 67 67
- 68 68
- 69 69
- 70 70
- 71 71
- 72 72
- 73 73
- 74 74
- 75 75
- 76 76
- 77 77
- 78 78
- 79 79
- 80 80
- 81 81
- 82 82
- 83 83
- 84 84
- 85 85
- 86 86
- 87 87
- 88 88
- 89 89
- 90 90
- 91 91
- 92 92
- 93 93
- 94 94
- 95 95
- 96 96
-
-----------------------------------------------------------------------------------------
-
-
-
- KPOINTS: Auto k-point
-
-Automatic generation of k-mesh.
- Grid dimensions read from file:
- generate k-points for: 2 2 2
-
- Generating k-lattice:
-
- Cartesian coordinates Fractional coordinates (reciprocal lattice)
- 0.049359384 0.000000000 0.008235298 0.500000000 0.000000000 0.000000000
- 0.000000000 0.000000000 -0.048210805 0.000000000 0.500000000 0.000000000
- 0.000000000 0.048718019 0.000000000 0.000000000 0.000000000 0.500000000
-
- Length of vectors
- 0.050041672 0.048210805 0.048718019
-
- Shift w.r.t. Gamma in fractional coordinates (k-lattice)
- 0.500000000 0.500000000 0.500000000
-
-
- Subroutine IBZKPT returns following result:
- ===========================================
-
- Found 4 irreducible k-points:
-
- Following reciprocal coordinates:
- Coordinates Weight
- 0.250000 0.250000 0.250000 2.000000
- -0.250000 -0.250000 0.250000 2.000000
- -0.250000 0.250000 0.250000 2.000000
- 0.250000 -0.250000 0.250000 2.000000
-
- Following cartesian coordinates:
- Coordinates Weight
- 0.024680 0.024359 -0.019988 2.000000
- -0.024680 0.024359 0.019988 2.000000
- -0.024680 0.024359 -0.028223 2.000000
- 0.024680 0.024359 0.028223 2.000000
-
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
- Dimension of arrays:
- k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 308
- number of dos NEDOS = 301 number of ions NIONS = 96
- non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
- total plane-waves NPLWV = 512000
- max r-space proj IRMAX = 9139 max aug-charges IRDMAX= 255251
- dimension x,y,z NGX = 80 NGY = 80 NGZ = 80
- dimension x,y,z NGXF= 160 NGYF= 160 NGZF= 160
- support grid NGXF= 320 NGYF= 320 NGZF= 320
- ions per type = 32 64
- NGX,Y,Z is equivalent to a cutoff of 13.13, 12.65, 12.96 a.u.
- NGXF,Y,Z is equivalent to a cutoff of 26.26, 25.30, 25.92 a.u.
-
- SYSTEM = HfO2_p21c
- POSCAR = name
-
- Startparameter for this run:
- NWRITE = 2 write-flag & timer
- PREC = accura normal or accurate (medium, high low for compatibility)
- ISTART = 0 job : 0-new 1-cont 2-samecut
- ICHARG = 2 charge: 1-file 2-atom 10-const
- ISPIN = 1 spin polarized calculation?
- LNONCOLLINEAR = F non collinear calculations
- LSORBIT = F spin-orbit coupling
- INIWAV = 1 electr: 0-lowe 1-rand 2-diag
- LASPH = F aspherical Exc in radial PAW
- Electronic Relaxation 1
- ENCUT = 500.0 eV 36.75 Ry 6.06 a.u. 18.47 19.17 18.71*2*pi/ulx,y,z
- ENINI = 500.0 initial cutoff
- ENAUG = 605.4 eV augmentation charge cutoff
- NELM = 100; NELMIN= 2; NELMDL= -5 # of ELM steps
- EDIFF = 0.1E-03 stopping-criterion for ELM
- LREAL = T real-space projection
- NLSPLINE = F spline interpolate recip. space projectors
- LCOMPAT= F compatible to vasp.4.4
- GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
- LMAXPAW = -100 max onsite density
- LMAXMIX = 2 max onsite mixed and CHGCAR
- VOSKOWN= 0 Vosko Wilk Nusair interpolation
- ROPT = -0.00025 -0.00025
- Ionic relaxation
- EDIFFG = -.2E-02 stopping-criterion for IOM
- NSW = 0 number of steps for IOM
- NBLOCK = 1; KBLOCK = 1 inner block; outer block
- IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
- NFREE = 1 steps in history (QN), initial steepest desc. (CG)
- ISIF = 3 stress and relaxation
- IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
- ISYM = 1 0-nonsym 1-usesym 2-fastsym
- LCORR = T Harris-Foulkes like correction to forces
-
- POTIM = 0.5000 time-step for ionic-motion
- TEIN = 0.0 initial temperature
- TEBEG = 0.0; TEEND = 0.0 temperature during run
- SMASS = -3.00 Nose mass-parameter (am)
- estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.234E-26a.u.
- SCALEE = 1.0000 scale energy and forces
- NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
- PSTRESS= 0.0 pullay stress
-
- Mass of Ions in am
- POMASS = 178.49 16.00
- Ionic Valenz
- ZVAL = 4.00 6.00
- Atomic Wigner-Seitz radii
- RWIGS = -1.00 -1.00
- virtual crystal weights
- VCA = 1.00 1.00
- NELECT = 512.0000 total number of electrons
- NUPDOWN= -1.0000 fix difference up-down
-
- DOS related values:
- EMIN = 10.00; EMAX =-10.00 energy-range for DOS
- EFERMI = 0.00
- ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
-
- Electronic relaxation 2 (details)
- IALGO = 68 algorithm
- LDIAG = T sub-space diagonalisation (order eigenvalues)
- LSUBROT= F optimize rotation matrix (better conditioning)
- TURBO = 0 0=normal 1=particle mesh
- IRESTART = 0 0=no restart 2=restart with 2 vectors
- NREBOOT = 0 no. of reboots
- NMIN = 0 reboot dimension
- EREF = 0.00 reference energy to select bands
- IMIX = 4 mixing-type and parameters
- AMIX = 0.40; BMIX = 1.00
- AMIX_MAG = 1.60; BMIX_MAG = 1.00
- AMIN = 0.10
- WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
-
- Intra band minimization:
- WEIMIN = 0.0000 energy-eigenvalue tresh-hold
- EBREAK = 0.81E-07 absolut break condition
- DEPER = 0.30 relativ break condition
-
- TIME = 0.40 timestep for ELM
-
- volume/ion in A,a.u. = 11.23 75.79
- Fermi-wavevector in a.u.,A,eV,Ry = 1.277211 2.413579 22.194756 1.631269
- Thomas-Fermi vector in A = 2.409824
-
- Write flags
- LWAVE = F write WAVECAR
- LDOWNSAMPLE = F k-point downsampling of WAVECAR
- LCHARG = F write CHGCAR
- LVTOT = F write LOCPOT, total local potential
- LVHAR = F write LOCPOT, Hartree potential only
- LELF = F write electronic localiz. function (ELF)
- LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
-
-
- Dipole corrections
- LMONO = F monopole corrections only (constant potential shift)
- LDIPOL = F correct potential (dipole corrections)
- IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
- EPSILON= 1.0000000 bulk dielectric constant
-
- Exchange correlation treatment:
- GGA = -- GGA type
- LEXCH = 8 internal setting for exchange type
- LIBXC = F Libxc
- VOSKOWN = 0 Vosko Wilk Nusair interpolation
- LHFCALC = F Hartree Fock is set to
- LHFONE = F Hartree Fock one center treatment
- AEXX = 0.0000 exact exchange contribution
-
- Linear response parameters
- LEPSILON= F determine dielectric tensor
- LRPA = F only Hartree local field effects (RPA)
- LNABLA = F use nabla operator in PAW spheres
- LVEL = F velocity operator in full k-point grid
- CSHIFT =0.1000 complex shift for real part using Kramers Kronig
- OMEGAMAX= -1.0 maximum frequency
- DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
- RTIME = -0.100 relaxation time in fs
- (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
- DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
-
- Optional k-point grid parameters
- LKPOINTS_OPT = F use optional k-point grid
- KPOINTS_OPT_MODE= 1 mode for optional k-point grid
-
- Orbital magnetization related:
- ORBITALMAG= F switch on orbital magnetization
- LCHIMAG = F perturbation theory with respect to B field
- DQ = 0.001000 dq finite difference perturbation B field
- LLRAUG = F two centre corrections for induced B field
-
-
-
---------------------------------------------------------------------------------------------------------
-
-
- Static calculation
- charge density and potential will be updated during run
- non-spin polarized calculation
- RMM-DIIS sequential band-by-band and
- variant of blocked Davidson during initial phase
- perform sub-space diagonalisation
- before iterative eigenvector-optimisation
- modified Broyden-mixing scheme, WC = 100.0
- initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
- Hartree-type preconditioning will be used
- using additional bands 52
- real space projection scheme for non local part
- use partial core corrections
- calculate Harris-corrections to forces
- (improved forces if not selfconsistent)
- use gradient corrections
- use of overlap-Matrix (Vanderbilt PP)
- Gauss-broadening in eV SIGMA = 0.05
-
-
---------------------------------------------------------------------------------------------------------
-
-
- energy-cutoff : 500.00
- volume of cell : 1078.22
- direct lattice vectors reciprocal lattice vectors
- 10.129786000 0.000000000 0.000000000 0.098718769 0.000000000 0.016470596
- 1.730355000 0.000000000-10.371119000 0.000000000 0.000000000 -0.096421611
- 0.000000000 10.263143000 0.000000000 0.000000000 0.097436039 0.000000000
-
- length of vectors
- 10.129786000 10.514477530 10.263143000 0.100083344 0.096421611 0.097436039
-
-
-
- k-points in units of 2pi/SCALE and weight: Auto k-point
- 0.02467969 0.02435901 -0.01998775 0.250
- -0.02467969 0.02435901 0.01998775 0.250
- -0.02467969 0.02435901 -0.02822305 0.250
- 0.02467969 0.02435901 0.02822305 0.250
-
- k-points in reciprocal lattice and weights: Auto k-point
- 0.25000000 0.25000000 0.25000000 0.250
- -0.25000000 -0.25000000 0.25000000 0.250
- -0.25000000 0.25000000 0.25000000 0.250
- 0.25000000 -0.25000000 0.25000000 0.250
-
- position of ions in fractional coordinates (direct lattice)
- 0.86388659 0.87024946 0.75316481
- 0.88724717 0.40581063 0.26314952
- 0.87777970 0.11873122 0.01149298
- 0.88911711 0.90619374 0.22104232
- 0.87183578 0.65473731 0.02046433
- 0.87402250 0.11022262 0.54016225
- 0.88313667 0.61897222 0.53920983
- 0.35458482 0.39943619 0.25114873
- 0.12583081 0.40492591 0.50044881
- 0.12700155 0.16442213 0.25845730
- 0.35441551 0.85404854 0.27420106
- 0.10935096 0.90743147 0.46407987
- 0.34828469 0.87127632 0.73612680
- 0.13295547 0.64970391 0.76300688
- 0.35885925 0.62125445 0.49938450
- 0.37648749 0.36022998 0.75086980
- 0.10891011 0.39962212 0.99924393
- 0.13453387 0.16971874 0.78242876
- 0.35981348 0.11321279 0.52537554
- 0.14532023 0.88963494 0.98786608
- 0.10451196 0.64857036 0.23570380
- 0.38136634 0.62776894 0.00828879
- 0.38386861 0.10392680 0.05869401
- 0.56691002 0.85174738 0.01224432
- 0.62945178 0.37035851 0.02612026
- 0.64209604 0.85776616 0.50088447
- 0.63702734 0.64170225 0.26949279
- 0.62071772 0.37361210 0.49969859
- 0.62173568 0.13124613 0.31014444
- 0.62446399 0.63127161 0.78733518
- 0.84220733 0.36555852 0.75276636
- 0.63054478 0.13618726 0.78175743
- 0.98262460 0.20880028 0.62417614
- 0.97223094 0.70563318 0.67974186
- 0.98072173 0.95076463 0.61934983
- 0.03935677 0.73865964 0.09516362
- 0.74804536 0.22932948 0.39391966
- 0.00564063 0.26219259 0.09757713
- 0.02715892 0.51039126 0.13126157
- 0.78512014 0.96352739 0.38411880
- 0.74443236 0.70922694 0.38117820
- 0.02912635 0.98971696 0.13596289
- 0.94142322 0.45567828 0.62826929
- 0.24938258 0.48859593 0.39866480
- 0.26625685 0.22603956 0.37339605
- 0.49651766 0.22344663 0.15077781
- 0.98400808 0.04853129 0.36864770
- 0.26583950 0.98003131 0.42851686
- 0.23443614 0.74622015 0.38029587
- 0.51833726 0.71156592 0.13294776
- 0.50269017 0.95455603 0.16981090
- 0.50864242 0.49107012 0.15345871
- 0.21205580 0.79834731 0.65186856
- 0.16754157 0.56258100 0.58979705
- 0.24453427 0.71554573 0.90079573
- 0.48029782 0.69878402 0.65056917
- 0.04586278 0.57544561 0.93107315
- 0.49338270 0.92442609 0.60780003
- 0.26851539 0.46798909 0.88143985
- 0.22431965 0.29735959 0.64583266
- 0.26181120 0.05189133 0.67897941
- 0.27052218 0.22224530 0.91478824
- 0.48448309 0.17803630 0.65013857
- 0.06289235 0.06686196 0.92078666
- 0.01417226 0.34283836 0.85197765
- 0.45098628 0.43959830 0.60250330
- 0.29357498 0.95144417 0.91026055
- 0.04055429 0.83719334 0.84124285
- 0.24169552 0.77845382 0.13733595
- 0.25948163 0.51693554 0.11718243
- 0.98652456 0.54773453 0.37533278
- 0.26937736 0.26185767 0.14776119
- 0.25143537 0.02674751 0.16619760
- 0.00112276 0.28914512 0.38282089
- 0.98466856 0.79731672 0.37846245
- 0.81566079 0.01829501 0.86084974
- 0.76121072 0.77736264 0.88613972
- 0.75952433 0.54119090 0.12889317
- 0.50832630 0.56003076 0.39054805
- 0.74399687 0.45935738 0.38042839
- 0.79581514 0.32801687 0.11748101
- 0.76679847 0.05752792 0.15701955
- 0.52851144 0.04550434 0.42295763
- 0.48709625 0.30223950 0.38642034
- 0.75474714 0.79656582 0.14483817
- 0.50473173 0.80188521 0.35960275
- 0.74778906 0.00131415 0.62986992
- 0.51796204 0.02594164 0.91887302
- 0.75999587 0.74801270 0.63945900
- 0.70821390 0.50407423 0.65880939
- 0.54304891 0.53750428 0.91600483
- 0.48210464 0.75523119 0.88674421
- 0.79946208 0.53987548 0.88490672
- 0.71707863 0.25875127 0.64602068
- 0.75113000 0.24772008 0.88391940
- 0.51671222 0.27553800 0.88063008
-
- position of ions in cartesian coordinates (Angst):
- 10.25682679 7.72983815 -9.02546071
- 9.68982041 2.70074115 -4.20871034
- 9.09716768 0.11795410 -1.23137561
- 10.57460292 2.26858894 -9.39824311
- 9.96443786 0.21002835 -6.79035856
- 9.04438515 5.54376241 -1.14313191
- 10.01702715 5.53398759 -6.41943455
- 4.28303475 2.57757533 -4.14260026
- 1.97530475 5.13617770 -4.19953480
- 1.57100718 2.65258423 -1.70524148
- 5.06796043 2.81416469 -8.85743904
- 2.67788040 4.76291807 -9.41107976
- 5.03566671 7.55497461 -9.03611040
- 2.47102887 7.83084872 -6.73815657
- 4.71015815 5.12525454 -6.44310383
- 4.43706345 7.70628413 -3.73598799
- 1.79472424 10.25538335 -4.14452856
- 1.65647298 8.03017825 -1.76017325
- 3.84073187 5.39200430 -1.17414332
- 3.01144710 10.13861084 -9.22650983
- 2.18094075 2.41906181 -6.72640038
- 4.94942254 0.08506904 -6.51066638
- 4.06833713 0.60238502 -1.07783721
- 7.21650252 0.12566521 -8.83357344
- 7.01706353 0.26807596 -3.84103218
- 7.98853544 5.14064894 -8.89599492
- 7.56332333 2.76584304 -6.65517040
- 6.93421924 5.12847809 -3.87477555
- 6.52515178 3.18305674 -1.36116923
- 7.41801057 8.08053354 -6.54699299
- 9.16392603 7.72574880 -3.79125091
- 6.62293599 8.02328830 -1.41241428
- 10.31507552 6.40600898 -2.16549255
- 11.06948727 6.97628791 -7.31820568
- 11.57966158 6.35647587 -9.86049312
- 1.67681906 0.97667784 -7.66072703
- 7.97436083 4.04285380 -2.37840333
- 0.51082463 1.00144804 -2.71923055
- 1.15827212 1.34715626 -5.29332849
- 9.62034344 3.94226617 -9.99285722
- 8.76815488 3.91208638 -7.35547699
- 2.00760538 1.39540658-10.26447237
- 10.32490094 6.44801757 -4.72589367
- 3.37163658 4.09155385 -5.06728653
- 3.08825359 3.83221706 -2.34428318
- 5.41625963 1.54745423 -2.31739159
- 10.05176763 3.78348406 -0.50332378
- 4.38869932 4.39792981-10.16402134
- 3.66601370 3.90303090 -7.73913798
- 6.48190717 1.36446187 -7.37973483
- 6.74386465 1.74279355 -9.89981418
- 6.00216450 1.57496869 -5.09294665
- 3.52950413 6.69022025 -8.27975496
- 2.67062510 6.05317147 -5.83459450
- 3.71522796 9.24499539 -7.42100992
- 6.07445856 6.67688442 -7.24717223
- 1.46030534 9.55573688 -5.96801490
- 6.59744647 6.23793862 -9.58733299
- 3.52979070 9.04634323 -4.85357054
- 2.78684770 6.62827294 -3.08395169
- 2.74188185 6.96846278 -0.53817116
- 3.12489506 9.38860252 -2.30493245
- 5.21577602 6.67246511 -1.84643565
- 0.75278097 9.45016516 -0.69343334
- 0.73679403 8.74396845 -3.55561743
- 5.32905562 6.18357753 -4.55912628
- 4.62018790 9.34213419 -9.86754071
- 1.85944796 8.63379567 -8.68263176
- 3.79532535 1.40949849 -8.07343720
- 3.52297538 1.20266004 -5.36120000
- 10.94105786 3.85209399 -5.68061999
- 3.18184174 1.51649422 -2.71575706
- 2.59326918 1.70570974 -0.27740161
- 0.51169702 3.92894554 -2.99875845
- 11.35412277 3.88421424 -8.26906658
- 8.29412611 8.83502398 -0.18973973
- 9.05601503 9.09457866 -8.06212045
- 8.63027130 1.32284904 -5.61275523
- 6.11828866 4.00825049 -5.80814566
- 8.33138042 3.90439097 -4.76405005
- 8.62902269 1.20572441 -3.40190199
- 7.86704813 1.61151410 -0.59662890
- 5.43244645 4.34087464 -0.47193093
- 5.45716240 3.96588721 -3.13456182
- 9.02376866 1.48649485 -8.26127891
- 6.50037049 3.69065445 -8.31644694
- 7.57721710 6.46444506 -0.01362921
- 5.29173287 9.43052520 -0.26904384
- 8.99292304 6.56285916 -7.75772873
- 8.04628261 6.76145498 -5.22781382
- 6.43104246 9.40108856 -5.57452085
- 6.19043490 9.10078263 -7.83259254
- 9.03255602 9.08192421 -5.59911285
- 7.71158462 6.63020262 -2.68354021
- 8.03742984 9.07179120 -2.56913443
- 5.71096277 9.03803244 -2.85763739
-
-
-
---------------------------------------------------------------------------------------------------------
-
-
- k-point 1 : 0.2500 0.2500 0.2500 plane waves: 27363
- k-point 2 : -0.2500-0.2500 0.2500 plane waves: 27363
- k-point 3 : -0.2500 0.2500 0.2500 plane waves: 27374
- k-point 4 : 0.2500-0.2500 0.2500 plane waves: 27374
-
- maximum and minimum number of plane-waves per node : 6889 6813
-
- maximum number of plane-waves: 27374
- maximum index in each direction:
- IXMAX= 18 IYMAX= 19 IZMAX= 18
- IXMIN= -18 IYMIN= -19 IZMIN= -18
-
-
- real space projection operators:
- total allocation : 49876.00 KBytes
- max/ min on nodes : 12473.34 12463.27
-
-
- parallel 3D FFT for wavefunctions:
- minimum data exchange during FFTs selected (reduces bandwidth)
- parallel 3D FFT for charge:
- minimum data exchange during FFTs selected (reduces bandwidth)
-
-
- total amount of memory used by VASP MPI-rank0 162781. kBytes
-=======================================================================
-
- base : 30000. kBytes
- nonlr-proj: 30230. kBytes
- fftplans : 41293. kBytes
- grid : 25778. kBytes
- one-center: 373. kBytes
- wavefun : 35107. kBytes
-
- INWAV: cpu time 0.0000: real time 0.0002
- Broyden mixing: mesh for mixing (old mesh)
- NGX = 37 NGY = 39 NGZ = 37
- (NGX =160 NGY =160 NGZ =160)
- gives a total of 53391 points
-
- initial charge density was supplied:
- charge density of overlapping atoms calculated
- number of electron 512.0000000 magnetization
- keeping initial charge density in first step
-
-
---------------------------------------------------------------------------------------------------------
-
-
- Maximum index for non-local projection operator 2220
- Maximum index for augmentation-charges 15778 (set IRDMAX)
-
-
---------------------------------------------------------------------------------------------------------
-
-
- First call to EWALD: gamma= 0.173
- Maximum number of real-space cells 3x 3x 3
- Maximum number of reciprocal cells 3x 3x 3
-
- FEWALD: cpu time 0.0053: real time 0.0053
-
-
---------------------------------------- Iteration 1( 1) ---------------------------------------
-
-
- POTLOK: cpu time 0.4241: real time 0.4266
- SETDIJ: cpu time 0.3765: real time 0.3789
- EDDAV: cpu time 15.8292: real time 15.9693
- DOS: cpu time 0.0014: real time 0.0014
- --------------------------------------------
- LOOP: cpu time 16.6312: real time 16.7763
-
- eigenvalue-minimisations : 2464
- total energy-change (2. order) : 0.1369016E+04 (-0.2723344E+05)
- number of electron 512.0000000 magnetization
- augmentation part 512.0000000 magnetization
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1957.98898647
- Ewald energy TEWEN = -24596.82224917
- -Hartree energ DENC = -7629.84757714
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 592.84660713
- PAW double counting = 25569.98736858 -25757.03612884
- entropy T*S EENTRO = -0.03409210
- eigenvalues EBANDS = 1132.31022915
- atomic energy EATOM = 30099.62314931
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = 1369.01629340 eV
-
- energy without entropy = 1369.05038550 energy(sigma->0) = 1369.03333945
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 2) ---------------------------------------
-
-
- EDDAV: cpu time 19.1868: real time 19.5887
- DOS: cpu time 0.0021: real time 0.0021
- --------------------------------------------
- LOOP: cpu time 19.1889: real time 19.5908
-
- eigenvalue-minimisations : 3048
- total energy-change (2. order) :-0.4103089E+04 (-0.3985645E+04)
- number of electron 512.0000000 magnetization
- augmentation part 512.0000000 magnetization
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1957.98898647
- Ewald energy TEWEN = -24596.82224917
- -Hartree energ DENC = -7629.84757714
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 592.84660713
- PAW double counting = 25569.98736858 -25757.03612884
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -2970.81334564
- atomic energy EATOM = 30099.62314931
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -2734.07318929 eV
-
- energy without entropy = -2734.07318929 energy(sigma->0) = -2734.07318929
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 3) ---------------------------------------
-
-
- EDDAV: cpu time 17.9710: real time 18.1405
- DOS: cpu time 0.0021: real time 0.0021
- --------------------------------------------
- LOOP: cpu time 17.9731: real time 18.1427
-
- eigenvalue-minimisations : 2880
- total energy-change (2. order) :-0.2946291E+03 (-0.2927052E+03)
- number of electron 512.0000000 magnetization
- augmentation part 512.0000000 magnetization
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1957.98898647
- Ewald energy TEWEN = -24596.82224917
- -Hartree energ DENC = -7629.84757714
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 592.84660713
- PAW double counting = 25569.98736858 -25757.03612884
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -3265.44241028
- atomic energy EATOM = 30099.62314931
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -3028.70225393 eV
-
- energy without entropy = -3028.70225393 energy(sigma->0) = -3028.70225393
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 4) ---------------------------------------
-
-
- EDDAV: cpu time 18.8961: real time 19.0951
- DOS: cpu time 0.0007: real time 0.0007
- --------------------------------------------
- LOOP: cpu time 18.8968: real time 19.0958
-
- eigenvalue-minimisations : 2952
- total energy-change (2. order) :-0.6735371E+01 (-0.6709904E+01)
- number of electron 512.0000000 magnetization
- augmentation part 512.0000000 magnetization
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1957.98898647
- Ewald energy TEWEN = -24596.82224917
- -Hartree energ DENC = -7629.84757714
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 592.84660713
- PAW double counting = 25569.98736858 -25757.03612884
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -3272.17778176
- atomic energy EATOM = 30099.62314931
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -3035.43762541 eV
-
- energy without entropy = -3035.43762541 energy(sigma->0) = -3035.43762541
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 5) ---------------------------------------
-
-
- EDDAV: cpu time 18.8615: real time 19.8589
- DOS: cpu time 0.0007: real time 0.0007
- CHARGE: cpu time 1.7750: real time 1.7950
- MIXING: cpu time 0.7968: real time 0.8105
- --------------------------------------------
- LOOP: cpu time 21.4339: real time 22.4651
-
- eigenvalue-minimisations : 2880
- total energy-change (2. order) :-0.1728229E+00 (-0.1724674E+00)
- number of electron 512.0000002 magnetization
- augmentation part 53.6248728 magnetization
-
- Broyden mixing:
- rms(total) = 0.15496E+02 rms(broyden)= 0.15496E+02
- rms(prec ) = 0.16783E+02
- weight for this iteration 100.00
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1957.98898647
- Ewald energy TEWEN = -24596.82224917
- -Hartree energ DENC = -7629.84757714
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 592.84660713
- PAW double counting = 25569.98736858 -25757.03612884
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -3272.35060462
- atomic energy EATOM = 30099.62314931
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -3035.61044827 eV
-
- energy without entropy = -3035.61044827 energy(sigma->0) = -3035.61044827
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 6) ---------------------------------------
-
-
- POTLOK: cpu time 0.4068: real time 0.4086
- SETDIJ: cpu time 1.1116: real time 1.1586
- EDDIAG: cpu time 3.6465: real time 3.6738
- RMM-DIIS: cpu time 21.0290: real time 21.2585
- ORTHCH: cpu time 0.1002: real time 0.1008
- DOS: cpu time 0.0033: real time 0.0033
- CHARGE: cpu time 1.6693: real time 1.6850
- MIXING: cpu time 0.0093: real time 0.0094
- --------------------------------------------
- LOOP: cpu time 27.9760: real time 28.2979
-
- eigenvalue-minimisations : 2516
- total energy-change (2. order) : 0.3040951E+03 (-0.5470828E+02)
- number of electron 512.0000002 magnetization
- augmentation part 47.7833755 magnetization
-
- Broyden mixing:
- rms(total) = 0.85054E+01 rms(broyden)= 0.85052E+01
- rms(prec ) = 0.86879E+01
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.7388
- 1.7388
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1957.98898647
- Ewald energy TEWEN = -24596.82224917
- -Hartree energ DENC = -8998.13818490
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 785.68052528
- PAW double counting = 36506.96046976 -36712.40456191
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -1774.40347083
- atomic energy EATOM = 30099.62314931
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -2731.51533599 eV
-
- energy without entropy = -2731.51533599 energy(sigma->0) = -2731.51533599
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 7) ---------------------------------------
-
-
- POTLOK: cpu time 1.8653: real time 1.8984
- SETDIJ: cpu time 0.6305: real time 0.6328
- EDDIAG: cpu time 3.3967: real time 3.4255
- RMM-DIIS: cpu time 22.1372: real time 23.0633
- ORTHCH: cpu time 0.1125: real time 0.1130
- DOS: cpu time 0.0025: real time 0.0025
- CHARGE: cpu time 1.7809: real time 1.7962
- MIXING: cpu time 0.0068: real time 0.0069
- --------------------------------------------
- LOOP: cpu time 29.9324: real time 30.9385
-
- eigenvalue-minimisations : 2816
- total energy-change (2. order) :-0.2489927E+02 (-0.2590078E+02)
- number of electron 512.0000002 magnetization
- augmentation part 44.2592727 magnetization
-
- Broyden mixing:
- rms(total) = 0.27597E+01 rms(broyden)= 0.27587E+01
- rms(prec ) = 0.30909E+01
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.6655
- 1.6655 1.6655
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1957.98898647
- Ewald energy TEWEN = -24596.82224917
- -Hartree energ DENC = -9418.03492709
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 804.55143126
- PAW double counting = 50897.03275267 -51110.73153324
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -1390.02221382
- atomic energy EATOM = 30099.62314931
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -2756.41460362 eV
-
- energy without entropy = -2756.41460362 energy(sigma->0) = -2756.41460362
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 8) ---------------------------------------
-
-
- POTLOK: cpu time 0.4812: real time 0.4840
- SETDIJ: cpu time 0.3498: real time 0.3519
- EDDIAG: cpu time 3.3339: real time 3.3635
- RMM-DIIS: cpu time 20.2383: real time 20.9023
- ORTHCH: cpu time 0.0957: real time 0.0963
- DOS: cpu time 0.0027: real time 0.0027
- CHARGE: cpu time 1.8197: real time 1.8358
- MIXING: cpu time 0.0071: real time 0.0071
- --------------------------------------------
- LOOP: cpu time 26.3283: real time 27.0436
-
- eigenvalue-minimisations : 2655
- total energy-change (2. order) : 0.2409229E+01 (-0.1100597E+02)
- number of electron 512.0000002 magnetization
- augmentation part 47.1064216 magnetization
-
- Broyden mixing:
- rms(total) = 0.14714E+01 rms(broyden)= 0.14709E+01
- rms(prec ) = 0.17198E+01
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.4754
- 2.2161 1.1051 1.1051
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1957.98898647
- Ewald energy TEWEN = -24596.82224917
- -Hartree energ DENC = -8867.71070686
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 754.70379180
- PAW double counting = 53988.14842013 -54198.85539334
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -1891.08137292
- atomic energy EATOM = 30099.62314931
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -2754.00537457 eV
-
- energy without entropy = -2754.00537457 energy(sigma->0) = -2754.00537457
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 9) ---------------------------------------
-
-
- POTLOK: cpu time 0.4658: real time 0.4760
- SETDIJ: cpu time 0.9435: real time 0.9575
- EDDIAG: cpu time 3.4968: real time 3.5245
- RMM-DIIS: cpu time 21.8120: real time 22.6747
- ORTHCH: cpu time 0.0949: real time 0.0955
- DOS: cpu time 0.0027: real time 0.0027
- CHARGE: cpu time 1.6594: real time 1.6750
- MIXING: cpu time 0.0070: real time 0.0070
- --------------------------------------------
- LOOP: cpu time 28.4821: real time 29.4129
-
- eigenvalue-minimisations : 2880
- total energy-change (2. order) : 0.3798683E+01 (-0.9577773E+00)
- number of electron 512.0000002 magnetization
- augmentation part 46.5680858 magnetization
-
- Broyden mixing:
- rms(total) = 0.35142E+00 rms(broyden)= 0.35141E+00
- rms(prec ) = 0.42811E+00
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.4899
- 2.3955 1.2736 1.2736 1.0168
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1957.98898647
- Ewald energy TEWEN = -24596.82224917
- -Hartree energ DENC = -9090.79151510
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 790.67585054
- PAW double counting = 57615.02570266 -57829.79145409
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -1696.11516245
- atomic energy EATOM = 30099.62314931
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -2750.20669183 eV
-
- energy without entropy = -2750.20669183 energy(sigma->0) = -2750.20669183
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 10) ---------------------------------------
-
-
- POTLOK: cpu time 0.4148: real time 0.4234
- SETDIJ: cpu time 0.3657: real time 0.3681
- EDDIAG: cpu time 3.2924: real time 3.3218
- RMM-DIIS: cpu time 21.3591: real time 21.5465
- ORTHCH: cpu time 0.0929: real time 0.0935
- DOS: cpu time 0.0024: real time 0.0024
- CHARGE: cpu time 1.6375: real time 1.6531
- MIXING: cpu time 0.0072: real time 0.0072
- --------------------------------------------
- LOOP: cpu time 27.1720: real time 27.4161
-
- eigenvalue-minimisations : 2889
- total energy-change (2. order) :-0.4551328E+00 (-0.9742186E+00)
- number of electron 512.0000002 magnetization
- augmentation part 45.7701551 magnetization
-
- Broyden mixing:
- rms(total) = 0.40616E+00 rms(broyden)= 0.40592E+00
- rms(prec ) = 0.49790E+00
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.5009
- 2.5673 1.9019 1.0406 0.9975 0.9975
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1957.98898647
- Ewald energy TEWEN = -24596.82224917
- -Hartree energ DENC = -9191.71972722
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 795.35124348
- PAW double counting = 58436.41726179 -58653.29523249
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -1598.20525682
- atomic energy EATOM = 30099.62314931
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -2750.66182466 eV
-
- energy without entropy = -2750.66182466 energy(sigma->0) = -2750.66182466
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 11) ---------------------------------------
-
-
- POTLOK: cpu time 0.4081: real time 0.4103
- SETDIJ: cpu time 0.3640: real time 0.3664
- EDDIAG: cpu time 3.2851: real time 3.3142
- RMM-DIIS: cpu time 21.2610: real time 21.4479
- ORTHCH: cpu time 0.0905: real time 0.0910
- DOS: cpu time 0.0031: real time 0.0031
- CHARGE: cpu time 1.7030: real time 1.7190
- MIXING: cpu time 0.0070: real time 0.0071
- --------------------------------------------
- LOOP: cpu time 27.1219: real time 27.3590
-
- eigenvalue-minimisations : 2874
- total energy-change (2. order) : 0.3391557E+00 (-0.1562258E+00)
- number of electron 512.0000002 magnetization
- augmentation part 46.0011353 magnetization
-
- Broyden mixing:
- rms(total) = 0.13194E+00 rms(broyden)= 0.13193E+00
- rms(prec ) = 0.15026E+00
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.5735
- 2.5964 2.5964 1.1944 1.0766 0.9886 0.9886
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1957.98898647
- Ewald energy TEWEN = -24596.82224917
- -Hartree energ DENC = -9126.84814929
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 786.88120159
- PAW double counting = 58391.50383802 -58608.34144070
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -1654.30800522
- atomic energy EATOM = 30099.62314931
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -2750.32266900 eV
-
- energy without entropy = -2750.32266900 energy(sigma->0) = -2750.32266900
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 12) ---------------------------------------
-
-
- POTLOK: cpu time 0.4114: real time 0.4136
- SETDIJ: cpu time 0.3658: real time 0.3683
- EDDIAG: cpu time 3.3039: real time 3.3334
- RMM-DIIS: cpu time 21.9467: real time 22.1397
- ORTHCH: cpu time 0.0886: real time 0.0892
- DOS: cpu time 0.0056: real time 0.0056
- CHARGE: cpu time 1.6815: real time 1.6977
- MIXING: cpu time 0.0078: real time 0.0079
- --------------------------------------------
- LOOP: cpu time 27.8113: real time 28.0553
-
- eigenvalue-minimisations : 2997
- total energy-change (2. order) :-0.5290319E-02 (-0.4202061E-01)
- number of electron 512.0000002 magnetization
- augmentation part 46.0998154 magnetization
-
- Broyden mixing:
- rms(total) = 0.55153E-01 rms(broyden)= 0.55102E-01
- rms(prec ) = 0.56813E-01
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.7159
- 3.7029 2.4706 1.9170 0.9815 0.9815 1.0541 0.9035
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1957.98898647
- Ewald energy TEWEN = -24596.82224917
- -Hartree energ DENC = -9113.77377491
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 787.23222601
- PAW double counting = 58253.32754115 -58470.24589414
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -1667.65794404
- atomic energy EATOM = 30099.62314931
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -2750.32795931 eV
-
- energy without entropy = -2750.32795931 energy(sigma->0) = -2750.32795931
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 13) ---------------------------------------
-
-
- POTLOK: cpu time 0.4128: real time 0.4218
- SETDIJ: cpu time 0.3637: real time 0.3661
- EDDIAG: cpu time 3.2684: real time 3.2976
- RMM-DIIS: cpu time 23.2615: real time 23.4685
- ORTHCH: cpu time 0.0949: real time 0.0956
- DOS: cpu time 0.0026: real time 0.0026
- CHARGE: cpu time 1.6574: real time 1.6727
- MIXING: cpu time 0.0075: real time 0.0075
- --------------------------------------------
- LOOP: cpu time 29.0688: real time 29.3325
-
- eigenvalue-minimisations : 3238
- total energy-change (2. order) :-0.6443907E-02 (-0.7530119E-02)
- number of electron 512.0000002 magnetization
- augmentation part 46.1000749 magnetization
-
- Broyden mixing:
- rms(total) = 0.45728E-01 rms(broyden)= 0.45724E-01
- rms(prec ) = 0.47852E-01
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.7029
- 3.9844 2.3709 2.2507 0.9729 0.9729 1.0995 0.9861 0.9861
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1957.98898647
- Ewald energy TEWEN = -24596.82224917
- -Hartree energ DENC = -9115.55291607
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 787.94969578
- PAW double counting = 58394.18488959 -58611.08075824
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -1666.62520090
- atomic energy EATOM = 30099.62314931
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -2750.33440322 eV
-
- energy without entropy = -2750.33440322 energy(sigma->0) = -2750.33440322
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 14) ---------------------------------------
-
-
- POTLOK: cpu time 0.4073: real time 0.4096
- SETDIJ: cpu time 0.3638: real time 0.3663
- EDDIAG: cpu time 3.4690: real time 3.5190
- RMM-DIIS: cpu time 22.5399: real time 22.7771
- ORTHCH: cpu time 0.0946: real time 0.0952
- DOS: cpu time 0.0028: real time 0.0028
- CHARGE: cpu time 1.6474: real time 1.6631
- MIXING: cpu time 0.0075: real time 0.0076
- --------------------------------------------
- LOOP: cpu time 28.5323: real time 28.8407
-
- eigenvalue-minimisations : 3078
- total energy-change (2. order) :-0.2070072E-02 (-0.1702151E-02)
- number of electron 512.0000002 magnetization
- augmentation part 46.1155720 magnetization
-
- Broyden mixing:
- rms(total) = 0.41988E-01 rms(broyden)= 0.41986E-01
- rms(prec ) = 0.48586E-01
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.7841
- 4.9965 2.4918 2.3911 1.0057 1.0057 1.1675 1.1675 0.9155 0.9155
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1957.98898647
- Ewald energy TEWEN = -24596.82224917
- -Hartree energ DENC = -9113.64067377
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 787.89086831
- PAW double counting = 58493.82096831 -58710.63896065
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -1668.55856210
- atomic energy EATOM = 30099.62314931
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -2750.33647329 eV
-
- energy without entropy = -2750.33647329 energy(sigma->0) = -2750.33647329
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 15) ---------------------------------------
-
-
- POTLOK: cpu time 0.4120: real time 0.4141
- SETDIJ: cpu time 0.3613: real time 0.3637
- EDDIAG: cpu time 3.2603: real time 3.2891
- RMM-DIIS: cpu time 22.2289: real time 22.4600
- ORTHCH: cpu time 0.0924: real time 0.0930
- DOS: cpu time 0.0032: real time 0.0032
- CHARGE: cpu time 1.7019: real time 1.7180
- MIXING: cpu time 0.0078: real time 0.0079
- --------------------------------------------
- LOOP: cpu time 28.0679: real time 28.3489
-
- eigenvalue-minimisations : 3012
- total energy-change (2. order) : 0.1342293E-02 (-0.4039142E-03)
- number of electron 512.0000002 magnetization
- augmentation part 46.1047755 magnetization
-
- Broyden mixing:
- rms(total) = 0.20619E-01 rms(broyden)= 0.20619E-01
- rms(prec ) = 0.25884E-01
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.6536
- 3.5674 2.7689 2.0937 2.0937 0.9884 0.9884 0.9546 1.0257 1.0274 1.0274
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1957.98898647
- Ewald energy TEWEN = -24596.82224917
- -Hartree energ DENC = -9116.08096548
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 788.17497732
- PAW double counting = 58594.88511796 -58811.65461356
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -1666.44953385
- atomic energy EATOM = 30099.62314931
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -2750.33513100 eV
-
- energy without entropy = -2750.33513100 energy(sigma->0) = -2750.33513100
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 16) ---------------------------------------
-
-
- POTLOK: cpu time 0.4126: real time 0.4224
- SETDIJ: cpu time 0.3674: real time 0.3699
- EDDIAG: cpu time 3.3106: real time 3.3401
- RMM-DIIS: cpu time 22.0267: real time 22.2399
- ORTHCH: cpu time 0.0917: real time 0.0923
- DOS: cpu time 0.0031: real time 0.0032
- CHARGE: cpu time 1.6766: real time 1.6937
- MIXING: cpu time 0.0079: real time 0.0079
- --------------------------------------------
- LOOP: cpu time 27.8966: real time 28.1694
-
- eigenvalue-minimisations : 2989
- total energy-change (2. order) : 0.4430918E-03 (-0.4879831E-03)
- number of electron 512.0000002 magnetization
- augmentation part 46.0877418 magnetization
-
- Broyden mixing:
- rms(total) = 0.12838E-01 rms(broyden)= 0.12834E-01
- rms(prec ) = 0.13185E-01
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.4962
- 3.1504 2.7526 2.2235 1.9219 0.9897 0.9897 1.0757 0.9502 0.9984 0.9984
- 0.4081
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1957.98898647
- Ewald energy TEWEN = -24596.82224917
- -Hartree energ DENC = -9118.48376448
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 788.28801458
- PAW double counting = 58573.88220565 -58790.68956650
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -1664.12146377
- atomic energy EATOM = 30099.62314931
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -2750.33468791 eV
-
- energy without entropy = -2750.33468791 energy(sigma->0) = -2750.33468791
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 17) ---------------------------------------
-
-
- POTLOK: cpu time 0.4067: real time 0.4091
- SETDIJ: cpu time 0.3641: real time 0.3670
- EDDIAG: cpu time 3.5945: real time 3.6416
- RMM-DIIS: cpu time 20.2367: real time 20.4405
- ORTHCH: cpu time 0.0928: real time 0.0934
- DOS: cpu time 0.0027: real time 0.0027
- --------------------------------------------
- LOOP: cpu time 24.6974: real time 24.9544
-
- eigenvalue-minimisations : 2608
- total energy-change (2. order) :-0.4531018E-04 (-0.8529709E-04)
- number of electron 512.0000002 magnetization
- augmentation part 46.0877418 magnetization
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1957.98898647
- Ewald energy TEWEN = -24596.82224917
- -Hartree energ DENC = -9118.37789194
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 788.18501506
- PAW double counting = 58568.54363533 -58785.35050914
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -1664.12486914
- atomic energy EATOM = 30099.62314931
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -2750.33473322 eV
-
- energy without entropy = -2750.33473322 energy(sigma->0) = -2750.33473322
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
- average (electrostatic) potential at core
- the test charge radii are 1.2481 0.7215
- (the norm of the test charge is 1.0000)
- 1 -38.7664 2 -39.6945 3 -40.5543 4 -39.3530 5 -39.7601
- 6 -39.3536 7 -40.2675 8 -40.0275 9 -40.7004 10 -40.3108
- 11 -39.9622 12 -39.9845 13 -39.8625 14 -39.2658 15 -40.9366
- 16 -40.0645 17 -39.2540 18 -40.1364 19 -40.2364 20 -38.9202
- 21 -40.3691 22 -40.2497 23 -39.6072 24 -40.2452 25 -40.5359
- 26 -40.0749 27 -39.0977 28 -40.0748 29 -39.4296 30 -39.8244
- 31 -40.1291 32 -40.3484 33 -74.0865 34 -74.0713 35 -73.6182
- 36 -74.7752 37 -73.6553 38 -73.2483 39 -74.3233 40 -72.7002
- 41 -73.9325 42 -73.8958 43 -74.2127 44 -75.1443 45 -73.9562
- 46 -73.4335 47 -73.9712 48 -75.0641 49 -75.1649 50 -74.5227
- 51 -73.8342 52 -73.2289 53 -74.1489 54 -74.1713 55 -74.0864
- 56 -73.5186 57 -72.9586 58 -73.4073 59 -73.5756 60 -74.7429
- 61 -74.7141 62 -73.1298 63 -73.8449 64 -73.8725 65 -74.2306
- 66 -74.3583 67 -73.7092 68 -73.2802 69 -73.8667 70 -74.0012
- 71 -74.1958 72 -73.3503 73 -74.0110 74 -74.0121 75 -73.6598
- 76 -74.1232 77 -74.1525 78 -73.2907 79 -74.2211 80 -73.9270
- 81 -73.5927 82 -74.1729 83 -74.1005 84 -73.5147 85 -73.7262
- 86 -74.5966 87 -73.4806 88 -73.9511 89 -74.2290 90 -73.9385
- 91 -74.8428 92 -74.9499 93 -73.1981 94 -74.4218 95 -74.7866
- 96 -74.0843
-
-
-
- E-fermi : 4.2162 XC(G=0): -12.0358 alpha+bet :-12.5908
-
- Fermi energy: 4.2161637773
-
- k-point 1 : 0.2500 0.2500 0.2500
- band No. band energies occupation
- 1 -16.3446 2.00000
- 2 -16.1544 2.00000
- 3 -16.0106 2.00000
- 4 -15.9032 2.00000
- 5 -15.7848 2.00000
- 6 -15.7203 2.00000
- 7 -15.7007 2.00000
- 8 -15.5690 2.00000
- 9 -15.5219 2.00000
- 10 -15.3961 2.00000
- 11 -15.3609 2.00000
- 12 -15.3004 2.00000
- 13 -15.2485 2.00000
- 14 -15.1796 2.00000
- 15 -15.1302 2.00000
- 16 -15.1001 2.00000
- 17 -15.0308 2.00000
- 18 -14.9756 2.00000
- 19 -14.9262 2.00000
- 20 -14.8796 2.00000
- 21 -14.8275 2.00000
- 22 -14.7996 2.00000
- 23 -14.7437 2.00000
- 24 -14.7181 2.00000
- 25 -14.7077 2.00000
- 26 -14.6550 2.00000
- 27 -14.6222 2.00000
- 28 -14.6100 2.00000
- 29 -14.5766 2.00000
- 30 -14.5545 2.00000
- 31 -14.5396 2.00000
- 32 -14.5125 2.00000
- 33 -14.5004 2.00000
- 34 -14.4677 2.00000
- 35 -14.4303 2.00000
- 36 -14.4129 2.00000
- 37 -14.3844 2.00000
- 38 -14.3382 2.00000
- 39 -14.3217 2.00000
- 40 -14.2880 2.00000
- 41 -14.2530 2.00000
- 42 -14.2406 2.00000
- 43 -14.2282 2.00000
- 44 -14.2130 2.00000
- 45 -14.1479 2.00000
- 46 -14.1079 2.00000
- 47 -14.0758 2.00000
- 48 -14.0458 2.00000
- 49 -14.0123 2.00000
- 50 -13.9917 2.00000
- 51 -13.9793 2.00000
- 52 -13.9447 2.00000
- 53 -13.8851 2.00000
- 54 -13.8262 2.00000
- 55 -13.7892 2.00000
- 56 -13.7283 2.00000
- 57 -13.6279 2.00000
- 58 -13.5814 2.00000
- 59 -13.5252 2.00000
- 60 -13.4876 2.00000
- 61 -13.3708 2.00000
- 62 -13.2857 2.00000
- 63 -13.1784 2.00000
- 64 -13.0363 2.00000
- 65 -2.6536 2.00000
- 66 -2.5754 2.00000
- 67 -2.5514 2.00000
- 68 -2.4577 2.00000
- 69 -2.3739 2.00000
- 70 -2.2344 2.00000
- 71 -2.2020 2.00000
- 72 -2.1349 2.00000
- 73 -2.1110 2.00000
- 74 -2.0938 2.00000
- 75 -2.0050 2.00000
- 76 -1.9592 2.00000
- 77 -1.9258 2.00000
- 78 -1.9217 2.00000
- 79 -1.8819 2.00000
- 80 -1.8536 2.00000
- 81 -1.8065 2.00000
- 82 -1.7971 2.00000
- 83 -1.7654 2.00000
- 84 -1.7020 2.00000
- 85 -1.6770 2.00000
- 86 -1.6510 2.00000
- 87 -1.6253 2.00000
- 88 -1.5938 2.00000
- 89 -1.5294 2.00000
- 90 -1.5119 2.00000
- 91 -1.4761 2.00000
- 92 -1.4532 2.00000
- 93 -1.4283 2.00000
- 94 -1.3975 2.00000
- 95 -1.3411 2.00000
- 96 -1.3186 2.00000
- 97 -1.2928 2.00000
- 98 -1.2783 2.00000
- 99 -1.2604 2.00000
- 100 -1.2350 2.00000
- 101 -1.2015 2.00000
- 102 -1.1516 2.00000
- 103 -1.1406 2.00000
- 104 -1.1153 2.00000
- 105 -1.0810 2.00000
- 106 -1.0417 2.00000
- 107 -1.0251 2.00000
- 108 -0.9904 2.00000
- 109 -0.9762 2.00000
- 110 -0.9623 2.00000
- 111 -0.9345 2.00000
- 112 -0.9104 2.00000
- 113 -0.8742 2.00000
- 114 -0.8470 2.00000
- 115 -0.8060 2.00000
- 116 -0.7799 2.00000
- 117 -0.7569 2.00000
- 118 -0.7325 2.00000
- 119 -0.6889 2.00000
- 120 -0.6656 2.00000
- 121 -0.6612 2.00000
- 122 -0.6171 2.00000
- 123 -0.5806 2.00000
- 124 -0.5687 2.00000
- 125 -0.5372 2.00000
- 126 -0.5025 2.00000
- 127 -0.4840 2.00000
- 128 -0.4658 2.00000
- 129 -0.4142 2.00000
- 130 -0.3859 2.00000
- 131 -0.3608 2.00000
- 132 -0.3196 2.00000
- 133 -0.3086 2.00000
- 134 -0.2818 2.00000
- 135 -0.2470 2.00000
- 136 -0.1922 2.00000
- 137 -0.1645 2.00000
- 138 -0.1315 2.00000
- 139 -0.1143 2.00000
- 140 -0.0865 2.00000
- 141 -0.0561 2.00000
- 142 0.0066 2.00000
- 143 0.0308 2.00000
- 144 0.0481 2.00000
- 145 0.0816 2.00000
- 146 0.1054 2.00000
- 147 0.1203 2.00000
- 148 0.1380 2.00000
- 149 0.1933 2.00000
- 150 0.2426 2.00000
- 151 0.2587 2.00000
- 152 0.2895 2.00000
- 153 0.3301 2.00000
- 154 0.3587 2.00000
- 155 0.3838 2.00000
- 156 0.4105 2.00000
- 157 0.4423 2.00000
- 158 0.4700 2.00000
- 159 0.4840 2.00000
- 160 0.5336 2.00000
- 161 0.5560 2.00000
- 162 0.5955 2.00000
- 163 0.6144 2.00000
- 164 0.6612 2.00000
- 165 0.6965 2.00000
- 166 0.7170 2.00000
- 167 0.7571 2.00000
- 168 0.7824 2.00000
- 169 0.8091 2.00000
- 170 0.8434 2.00000
- 171 0.8842 2.00000
- 172 0.9070 2.00000
- 173 0.9272 2.00000
- 174 0.9546 2.00000
- 175 0.9713 2.00000
- 176 0.9919 2.00000
- 177 1.0198 2.00000
- 178 1.0310 2.00000
- 179 1.0698 2.00000
- 180 1.1114 2.00000
- 181 1.1461 2.00000
- 182 1.1559 2.00000
- 183 1.2030 2.00000
- 184 1.2230 2.00000
- 185 1.2381 2.00000
- 186 1.2840 2.00000
- 187 1.3168 2.00000
- 188 1.3301 2.00000
- 189 1.3509 2.00000
- 190 1.3913 2.00000
- 191 1.4213 2.00000
- 192 1.4483 2.00000
- 193 1.4766 2.00000
- 194 1.4873 2.00000
- 195 1.5299 2.00000
- 196 1.5583 2.00000
- 197 1.5752 2.00000
- 198 1.5859 2.00000
- 199 1.6440 2.00000
- 200 1.6745 2.00000
- 201 1.6960 2.00000
- 202 1.7233 2.00000
- 203 1.7544 2.00000
- 204 1.7821 2.00000
- 205 1.8267 2.00000
- 206 1.8400 2.00000
- 207 1.8462 2.00000
- 208 1.8959 2.00000
- 209 1.9123 2.00000
- 210 1.9376 2.00000
- 211 1.9535 2.00000
- 212 1.9943 2.00000
- 213 2.0231 2.00000
- 214 2.0518 2.00000
- 215 2.0926 2.00000
- 216 2.1024 2.00000
- 217 2.1232 2.00000
- 218 2.1474 2.00000
- 219 2.1845 2.00000
- 220 2.2232 2.00000
- 221 2.2398 2.00000
- 222 2.2664 2.00000
- 223 2.2924 2.00000
- 224 2.3305 2.00000
- 225 2.3488 2.00000
- 226 2.3547 2.00000
- 227 2.4020 2.00000
- 228 2.4399 2.00000
- 229 2.4532 2.00000
- 230 2.4725 2.00000
- 231 2.4978 2.00000
- 232 2.5394 2.00000
- 233 2.5744 2.00000
- 234 2.5967 2.00000
- 235 2.6201 2.00000
- 236 2.6413 2.00000
- 237 2.6815 2.00000
- 238 2.7267 2.00000
- 239 2.7768 2.00000
- 240 2.8165 2.00000
- 241 2.8410 2.00000
- 242 2.8815 2.00000
- 243 2.9089 2.00000
- 244 2.9691 2.00000
- 245 3.0164 2.00000
- 246 3.0741 2.00000
- 247 3.0986 2.00000
- 248 3.1583 2.00000
- 249 3.2318 2.00000
- 250 3.2899 2.00000
- 251 3.4100 2.00000
- 252 3.4602 2.00000
- 253 3.4772 2.00000
- 254 3.5524 2.00000
- 255 3.5957 2.00000
- 256 3.9758 2.00000
- 257 7.3329 0.00000
- 258 7.5504 0.00000
- 259 7.6234 0.00000
- 260 7.7010 0.00000
- 261 7.7978 0.00000
- 262 7.8576 0.00000
- 263 7.9715 0.00000
- 264 7.9819 0.00000
- 265 8.0359 0.00000
- 266 8.0952 0.00000
- 267 8.1875 0.00000
- 268 8.2589 0.00000
- 269 8.3130 0.00000
- 270 8.3583 0.00000
- 271 8.4016 0.00000
- 272 8.4310 0.00000
- 273 8.4864 0.00000
- 274 8.6127 0.00000
- 275 8.6454 0.00000
- 276 8.6899 0.00000
- 277 8.7342 0.00000
- 278 8.8004 0.00000
- 279 8.8153 0.00000
- 280 8.8807 0.00000
- 281 8.8828 0.00000
- 282 8.9244 0.00000
- 283 8.9652 0.00000
- 284 8.9834 0.00000
- 285 9.0389 0.00000
- 286 9.0597 0.00000
- 287 9.1142 0.00000
- 288 9.1396 0.00000
- 289 9.1616 0.00000
- 290 9.2074 0.00000
- 291 9.2374 0.00000
- 292 9.3140 0.00000
- 293 9.3479 0.00000
- 294 9.3780 0.00000
- 295 9.4179 0.00000
- 296 9.4574 0.00000
- 297 9.4821 0.00000
- 298 9.5587 0.00000
- 299 9.6045 0.00000
- 300 9.6692 0.00000
- 301 9.6780 0.00000
- 302 9.7215 0.00000
- 303 9.7947 0.00000
- 304 9.8466 0.00000
- 305 9.8729 0.00000
- 306 9.9409 0.00000
- 307 9.9983 0.00000
- 308 10.0674 0.00000
-
- k-point 2 : -0.2500 -0.2500 0.2500
- band No. band energies occupation
- 1 -16.3429 2.00000
- 2 -16.1723 2.00000
- 3 -15.9871 2.00000
- 4 -15.9043 2.00000
- 5 -15.7853 2.00000
- 6 -15.7471 2.00000
- 7 -15.6565 2.00000
- 8 -15.5657 2.00000
- 9 -15.5401 2.00000
- 10 -15.3887 2.00000
- 11 -15.3660 2.00000
- 12 -15.3195 2.00000
- 13 -15.2463 2.00000
- 14 -15.1923 2.00000
- 15 -15.1623 2.00000
- 16 -15.0547 2.00000
- 17 -15.0261 2.00000
- 18 -14.9658 2.00000
- 19 -14.9143 2.00000
- 20 -14.8994 2.00000
- 21 -14.8408 2.00000
- 22 -14.7768 2.00000
- 23 -14.7593 2.00000
- 24 -14.7121 2.00000
- 25 -14.7044 2.00000
- 26 -14.6610 2.00000
- 27 -14.6259 2.00000
- 28 -14.6026 2.00000
- 29 -14.5767 2.00000
- 30 -14.5567 2.00000
- 31 -14.5420 2.00000
- 32 -14.4998 2.00000
- 33 -14.4833 2.00000
- 34 -14.4723 2.00000
- 35 -14.4347 2.00000
- 36 -14.4088 2.00000
- 37 -14.3917 2.00000
- 38 -14.3613 2.00000
- 39 -14.3194 2.00000
- 40 -14.2804 2.00000
- 41 -14.2627 2.00000
- 42 -14.2446 2.00000
- 43 -14.2227 2.00000
- 44 -14.2116 2.00000
- 45 -14.1346 2.00000
- 46 -14.1160 2.00000
- 47 -14.0794 2.00000
- 48 -14.0516 2.00000
- 49 -14.0088 2.00000
- 50 -13.9936 2.00000
- 51 -13.9716 2.00000
- 52 -13.9433 2.00000
- 53 -13.8835 2.00000
- 54 -13.8279 2.00000
- 55 -13.7918 2.00000
- 56 -13.7250 2.00000
- 57 -13.6276 2.00000
- 58 -13.5875 2.00000
- 59 -13.5220 2.00000
- 60 -13.4861 2.00000
- 61 -13.3713 2.00000
- 62 -13.2849 2.00000
- 63 -13.1785 2.00000
- 64 -13.0368 2.00000
- 65 -2.6356 2.00000
- 66 -2.5586 2.00000
- 67 -2.5122 2.00000
- 68 -2.4690 2.00000
- 69 -2.3812 2.00000
- 70 -2.2914 2.00000
- 71 -2.2359 2.00000
- 72 -2.1821 2.00000
- 73 -2.1580 2.00000
- 74 -2.0803 2.00000
- 75 -2.0561 2.00000
- 76 -1.9479 2.00000
- 77 -1.9189 2.00000
- 78 -1.8871 2.00000
- 79 -1.8666 2.00000
- 80 -1.8247 2.00000
- 81 -1.7740 2.00000
- 82 -1.7437 2.00000
- 83 -1.7343 2.00000
- 84 -1.6752 2.00000
- 85 -1.6508 2.00000
- 86 -1.6228 2.00000
- 87 -1.5958 2.00000
- 88 -1.5913 2.00000
- 89 -1.5626 2.00000
- 90 -1.5100 2.00000
- 91 -1.4974 2.00000
- 92 -1.4582 2.00000
- 93 -1.4343 2.00000
- 94 -1.4081 2.00000
- 95 -1.3906 2.00000
- 96 -1.3235 2.00000
- 97 -1.3157 2.00000
- 98 -1.2995 2.00000
- 99 -1.2566 2.00000
- 100 -1.2332 2.00000
- 101 -1.1846 2.00000
- 102 -1.1487 2.00000
- 103 -1.1261 2.00000
- 104 -1.1156 2.00000
- 105 -1.1034 2.00000
- 106 -1.0651 2.00000
- 107 -1.0224 2.00000
- 108 -1.0017 2.00000
- 109 -0.9755 2.00000
- 110 -0.9458 2.00000
- 111 -0.9278 2.00000
- 112 -0.9061 2.00000
- 113 -0.8749 2.00000
- 114 -0.8471 2.00000
- 115 -0.8159 2.00000
- 116 -0.7760 2.00000
- 117 -0.7694 2.00000
- 118 -0.7283 2.00000
- 119 -0.7040 2.00000
- 120 -0.6735 2.00000
- 121 -0.6555 2.00000
- 122 -0.6180 2.00000
- 123 -0.5920 2.00000
- 124 -0.5639 2.00000
- 125 -0.5544 2.00000
- 126 -0.4942 2.00000
- 127 -0.4672 2.00000
- 128 -0.4432 2.00000
- 129 -0.4171 2.00000
- 130 -0.3841 2.00000
- 131 -0.3557 2.00000
- 132 -0.3271 2.00000
- 133 -0.2977 2.00000
- 134 -0.2686 2.00000
- 135 -0.2516 2.00000
- 136 -0.2147 2.00000
- 137 -0.1747 2.00000
- 138 -0.1485 2.00000
- 139 -0.1242 2.00000
- 140 -0.0825 2.00000
- 141 -0.0579 2.00000
- 142 -0.0266 2.00000
- 143 0.0251 2.00000
- 144 0.0514 2.00000
- 145 0.0841 2.00000
- 146 0.1255 2.00000
- 147 0.1463 2.00000
- 148 0.1811 2.00000
- 149 0.2058 2.00000
- 150 0.2410 2.00000
- 151 0.2685 2.00000
- 152 0.3113 2.00000
- 153 0.3266 2.00000
- 154 0.3411 2.00000
- 155 0.3956 2.00000
- 156 0.4078 2.00000
- 157 0.4257 2.00000
- 158 0.4827 2.00000
- 159 0.5017 2.00000
- 160 0.5353 2.00000
- 161 0.5697 2.00000
- 162 0.5846 2.00000
- 163 0.6342 2.00000
- 164 0.6565 2.00000
- 165 0.6817 2.00000
- 166 0.6943 2.00000
- 167 0.7237 2.00000
- 168 0.7865 2.00000
- 169 0.8156 2.00000
- 170 0.8300 2.00000
- 171 0.8752 2.00000
- 172 0.8880 2.00000
- 173 0.9227 2.00000
- 174 0.9388 2.00000
- 175 0.9734 2.00000
- 176 0.9925 2.00000
- 177 1.0465 2.00000
- 178 1.0669 2.00000
- 179 1.1015 2.00000
- 180 1.1135 2.00000
- 181 1.1468 2.00000
- 182 1.1704 2.00000
- 183 1.2042 2.00000
- 184 1.2140 2.00000
- 185 1.2534 2.00000
- 186 1.2619 2.00000
- 187 1.2999 2.00000
- 188 1.3274 2.00000
- 189 1.3449 2.00000
- 190 1.3915 2.00000
- 191 1.4160 2.00000
- 192 1.4426 2.00000
- 193 1.4558 2.00000
- 194 1.4855 2.00000
- 195 1.5280 2.00000
- 196 1.5413 2.00000
- 197 1.5877 2.00000
- 198 1.6109 2.00000
- 199 1.6490 2.00000
- 200 1.6730 2.00000
- 201 1.6804 2.00000
- 202 1.7061 2.00000
- 203 1.7630 2.00000
- 204 1.7868 2.00000
- 205 1.7950 2.00000
- 206 1.8317 2.00000
- 207 1.8527 2.00000
- 208 1.8972 2.00000
- 209 1.9130 2.00000
- 210 1.9379 2.00000
- 211 1.9817 2.00000
- 212 1.9959 2.00000
- 213 2.0266 2.00000
- 214 2.0650 2.00000
- 215 2.0863 2.00000
- 216 2.0921 2.00000
- 217 2.1153 2.00000
- 218 2.1557 2.00000
- 219 2.1813 2.00000
- 220 2.2127 2.00000
- 221 2.2323 2.00000
- 222 2.2719 2.00000
- 223 2.2965 2.00000
- 224 2.3115 2.00000
- 225 2.3649 2.00000
- 226 2.3801 2.00000
- 227 2.4162 2.00000
- 228 2.4348 2.00000
- 229 2.4657 2.00000
- 230 2.4741 2.00000
- 231 2.5068 2.00000
- 232 2.5398 2.00000
- 233 2.5583 2.00000
- 234 2.5893 2.00000
- 235 2.6376 2.00000
- 236 2.6505 2.00000
- 237 2.6978 2.00000
- 238 2.7235 2.00000
- 239 2.7684 2.00000
- 240 2.7981 2.00000
- 241 2.8291 2.00000
- 242 2.8656 2.00000
- 243 2.9136 2.00000
- 244 2.9656 2.00000
- 245 3.0148 2.00000
- 246 3.0586 2.00000
- 247 3.1054 2.00000
- 248 3.1550 2.00000
- 249 3.2151 2.00000
- 250 3.3093 2.00000
- 251 3.4036 2.00000
- 252 3.4558 2.00000
- 253 3.5013 2.00000
- 254 3.5523 2.00000
- 255 3.5968 2.00000
- 256 3.9753 2.00000
- 257 7.3327 0.00000
- 258 7.5461 0.00000
- 259 7.6414 0.00000
- 260 7.6945 0.00000
- 261 7.7678 0.00000
- 262 7.8677 0.00000
- 263 7.9259 0.00000
- 264 7.9898 0.00000
- 265 8.0672 0.00000
- 266 8.1405 0.00000
- 267 8.1984 0.00000
- 268 8.2680 0.00000
- 269 8.3082 0.00000
- 270 8.3692 0.00000
- 271 8.4075 0.00000
- 272 8.4630 0.00000
- 273 8.5106 0.00000
- 274 8.5687 0.00000
- 275 8.6372 0.00000
- 276 8.6684 0.00000
- 277 8.7135 0.00000
- 278 8.7846 0.00000
- 279 8.8127 0.00000
- 280 8.8569 0.00000
- 281 8.8841 0.00000
- 282 8.9129 0.00000
- 283 8.9477 0.00000
- 284 8.9980 0.00000
- 285 9.0576 0.00000
- 286 9.0899 0.00000
- 287 9.1204 0.00000
- 288 9.1512 0.00000
- 289 9.1746 0.00000
- 290 9.2067 0.00000
- 291 9.2364 0.00000
- 292 9.2852 0.00000
- 293 9.3246 0.00000
- 294 9.3362 0.00000
- 295 9.4551 0.00000
- 296 9.4702 0.00000
- 297 9.5137 0.00000
- 298 9.5490 0.00000
- 299 9.6216 0.00000
- 300 9.6569 0.00000
- 301 9.7003 0.00000
- 302 9.7149 0.00000
- 303 9.7776 0.00000
- 304 9.8447 0.00000
- 305 9.8988 0.00000
- 306 9.9559 0.00000
- 307 10.0406 0.00000
- 308 10.1697 0.00000
-
- k-point 3 : -0.2500 0.2500 0.2500
- band No. band energies occupation
- 1 -16.3270 2.00000
- 2 -16.1694 2.00000
- 3 -15.9968 2.00000
- 4 -15.9442 2.00000
- 5 -15.7883 2.00000
- 6 -15.7306 2.00000
- 7 -15.6506 2.00000
- 8 -15.5534 2.00000
- 9 -15.5322 2.00000
- 10 -15.4305 2.00000
- 11 -15.3741 2.00000
- 12 -15.2766 2.00000
- 13 -15.2417 2.00000
- 14 -15.1959 2.00000
- 15 -15.1539 2.00000
- 16 -15.0638 2.00000
- 17 -15.0107 2.00000
- 18 -14.9837 2.00000
- 19 -14.9498 2.00000
- 20 -14.8657 2.00000
- 21 -14.8250 2.00000
- 22 -14.7801 2.00000
- 23 -14.7602 2.00000
- 24 -14.7122 2.00000
- 25 -14.6705 2.00000
- 26 -14.6596 2.00000
- 27 -14.6398 2.00000
- 28 -14.6160 2.00000
- 29 -14.5894 2.00000
- 30 -14.5547 2.00000
- 31 -14.5284 2.00000
- 32 -14.5185 2.00000
- 33 -14.4958 2.00000
- 34 -14.4830 2.00000
- 35 -14.4365 2.00000
- 36 -14.4074 2.00000
- 37 -14.3796 2.00000
- 38 -14.3477 2.00000
- 39 -14.3227 2.00000
- 40 -14.2838 2.00000
- 41 -14.2649 2.00000
- 42 -14.2389 2.00000
- 43 -14.2254 2.00000
- 44 -14.2075 2.00000
- 45 -14.1352 2.00000
- 46 -14.1244 2.00000
- 47 -14.0751 2.00000
- 48 -14.0462 2.00000
- 49 -14.0180 2.00000
- 50 -13.9810 2.00000
- 51 -13.9703 2.00000
- 52 -13.9515 2.00000
- 53 -13.8883 2.00000
- 54 -13.8280 2.00000
- 55 -13.7780 2.00000
- 56 -13.7260 2.00000
- 57 -13.6328 2.00000
- 58 -13.5887 2.00000
- 59 -13.5264 2.00000
- 60 -13.4824 2.00000
- 61 -13.3716 2.00000
- 62 -13.2855 2.00000
- 63 -13.1784 2.00000
- 64 -13.0366 2.00000
- 65 -2.6395 2.00000
- 66 -2.5378 2.00000
- 67 -2.5193 2.00000
- 68 -2.4273 2.00000
- 69 -2.3975 2.00000
- 70 -2.2883 2.00000
- 71 -2.2379 2.00000
- 72 -2.1748 2.00000
- 73 -2.1302 2.00000
- 74 -2.0738 2.00000
- 75 -2.0339 2.00000
- 76 -2.0065 2.00000
- 77 -1.9706 2.00000
- 78 -1.8881 2.00000
- 79 -1.8739 2.00000
- 80 -1.8378 2.00000
- 81 -1.8024 2.00000
- 82 -1.7448 2.00000
- 83 -1.7276 2.00000
- 84 -1.6917 2.00000
- 85 -1.6695 2.00000
- 86 -1.6394 2.00000
- 87 -1.6215 2.00000
- 88 -1.5787 2.00000
- 89 -1.5493 2.00000
- 90 -1.5235 2.00000
- 91 -1.5043 2.00000
- 92 -1.4624 2.00000
- 93 -1.4250 2.00000
- 94 -1.3892 2.00000
- 95 -1.3565 2.00000
- 96 -1.3345 2.00000
- 97 -1.3001 2.00000
- 98 -1.2741 2.00000
- 99 -1.2480 2.00000
- 100 -1.2136 2.00000
- 101 -1.1805 2.00000
- 102 -1.1456 2.00000
- 103 -1.1232 2.00000
- 104 -1.1051 2.00000
- 105 -1.0838 2.00000
- 106 -1.0640 2.00000
- 107 -1.0393 2.00000
- 108 -1.0200 2.00000
- 109 -0.9916 2.00000
- 110 -0.9403 2.00000
- 111 -0.9159 2.00000
- 112 -0.8990 2.00000
- 113 -0.8768 2.00000
- 114 -0.8536 2.00000
- 115 -0.8201 2.00000
- 116 -0.7963 2.00000
- 117 -0.7767 2.00000
- 118 -0.7284 2.00000
- 119 -0.7180 2.00000
- 120 -0.6713 2.00000
- 121 -0.6268 2.00000
- 122 -0.6131 2.00000
- 123 -0.6004 2.00000
- 124 -0.5580 2.00000
- 125 -0.5272 2.00000
- 126 -0.4965 2.00000
- 127 -0.4864 2.00000
- 128 -0.4522 2.00000
- 129 -0.4159 2.00000
- 130 -0.3909 2.00000
- 131 -0.3498 2.00000
- 132 -0.3238 2.00000
- 133 -0.2988 2.00000
- 134 -0.2581 2.00000
- 135 -0.2304 2.00000
- 136 -0.1968 2.00000
- 137 -0.1663 2.00000
- 138 -0.1349 2.00000
- 139 -0.1023 2.00000
- 140 -0.0690 2.00000
- 141 -0.0607 2.00000
- 142 -0.0260 2.00000
- 143 -0.0006 2.00000
- 144 0.0285 2.00000
- 145 0.0549 2.00000
- 146 0.1135 2.00000
- 147 0.1382 2.00000
- 148 0.1574 2.00000
- 149 0.2156 2.00000
- 150 0.2322 2.00000
- 151 0.2641 2.00000
- 152 0.2937 2.00000
- 153 0.3449 2.00000
- 154 0.3714 2.00000
- 155 0.3864 2.00000
- 156 0.4126 2.00000
- 157 0.4492 2.00000
- 158 0.4809 2.00000
- 159 0.5267 2.00000
- 160 0.5405 2.00000
- 161 0.5795 2.00000
- 162 0.5884 2.00000
- 163 0.6148 2.00000
- 164 0.6590 2.00000
- 165 0.6900 2.00000
- 166 0.7333 2.00000
- 167 0.7463 2.00000
- 168 0.7743 2.00000
- 169 0.8045 2.00000
- 170 0.8133 2.00000
- 171 0.8661 2.00000
- 172 0.8895 2.00000
- 173 0.9237 2.00000
- 174 0.9603 2.00000
- 175 0.9885 2.00000
- 176 1.0133 2.00000
- 177 1.0274 2.00000
- 178 1.0736 2.00000
- 179 1.1012 2.00000
- 180 1.1165 2.00000
- 181 1.1347 2.00000
- 182 1.1547 2.00000
- 183 1.1878 2.00000
- 184 1.2235 2.00000
- 185 1.2508 2.00000
- 186 1.2723 2.00000
- 187 1.2966 2.00000
- 188 1.3271 2.00000
- 189 1.3538 2.00000
- 190 1.3895 2.00000
- 191 1.3938 2.00000
- 192 1.4160 2.00000
- 193 1.4489 2.00000
- 194 1.4647 2.00000
- 195 1.5179 2.00000
- 196 1.5603 2.00000
- 197 1.5767 2.00000
- 198 1.6040 2.00000
- 199 1.6384 2.00000
- 200 1.6587 2.00000
- 201 1.6818 2.00000
- 202 1.7106 2.00000
- 203 1.7356 2.00000
- 204 1.7694 2.00000
- 205 1.8108 2.00000
- 206 1.8285 2.00000
- 207 1.8450 2.00000
- 208 1.9021 2.00000
- 209 1.9115 2.00000
- 210 1.9369 2.00000
- 211 1.9818 2.00000
- 212 1.9954 2.00000
- 213 2.0268 2.00000
- 214 2.0367 2.00000
- 215 2.0704 2.00000
- 216 2.1097 2.00000
- 217 2.1320 2.00000
- 218 2.1513 2.00000
- 219 2.1968 2.00000
- 220 2.2233 2.00000
- 221 2.2507 2.00000
- 222 2.2817 2.00000
- 223 2.3078 2.00000
- 224 2.3326 2.00000
- 225 2.3788 2.00000
- 226 2.3891 2.00000
- 227 2.4147 2.00000
- 228 2.4500 2.00000
- 229 2.4698 2.00000
- 230 2.4841 2.00000
- 231 2.5047 2.00000
- 232 2.5354 2.00000
- 233 2.5667 2.00000
- 234 2.5956 2.00000
- 235 2.6176 2.00000
- 236 2.6383 2.00000
- 237 2.6624 2.00000
- 238 2.7026 2.00000
- 239 2.7482 2.00000
- 240 2.7873 2.00000
- 241 2.8288 2.00000
- 242 2.8743 2.00000
- 243 2.9305 2.00000
- 244 2.9786 2.00000
- 245 2.9978 2.00000
- 246 3.0663 2.00000
- 247 3.0909 2.00000
- 248 3.1641 2.00000
- 249 3.2393 2.00000
- 250 3.3134 2.00000
- 251 3.3745 2.00000
- 252 3.4616 2.00000
- 253 3.5190 2.00000
- 254 3.5415 2.00000
- 255 3.6017 2.00000
- 256 3.9703 2.00000
- 257 7.3210 0.00000
- 258 7.5741 0.00000
- 259 7.6257 0.00000
- 260 7.6938 0.00000
- 261 7.7646 0.00000
- 262 7.9099 0.00000
- 263 7.9275 0.00000
- 264 7.9721 0.00000
- 265 8.0472 0.00000
- 266 8.1472 0.00000
- 267 8.2104 0.00000
- 268 8.2465 0.00000
- 269 8.2860 0.00000
- 270 8.3662 0.00000
- 271 8.4060 0.00000
- 272 8.4780 0.00000
- 273 8.5171 0.00000
- 274 8.5636 0.00000
- 275 8.6592 0.00000
- 276 8.6688 0.00000
- 277 8.6964 0.00000
- 278 8.7505 0.00000
- 279 8.8432 0.00000
- 280 8.8748 0.00000
- 281 8.9026 0.00000
- 282 8.9280 0.00000
- 283 8.9604 0.00000
- 284 9.0030 0.00000
- 285 9.0304 0.00000
- 286 9.0557 0.00000
- 287 9.1162 0.00000
- 288 9.1389 0.00000
- 289 9.1856 0.00000
- 290 9.2068 0.00000
- 291 9.2422 0.00000
- 292 9.2852 0.00000
- 293 9.3005 0.00000
- 294 9.3633 0.00000
- 295 9.4124 0.00000
- 296 9.4339 0.00000
- 297 9.4959 0.00000
- 298 9.5624 0.00000
- 299 9.6063 0.00000
- 300 9.6429 0.00000
- 301 9.6728 0.00000
- 302 9.7214 0.00000
- 303 9.7670 0.00000
- 304 9.8557 0.00000
- 305 9.8835 0.00000
- 306 9.9360 0.00000
- 307 9.9922 0.00000
- 308 10.1349 0.00000
-
- k-point 4 : 0.2500 -0.2500 0.2500
- band No. band energies occupation
- 1 -16.3304 2.00000
- 2 -16.1551 2.00000
- 3 -16.0109 2.00000
- 4 -15.9450 2.00000
- 5 -15.7480 2.00000
- 6 -15.7359 2.00000
- 7 -15.6939 2.00000
- 8 -15.5796 2.00000
- 9 -15.5183 2.00000
- 10 -15.4159 2.00000
- 11 -15.3626 2.00000
- 12 -15.3013 2.00000
- 13 -15.2381 2.00000
- 14 -15.1590 2.00000
- 15 -15.1424 2.00000
- 16 -15.0783 2.00000
- 17 -15.0149 2.00000
- 18 -14.9785 2.00000
- 19 -14.9156 2.00000
- 20 -14.8771 2.00000
- 21 -14.8431 2.00000
- 22 -14.7975 2.00000
- 23 -14.7637 2.00000
- 24 -14.7284 2.00000
- 25 -14.6925 2.00000
- 26 -14.6741 2.00000
- 27 -14.6339 2.00000
- 28 -14.6152 2.00000
- 29 -14.5744 2.00000
- 30 -14.5542 2.00000
- 31 -14.5334 2.00000
- 32 -14.5141 2.00000
- 33 -14.4842 2.00000
- 34 -14.4554 2.00000
- 35 -14.4237 2.00000
- 36 -14.4017 2.00000
- 37 -14.3795 2.00000
- 38 -14.3444 2.00000
- 39 -14.3353 2.00000
- 40 -14.2998 2.00000
- 41 -14.2681 2.00000
- 42 -14.2469 2.00000
- 43 -14.2186 2.00000
- 44 -14.1995 2.00000
- 45 -14.1465 2.00000
- 46 -14.1069 2.00000
- 47 -14.0816 2.00000
- 48 -14.0547 2.00000
- 49 -14.0043 2.00000
- 50 -13.9896 2.00000
- 51 -13.9787 2.00000
- 52 -13.9413 2.00000
- 53 -13.8948 2.00000
- 54 -13.8243 2.00000
- 55 -13.7772 2.00000
- 56 -13.7245 2.00000
- 57 -13.6321 2.00000
- 58 -13.5913 2.00000
- 59 -13.5236 2.00000
- 60 -13.4839 2.00000
- 61 -13.3707 2.00000
- 62 -13.2878 2.00000
- 63 -13.1789 2.00000
- 64 -13.0358 2.00000
- 65 -2.6141 2.00000
- 66 -2.5513 2.00000
- 67 -2.5309 2.00000
- 68 -2.4481 2.00000
- 69 -2.3515 2.00000
- 70 -2.2828 2.00000
- 71 -2.2263 2.00000
- 72 -2.2030 2.00000
- 73 -2.1340 2.00000
- 74 -2.0917 2.00000
- 75 -2.0500 2.00000
- 76 -2.0039 2.00000
- 77 -1.9481 2.00000
- 78 -1.9231 2.00000
- 79 -1.8675 2.00000
- 80 -1.8415 2.00000
- 81 -1.8023 2.00000
- 82 -1.7789 2.00000
- 83 -1.7199 2.00000
- 84 -1.6795 2.00000
- 85 -1.6519 2.00000
- 86 -1.6277 2.00000
- 87 -1.6083 2.00000
- 88 -1.5726 2.00000
- 89 -1.5399 2.00000
- 90 -1.5299 2.00000
- 91 -1.4686 2.00000
- 92 -1.4528 2.00000
- 93 -1.4205 2.00000
- 94 -1.3806 2.00000
- 95 -1.3551 2.00000
- 96 -1.3148 2.00000
- 97 -1.2945 2.00000
- 98 -1.2869 2.00000
- 99 -1.2491 2.00000
- 100 -1.2269 2.00000
- 101 -1.2051 2.00000
- 102 -1.1787 2.00000
- 103 -1.1373 2.00000
- 104 -1.1126 2.00000
- 105 -1.0952 2.00000
- 106 -1.0617 2.00000
- 107 -1.0495 2.00000
- 108 -1.0120 2.00000
- 109 -0.9800 2.00000
- 110 -0.9617 2.00000
- 111 -0.9216 2.00000
- 112 -0.9011 2.00000
- 113 -0.8784 2.00000
- 114 -0.8662 2.00000
- 115 -0.8113 2.00000
- 116 -0.7915 2.00000
- 117 -0.7644 2.00000
- 118 -0.7533 2.00000
- 119 -0.7221 2.00000
- 120 -0.6833 2.00000
- 121 -0.6512 2.00000
- 122 -0.6305 2.00000
- 123 -0.6061 2.00000
- 124 -0.5843 2.00000
- 125 -0.5340 2.00000
- 126 -0.4773 2.00000
- 127 -0.4574 2.00000
- 128 -0.4273 2.00000
- 129 -0.3927 2.00000
- 130 -0.3606 2.00000
- 131 -0.3523 2.00000
- 132 -0.3124 2.00000
- 133 -0.3017 2.00000
- 134 -0.2550 2.00000
- 135 -0.2453 2.00000
- 136 -0.2052 2.00000
- 137 -0.1804 2.00000
- 138 -0.1273 2.00000
- 139 -0.0880 2.00000
- 140 -0.0593 2.00000
- 141 -0.0336 2.00000
- 142 -0.0078 2.00000
- 143 0.0210 2.00000
- 144 0.0401 2.00000
- 145 0.0982 2.00000
- 146 0.1227 2.00000
- 147 0.1622 2.00000
- 148 0.1729 2.00000
- 149 0.2078 2.00000
- 150 0.2129 2.00000
- 151 0.2547 2.00000
- 152 0.2793 2.00000
- 153 0.3097 2.00000
- 154 0.3664 2.00000
- 155 0.3702 2.00000
- 156 0.4279 2.00000
- 157 0.4647 2.00000
- 158 0.4956 2.00000
- 159 0.5322 2.00000
- 160 0.5398 2.00000
- 161 0.5560 2.00000
- 162 0.5992 2.00000
- 163 0.6264 2.00000
- 164 0.6379 2.00000
- 165 0.6735 2.00000
- 166 0.6944 2.00000
- 167 0.7367 2.00000
- 168 0.7735 2.00000
- 169 0.8104 2.00000
- 170 0.8232 2.00000
- 171 0.8520 2.00000
- 172 0.8806 2.00000
- 173 0.9122 2.00000
- 174 0.9415 2.00000
- 175 0.9803 2.00000
- 176 1.0088 2.00000
- 177 1.0298 2.00000
- 178 1.0622 2.00000
- 179 1.0703 2.00000
- 180 1.1144 2.00000
- 181 1.1444 2.00000
- 182 1.1565 2.00000
- 183 1.2010 2.00000
- 184 1.2165 2.00000
- 185 1.2722 2.00000
- 186 1.2959 2.00000
- 187 1.3111 2.00000
- 188 1.3250 2.00000
- 189 1.3730 2.00000
- 190 1.3979 2.00000
- 191 1.4289 2.00000
- 192 1.4403 2.00000
- 193 1.4683 2.00000
- 194 1.4784 2.00000
- 195 1.5094 2.00000
- 196 1.5230 2.00000
- 197 1.5815 2.00000
- 198 1.5997 2.00000
- 199 1.6247 2.00000
- 200 1.6674 2.00000
- 201 1.6800 2.00000
- 202 1.7171 2.00000
- 203 1.7294 2.00000
- 204 1.7558 2.00000
- 205 1.7953 2.00000
- 206 1.8139 2.00000
- 207 1.8496 2.00000
- 208 1.8770 2.00000
- 209 1.9125 2.00000
- 210 1.9409 2.00000
- 211 1.9695 2.00000
- 212 1.9928 2.00000
- 213 2.0232 2.00000
- 214 2.0501 2.00000
- 215 2.0843 2.00000
- 216 2.1173 2.00000
- 217 2.1445 2.00000
- 218 2.1561 2.00000
- 219 2.2018 2.00000
- 220 2.2178 2.00000
- 221 2.2534 2.00000
- 222 2.2678 2.00000
- 223 2.2893 2.00000
- 224 2.3078 2.00000
- 225 2.3518 2.00000
- 226 2.3771 2.00000
- 227 2.4116 2.00000
- 228 2.4446 2.00000
- 229 2.4725 2.00000
- 230 2.4930 2.00000
- 231 2.5094 2.00000
- 232 2.5334 2.00000
- 233 2.5589 2.00000
- 234 2.5862 2.00000
- 235 2.6373 2.00000
- 236 2.6559 2.00000
- 237 2.6846 2.00000
- 238 2.7214 2.00000
- 239 2.7556 2.00000
- 240 2.8100 2.00000
- 241 2.8136 2.00000
- 242 2.8681 2.00000
- 243 2.9286 2.00000
- 244 2.9611 2.00000
- 245 2.9964 2.00000
- 246 3.0663 2.00000
- 247 3.1186 2.00000
- 248 3.1597 2.00000
- 249 3.2210 2.00000
- 250 3.2847 2.00000
- 251 3.4000 2.00000
- 252 3.4579 2.00000
- 253 3.5110 2.00000
- 254 3.5633 2.00000
- 255 3.5976 2.00000
- 256 3.9715 2.00000
- 257 7.3226 0.00000
- 258 7.5528 0.00000
- 259 7.6285 0.00000
- 260 7.7165 0.00000
- 261 7.8104 0.00000
- 262 7.8562 0.00000
- 263 7.9296 0.00000
- 264 8.0129 0.00000
- 265 8.0476 0.00000
- 266 8.1294 0.00000
- 267 8.1873 0.00000
- 268 8.2450 0.00000
- 269 8.2773 0.00000
- 270 8.3398 0.00000
- 271 8.3961 0.00000
- 272 8.4633 0.00000
- 273 8.5234 0.00000
- 274 8.5828 0.00000
- 275 8.6575 0.00000
- 276 8.7044 0.00000
- 277 8.7481 0.00000
- 278 8.7827 0.00000
- 279 8.8062 0.00000
- 280 8.8513 0.00000
- 281 8.8877 0.00000
- 282 8.9235 0.00000
- 283 8.9835 0.00000
- 284 9.0125 0.00000
- 285 9.0425 0.00000
- 286 9.0776 0.00000
- 287 9.1200 0.00000
- 288 9.1619 0.00000
- 289 9.1691 0.00000
- 290 9.1913 0.00000
- 291 9.2159 0.00000
- 292 9.2922 0.00000
- 293 9.3104 0.00000
- 294 9.3717 0.00000
- 295 9.4264 0.00000
- 296 9.4674 0.00000
- 297 9.5022 0.00000
- 298 9.5410 0.00000
- 299 9.6278 0.00000
- 300 9.6452 0.00000
- 301 9.7019 0.00000
- 302 9.7294 0.00000
- 303 9.7889 0.00000
- 304 9.8416 0.00000
- 305 9.8925 0.00000
- 306 9.9433 0.00000
- 307 10.0224 0.00000
- 308 10.1442 0.00000
-
-
---------------------------------------------------------------------------------------------------------
-
-
- soft charge-density along one line, spin component 1
- 0 1 2 3 4 5 6 7 8 9
- total charge-density along one line
-
- pseudopotential strength for first ion, spin component: 1
- -5.514 0.004 0.002 -0.011 -0.004 -6.891 0.005 0.003
- 0.004 -5.508 0.003 0.003 0.004 0.005 -6.883 0.005
- 0.002 0.003 -5.495 -0.001 0.005 0.003 0.005 -6.866
- -0.011 0.003 -0.001 -5.500 0.003 -0.014 0.004 -0.002
- -0.004 0.004 0.005 0.003 -5.505 -0.005 0.006 0.007
- -6.891 0.005 0.003 -0.014 -0.005 -8.592 0.006 0.004
- 0.005 -6.883 0.005 0.004 0.006 0.006 -8.583 0.007
- 0.003 0.005 -6.866 -0.002 0.007 0.004 0.007 -8.560
- -0.014 0.004 -0.002 -6.872 0.004 -0.019 0.006 -0.002
- -0.005 0.006 0.007 0.004 -6.878 -0.007 0.007 0.009
- -0.001 0.003 -0.002 0.001 0.000 -0.001 0.003 -0.003
- -0.001 0.004 -0.003 0.002 -0.000 -0.002 0.005 -0.004
- -0.048 0.058 0.020 0.007 0.017 -0.060 0.071 0.025
- 0.007 -0.011 0.038 -0.037 -0.031 0.009 -0.014 0.048
- -0.029 0.007 0.064 -0.004 -0.100 -0.036 0.009 0.080
- 0.070 -0.078 -0.027 -0.010 -0.021 0.088 -0.096 -0.033
- -0.010 0.011 -0.051 0.055 0.041 -0.012 0.014 -0.063
- 0.036 -0.010 -0.090 0.005 0.141 0.045 -0.012 -0.111
- total augmentation occupancy for first ion, spin component: 1
- 14.189 -0.305 -1.559 2.279 2.288 -9.293 0.231 1.042 -1.531 -1.533 -0.133 0.066 -0.055 -0.028 0.187 0.007
- -0.305 16.628 -5.188 -1.590 1.617 0.227 -11.011 3.536 1.118 -1.101 -0.293 -0.082 -0.494 0.115 -0.037 0.009
- -1.559 -5.188 10.256 2.732 -2.148 1.041 3.534 -6.690 -1.850 1.429 0.494 -0.096 -0.116 -0.278 -0.443 -0.007
- 2.279 -1.590 2.732 11.710 0.461 -1.530 1.116 -1.851 -7.670 -0.326 0.021 0.180 0.004 -0.187 0.440 -0.003
- 2.288 1.617 -2.148 0.461 6.799 -1.534 -1.099 1.426 -0.328 -4.349 -0.122 0.047 -0.025 0.493 0.634 0.009
- -9.293 0.227 1.041 -1.530 -1.534 6.123 -0.168 -0.701 1.037 1.035 0.069 -0.024 0.047 0.011 -0.119 -0.005
- 0.231 -11.011 3.534 1.116 -1.099 -0.168 7.335 -2.420 -0.784 0.751 0.213 0.049 0.319 -0.074 0.014 -0.005
- 1.042 3.536 -6.690 -1.851 1.426 -0.701 -2.420 4.387 1.259 -0.958 -0.326 0.052 0.068 0.182 0.283 0.005
- -1.531 1.118 -1.850 -7.670 -0.328 1.037 -0.784 1.259 5.050 0.231 -0.037 -0.105 -0.005 0.130 -0.297 0.002
- -1.533 -1.101 1.429 -0.326 -4.349 1.035 0.751 -0.958 0.231 2.796 0.074 -0.026 0.015 -0.321 -0.404 -0.005
- -0.133 -0.293 0.494 0.021 -0.122 0.069 0.213 -0.326 -0.037 0.074 0.736 -0.492 -0.098 0.084 -0.151 0.004
- 0.066 -0.082 -0.096 0.180 0.047 -0.024 0.049 0.052 -0.105 -0.026 -0.492 0.764 0.094 -0.078 0.129 -0.009
- -0.055 -0.494 -0.116 0.004 -0.025 0.047 0.319 0.068 -0.005 0.015 -0.098 0.094 0.527 -0.041 0.002 -0.004
- -0.028 0.115 -0.278 -0.187 0.493 0.011 -0.074 0.182 0.130 -0.321 0.084 -0.078 -0.041 0.587 0.032 0.006
- 0.187 -0.037 -0.443 0.440 0.634 -0.119 0.014 0.283 -0.297 -0.404 -0.151 0.129 0.002 0.032 0.523 0.000
- 0.007 0.009 -0.007 -0.003 0.009 -0.005 -0.005 0.005 0.002 -0.005 0.004 -0.009 -0.004 0.006 0.000 0.001
- -0.004 -0.048 0.017 0.004 -0.009 0.002 0.031 -0.011 -0.002 0.004 -0.003 0.006 0.006 -0.007 -0.002 -0.000
- -0.006 0.001 -0.010 0.008 0.013 0.004 -0.001 0.007 -0.006 -0.009 0.002 -0.000 -0.000 -0.001 0.001 -0.000
-
-
------------------------- aborting loop because EDIFF is reached ----------------------------------------
-
-
- CHARGE: cpu time 0.6524: real time 0.6580
- FORLOC: cpu time 0.1073: real time 0.1080
- FORNL : cpu time 3.7556: real time 3.7867
- STRESS: cpu time 32.1151: real time 32.4855
- FORCOR: cpu time 0.5653: real time 0.5684
- FORHAR: cpu time 0.1330: real time 0.1337
- MIXING: cpu time 0.0509: real time 0.0510
- OFIELD: cpu time 0.0001: real time 0.0001
-
- FORCE on cell =-STRESS in cart. coord. units (eV):
- Direction XX YY ZZ XY YZ ZX
- --------------------------------------------------------------------------------------
- Alpha Z 1957.98899 1957.98899 1957.98899
- Ewald -8161.85867 -8278.47945 -8156.67529 74.31088 -161.94994 344.60183
- Hartree 3064.24871 2828.07770 3227.37795 22.96482 -59.03306 30.12029
- E(xc) -2632.86545 -2640.07933 -2618.60921 -3.70788 2.55607 -9.52289
- Local -3057.19804 -2700.71691 -3241.47679 -97.74520 220.54124 -351.22832
- n-local -1271.67828 -1246.83532 -1321.10681 11.01400 -7.80452 35.30077
- augment 493.52008 489.54188 500.29925 -0.86058 0.23504 -2.79107
- Kinetic 9667.03680 9603.65506 9713.91416 -5.56687 -4.63568 -15.81643
- Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
- -------------------------------------------------------------------------------------
- Total 59.19414 13.15260 61.71225 0.40917 -10.09083 30.66417
- in kB 87.95956 19.54412 91.70134 0.60800 -14.99448 45.56544
- external pressure = 66.40 kB Pullay stress = 0.00 kB
-
-
- VOLUME and BASIS-vectors are now :
- -----------------------------------------------------------------------------
- energy-cutoff : 500.00
- volume of cell : 1078.22
- direct lattice vectors reciprocal lattice vectors
- 10.129786000 0.000000000 0.000000000 0.098718769 0.000000000 0.016470596
- 1.730355000 0.000000000-10.371119000 0.000000000 0.000000000 -0.096421611
- 0.000000000 10.263143000 0.000000000 0.000000000 0.097436039 0.000000000
-
- length of vectors
- 10.129786000 10.514477530 10.263143000 0.100083344 0.096421611 0.097436039
-
-
- FORCES acting on ions
- electron-ion (+dipol) ewald-force non-local-force convergence-correction
- -----------------------------------------------------------------------------------------------
- 0.388E+02 -.167E+02 0.165E+02 -.372E+02 0.161E+02 -.166E+02 -.184E+01 -.152E+01 0.926E+00 -.456E-03 0.259E-02 -.210E-02
- -.147E+02 -.319E+01 -.172E+02 0.132E+02 0.300E+01 0.173E+02 0.239E+01 -.235E+01 -.508E+00 0.476E-03 0.305E-04 0.217E-02
- 0.314E+02 -.791E+01 0.126E+02 -.304E+02 0.775E+01 -.126E+02 0.680E+00 0.130E+01 -.245E+01 0.562E-03 0.305E-02 0.248E-03
- 0.106E+02 0.292E+02 -.209E+02 -.127E+02 -.261E+02 0.187E+02 0.807E+00 0.668E-01 0.333E+01 -.241E-02 -.978E-03 -.283E-02
- 0.218E+02 -.825E+01 0.348E+02 -.229E+02 0.662E+01 -.323E+02 -.986E-01 0.916E+00 -.523E+00 -.155E-02 0.133E-02 -.225E-02
- 0.702E+01 0.932E+01 0.263E+02 -.747E+01 -.977E+01 -.246E+02 -.355E+01 -.282E+01 -.706E+00 -.116E-02 -.281E-02 0.570E-03
- 0.147E+02 0.338E+02 -.500E+01 -.147E+02 -.324E+02 0.481E+01 -.102E+01 -.244E+01 0.905E-02 -.151E-02 -.257E-02 -.506E-03
- -.170E+02 -.589E+01 -.853E+00 0.182E+02 0.433E+01 0.307E+01 0.161E+01 -.465E+00 0.190E+01 0.305E-02 -.261E-02 0.290E-02
- 0.184E+02 -.816E+00 -.471E+02 -.178E+02 0.194E+01 0.457E+02 -.261E+01 -.883E+00 0.358E+01 -.377E-02 -.234E-02 0.257E-02
- 0.312E+02 -.192E+02 0.542E+00 -.297E+02 0.178E+02 -.181E+01 -.240E+01 -.415E+00 0.997E+00 -.366E-02 -.337E-02 0.923E-04
- 0.126E+02 -.755E+00 0.158E+02 -.130E+02 -.500E+00 -.171E+02 -.207E+01 -.269E+01 -.293E+01 0.438E-03 -.291E-02 -.319E-02
- -.148E+02 -.240E+02 0.576E+01 0.118E+02 0.245E+02 -.498E+01 -.130E+01 0.288E+01 0.166E+01 -.284E-02 -.151E-02 -.295E-02
- -.375E+02 0.945E+01 0.206E+01 0.378E+02 -.105E+02 -.245E+01 0.299E+01 0.123E+01 0.136E+01 0.113E-02 0.859E-03 -.248E-02
- -.384E+02 0.179E+02 -.631E+02 0.366E+02 -.165E+02 0.608E+02 0.256E+01 0.189E+01 0.337E+01 -.194E-02 0.204E-02 -.479E-03
- -.479E+01 -.417E+02 0.216E+02 0.591E+01 0.415E+02 -.198E+02 -.893E+00 0.335E+01 -.174E+01 0.115E-02 0.218E-04 -.110E-02
- -.134E+02 -.540E+00 0.177E+02 0.127E+02 0.151E+01 -.163E+02 -.114E+00 0.666E+00 0.822E+00 -.153E-03 0.254E-02 0.298E-02
- -.234E+02 0.370E+01 -.586E+02 0.232E+02 -.479E+01 0.573E+02 0.487E+01 0.687E+00 0.350E+01 -.184E-02 0.163E-02 0.444E-02
- 0.209E+02 0.234E+02 -.578E+00 -.194E+02 -.215E+02 0.179E+00 -.144E+01 -.304E+00 -.306E+00 -.218E-02 0.371E-02 0.247E-03
- 0.173E+02 0.110E+01 0.276E+02 -.151E+02 -.945E+00 -.262E+02 -.354E+00 -.349E+00 -.224E+01 0.191E-02 -.182E-02 0.485E-04
- 0.137E+02 -.131E+02 0.202E+02 -.137E+02 0.120E+02 -.204E+02 -.129E+01 0.248E+01 0.750E+00 -.215E-02 0.186E-02 -.360E-02
- -.130E+02 -.732E+02 -.130E+02 0.124E+02 0.714E+02 0.133E+02 0.298E+01 0.491E+01 0.161E+01 -.220E-02 -.563E-03 -.434E-03
- -.743E+01 -.319E+01 -.315E+02 0.714E+01 0.373E+01 0.322E+02 -.903E-01 0.265E+01 0.128E+01 0.130E-03 0.359E-02 0.136E-02
- -.333E+02 0.244E+02 -.231E+00 0.331E+02 -.238E+02 -.208E+01 -.351E+00 -.143E+01 -.404E+00 0.932E-03 0.640E-03 0.360E-03
- -.547E+02 0.263E+02 0.355E+02 0.551E+02 -.247E+02 -.362E+02 0.525E+01 -.275E+00 -.512E+00 0.408E-02 0.216E-02 -.341E-02
- 0.237E+02 0.613E+01 -.350E+02 -.238E+02 -.450E+01 0.336E+02 -.171E+01 -.384E+00 0.543E-01 -.106E-02 0.311E-02 0.250E-02
- -.563E+01 -.549E+01 -.101E+02 0.577E+01 0.545E+01 0.826E+01 0.194E+01 -.145E+01 -.661E+00 0.300E-02 -.251E-02 -.222E-02
- -.421E+01 -.443E+01 -.200E+02 0.390E+01 0.409E+01 0.212E+02 -.841E+00 -.719E+00 0.345E+01 0.271E-02 -.195E-02 0.659E-03
- -.239E+01 -.197E+02 0.901E+01 0.219E+01 0.180E+02 -.858E+01 0.107E+01 0.440E+00 -.134E+01 0.182E-02 -.331E-02 0.289E-02
- -.672E+01 0.520E+02 0.713E+01 0.759E+01 -.512E+02 -.797E+01 0.925E+00 -.466E+01 -.159E+00 0.201E-02 -.276E-02 0.688E-03
- -.910E+00 0.279E+02 0.144E+02 0.117E+01 -.286E+02 -.128E+02 0.346E+01 -.991E+00 -.338E+01 0.360E-02 0.863E-03 -.817E-03
- 0.174E+02 -.204E+02 -.256E+02 -.161E+02 0.194E+02 0.232E+02 -.147E+01 0.106E+01 0.978E+00 0.617E-03 0.214E-02 0.182E-02
- 0.136E+02 -.143E+02 -.469E+02 -.141E+02 0.138E+02 0.450E+02 0.760E+00 0.300E+00 0.367E+01 0.103E-02 0.187E-02 0.271E-02
- -.335E+02 -.495E+01 -.112E+02 0.445E+02 0.244E+01 0.185E+01 -.935E+01 0.597E+01 0.832E+01 -.349E-03 -.103E-02 0.282E-02
- 0.190E+01 0.321E+02 -.326E+02 -.608E+01 -.344E+02 0.286E+02 0.372E+01 0.300E+00 0.526E+01 -.166E-02 0.674E-03 -.271E-03
- -.514E+02 -.233E+01 0.321E+02 0.561E+02 0.113E+02 -.263E+02 -.240E+01 -.111E+02 -.646E+01 -.489E-02 -.766E-03 -.246E-02
- 0.744E+02 -.850E+01 0.586E+02 -.704E+02 -.874E+01 -.655E+02 -.854E+01 0.168E+02 0.411E+01 -.468E-02 0.216E-02 -.410E-02
- -.127E+02 0.317E+02 0.174E+00 0.263E+02 -.372E+02 -.525E+01 -.143E+02 0.650E+01 0.590E+01 -.797E-03 -.341E-02 0.191E-02
- -.185E+01 -.703E+01 -.300E+02 -.371E+01 0.201E+01 0.298E+02 0.840E+01 0.715E+01 0.181E+01 0.296E-02 -.826E-04 0.874E-02
- 0.394E+02 -.723E+02 -.478E+02 -.421E+02 0.763E+02 0.462E+02 -.905E+00 0.109E+01 0.154E+01 -.337E-03 -.428E-03 0.248E-02
- 0.457E+02 -.265E+00 0.399E+00 -.421E+02 0.893E+01 -.360E+00 -.708E+01 -.828E+01 -.525E+00 -.317E-02 -.435E-02 -.536E-03
- -.274E+02 -.246E+02 0.204E+01 0.430E+02 0.248E+02 -.727E+01 -.128E+02 0.408E+01 0.415E+01 0.372E-02 -.496E-03 -.353E-02
- 0.366E+02 -.167E+02 0.258E+02 -.247E+02 0.217E+02 -.315E+02 -.141E+02 -.583E+01 0.531E+01 -.377E-02 -.160E-03 -.734E-02
- -.231E+02 0.968E+01 -.254E+02 0.276E+02 -.598E+01 0.306E+02 -.183E+01 -.606E+01 -.556E+01 -.386E-02 -.736E-03 0.839E-03
- -.150E+02 0.194E+02 -.124E+02 0.152E+02 -.174E+02 0.574E+01 0.125E+01 -.477E+01 0.647E+01 -.209E-02 -.364E-02 0.193E-02
- 0.927E+01 -.440E+02 -.644E+00 -.121E+00 0.401E+02 -.382E+01 -.105E+02 0.624E+01 0.390E+01 -.377E-02 -.502E-02 0.587E-02
- -.841E+02 0.329E+02 -.842E+01 0.844E+02 -.332E+02 0.270E+01 0.258E+01 -.114E+00 0.578E+01 0.467E-02 0.173E-02 0.391E-02
- -.327E+02 0.541E+01 0.510E+02 0.243E+02 -.160E+02 -.568E+02 0.116E+02 0.113E+02 0.580E+01 -.118E-02 -.324E-02 -.360E-02
- 0.912E+00 -.188E+02 0.231E+02 0.651E+01 0.190E+02 -.271E+02 -.616E+01 -.166E+01 0.389E+01 -.173E-02 -.201E-02 -.505E-02
- -.114E+02 -.286E+02 -.215E+02 0.427E+01 0.269E+02 0.254E+02 0.842E+01 0.187E+01 -.295E+01 -.229E-02 -.183E-02 -.238E-02
- 0.290E+01 0.981E+01 0.108E+02 -.669E+01 -.105E+02 -.729E+01 0.554E+00 -.228E+01 -.628E+01 0.520E-02 -.446E-03 0.352E-02
- -.582E+02 -.460E+01 0.508E+02 0.659E+02 0.190E+02 -.526E+02 -.880E+01 -.156E+02 0.113E+01 0.498E-02 -.387E-02 -.495E-02
- 0.135E+01 -.164E+02 -.680E+02 0.197E+01 0.229E+02 0.608E+02 -.422E+01 -.666E+01 0.100E+02 0.432E-02 -.420E-02 0.475E-02
- -.337E+02 0.521E+02 -.232E+01 0.214E+02 -.573E+02 0.289E+01 0.127E+02 0.326E+01 0.246E+00 -.257E-03 -.790E-03 -.551E-03
- -.343E+02 -.305E+02 -.104E+02 0.343E+02 0.263E+02 0.494E+01 0.118E+01 0.527E+01 0.589E+01 -.269E-02 0.120E-02 -.319E-02
- -.471E+02 0.499E+02 -.344E+02 0.436E+02 -.525E+02 0.312E+02 0.495E+01 0.182E+01 0.252E+01 -.401E-02 0.266E-02 -.758E-03
- 0.602E+01 0.273E+02 -.329E+02 -.382E+01 -.318E+02 0.314E+02 -.384E+01 0.337E+01 0.277E+01 -.454E-03 -.244E-02 -.357E-02
- 0.273E+02 0.818E+02 -.795E+01 -.224E+02 -.829E+02 0.314E+01 -.566E+01 -.241E+01 0.367E+01 -.503E-02 -.103E-02 0.174E-03
- -.766E+01 -.596E+02 -.783E+01 0.679E+01 0.639E+02 0.302E+01 -.158E+01 -.226E+01 0.419E+01 0.327E-02 -.330E-03 -.239E-02
- -.599E+02 0.598E+02 -.310E+02 0.574E+02 -.504E+02 0.265E+02 0.383E+01 -.116E+02 0.406E+01 -.212E-02 0.392E-02 0.525E-02
- -.950E+00 0.698E+01 0.592E+01 -.205E+01 -.583E+01 -.272E+01 0.350E+01 -.155E+01 -.316E+01 -.274E-02 0.105E-02 0.373E-02
- 0.183E+02 0.111E+02 0.102E+02 -.193E+02 -.111E+02 -.847E+01 0.669E+00 -.855E+00 -.775E+00 0.665E-03 0.259E-02 -.177E-02
- -.314E+02 0.288E+02 -.314E+01 0.379E+02 -.247E+02 -.107E+01 -.803E+01 -.652E+01 0.449E+01 -.406E-02 0.576E-02 0.387E-02
- -.130E+01 -.125E+02 0.234E+01 0.398E+01 0.784E+01 -.254E+01 -.297E+01 0.562E+01 -.860E+00 0.180E-02 -.195E-02 0.272E-02
- 0.299E+02 0.436E+02 0.505E+02 -.276E+02 -.415E+02 -.507E+02 -.384E+01 -.353E+01 -.183E+01 -.440E-02 0.673E-02 -.365E-02
- 0.125E+02 0.221E+02 -.215E+02 -.133E+02 -.242E+02 0.171E+02 0.392E+00 0.927E+00 0.622E+01 -.240E-02 0.393E-02 0.637E-02
- 0.297E+01 -.503E+02 0.207E+02 -.300E+01 0.469E+02 -.236E+02 -.859E+00 0.421E+01 0.127E+01 0.409E-02 -.515E-02 0.360E-02
- -.548E+02 0.170E+02 0.403E+02 0.646E+02 -.152E+02 -.506E+02 -.824E+01 -.147E+01 0.100E+02 0.110E-02 0.244E-02 -.601E-02
- 0.336E+02 -.131E+02 0.514E+02 -.308E+02 0.902E+01 -.535E+02 -.341E+01 0.521E+01 0.233E+01 -.460E-02 0.676E-02 -.487E-02
- -.472E+02 -.423E+02 0.199E+01 0.424E+02 0.424E+02 0.522E+00 0.791E+01 0.939E+00 -.995E+00 -.157E-02 -.132E-02 -.495E-02
- -.409E+02 -.239E+02 -.298E+02 0.360E+02 0.143E+02 0.303E+02 0.478E+01 0.109E+02 -.221E+01 0.285E-02 0.178E-02 0.218E-02
- 0.204E+01 -.170E+01 -.947E+00 -.165E+01 -.372E+01 -.215E+01 0.285E+00 0.551E+01 0.383E+01 -.434E-02 -.717E-04 0.522E-03
- 0.100E+02 0.744E+01 0.261E+02 -.103E+02 -.113E+02 -.275E+02 -.245E+01 0.457E+01 -.101E+01 -.243E-02 -.104E-02 0.477E-02
- -.119E+02 -.188E+02 0.695E+01 0.585E+01 0.164E+02 0.765E+00 0.682E+01 0.286E+01 -.676E+01 -.266E-02 -.140E-02 -.638E-02
- -.294E+01 -.235E+02 -.141E+02 -.225E+01 0.362E+02 0.222E+02 0.680E+01 -.131E+02 -.899E+01 0.864E-03 -.701E-02 0.369E-02
- 0.908E+01 -.198E+02 -.341E+02 -.197E+02 0.273E+02 0.397E+02 0.122E+02 -.934E+01 -.424E+01 -.412E-02 -.283E-02 -.453E-02
- 0.419E+02 -.529E+02 0.103E+02 -.419E+02 0.540E+02 -.121E+02 -.905E+00 0.181E+01 -.578E+00 -.137E-02 0.545E-02 -.197E-02
- 0.402E+02 -.166E+02 0.612E+02 -.426E+02 0.145E+02 -.634E+02 -.908E-01 0.351E+01 0.227E+01 0.314E-02 0.826E-02 -.600E-02
- 0.798E+01 0.531E+01 0.576E+01 -.125E+02 -.132E+02 0.288E+01 0.551E+01 0.881E+01 -.113E+02 -.111E-02 0.175E-02 -.457E-02
- 0.809E+01 -.255E+02 -.452E+01 -.236E+01 0.192E+02 0.108E+02 -.725E+01 0.745E+01 -.616E+01 0.607E-02 -.333E-02 0.239E-02
- 0.350E+01 -.305E+02 -.102E+02 -.706E+01 0.361E+02 0.631E+01 0.324E+01 -.491E+01 0.257E+01 0.748E-03 -.122E-02 0.398E-02
- 0.605E+02 -.113E+02 -.653E+02 -.514E+02 0.103E+02 0.686E+02 -.131E+02 0.479E+00 -.419E+00 -.310E-02 0.626E-03 0.683E-02
- 0.589E+02 0.553E+02 0.398E+02 -.697E+02 -.553E+02 -.447E+02 0.108E+02 -.186E+01 0.377E+01 0.314E-04 -.187E-02 -.303E-02
- 0.114E+01 0.194E+02 0.145E+02 -.549E+01 -.143E+02 -.520E+01 0.293E+01 -.430E+01 -.848E+01 0.298E-02 -.344E-02 -.300E-02
- -.698E+01 -.744E+01 -.617E+01 -.224E+01 0.951E+01 0.921E+01 0.113E+02 -.142E+01 -.266E+01 0.461E-02 -.578E-02 0.440E-02
- -.628E+01 0.175E+02 0.489E+02 -.603E+00 -.119E+02 -.505E+02 0.723E+01 -.680E+01 0.183E+01 0.195E-02 -.266E-02 -.284E-02
- -.656E+00 -.589E+02 0.463E+01 0.105E+02 0.665E+02 -.356E+01 -.701E+01 -.403E+01 0.503E+00 0.515E-02 0.638E-03 -.451E-02
- 0.671E+02 -.129E+02 0.200E+02 -.738E+02 0.833E+01 -.195E+02 0.403E+01 0.516E+01 -.108E+01 -.240E-02 -.226E-02 -.267E-02
- -.648E+02 0.377E+02 0.604E+01 0.642E+02 -.466E+02 -.950E+01 0.250E+01 0.806E+01 0.412E+01 0.286E-02 0.632E-02 -.616E-03
- 0.817E+02 0.406E+01 0.776E+01 -.850E+02 0.583E+01 -.691E+01 -.730E+00 -.110E+02 -.225E+01 0.995E-03 -.449E-02 -.148E-02
- 0.575E+02 0.291E+02 0.277E+01 -.582E+02 -.397E+02 -.369E+01 -.695E+00 0.917E+01 0.166E+01 0.345E-02 0.418E-04 0.180E-02
- 0.137E+02 0.534E+02 -.794E+02 -.136E+02 -.513E+02 0.854E+02 -.555E+00 -.257E+01 -.273E+01 0.149E-02 0.944E-02 0.549E-02
- -.345E+02 0.462E+02 0.400E+02 0.255E+02 -.520E+02 -.392E+02 0.831E+01 0.556E+01 -.263E+01 0.441E-02 0.278E-02 -.561E-02
- 0.139E+02 0.110E+02 -.379E+02 -.962E+01 -.988E+01 0.414E+02 -.509E+01 -.238E+01 -.139E+01 0.449E-02 0.378E-02 -.196E-04
- 0.148E+02 0.313E+00 0.525E+01 -.174E+02 0.713E-01 -.278E+01 0.292E+01 -.525E+00 -.204E+01 -.178E-03 -.249E-02 0.190E-02
- -.739E+01 -.252E+02 0.442E+01 0.774E+01 0.239E+02 -.544E+01 0.108E+01 0.256E+01 0.549E+00 0.251E-02 0.779E-02 0.406E-02
- 0.115E+02 -.278E+02 0.183E+02 -.166E+02 0.386E+02 -.185E+02 0.486E+01 -.110E+02 -.130E+01 0.150E-02 0.669E-02 0.304E-02
- -----------------------------------------------------------------------------------------------
- 0.126E+01 -.323E+01 -.619E+02 -.355E-13 -.597E-12 -.149E-12 -.122E+01 0.326E+01 0.619E+02 -.396E-02 0.103E-01 -.471E-02
-
-
- POSITION TOTAL-FORCE (eV/Angst)
- -----------------------------------------------------------------------------------
- 10.25683 7.72984 -9.02546 0.071344 -1.923090 0.620328
- 9.68982 2.70074 -4.20871 0.395911 -2.210425 -0.343474
- 9.09717 0.11795 -1.23138 1.715722 1.042319 -2.161289
- 10.57460 2.26859 -9.39824 -1.477098 3.454308 0.566415
- 9.96444 0.21003 -6.79036 -1.193355 -0.894456 2.199932
- 9.04439 5.54376 -1.14313 -3.514681 -2.851436 1.048731
- 10.01703 5.53399 -6.41943 -0.783776 -0.488496 -0.065946
- 4.28303 2.57758 -4.14260 2.653659 -2.067070 4.126965
- 1.97530 5.13618 -4.19953 -1.625959 0.319805 1.743295
- 1.57101 2.65258 -1.70524 -0.478894 -1.867706 -0.403045
- 5.06796 2.81416 -8.85744 -1.771832 -3.565913 -3.800677
- 2.67788 4.76292 -9.41108 -4.268559 3.140157 2.261395
- 5.03567 7.55497 -9.03611 2.713165 -0.038441 0.989679
- 2.47103 7.83085 -6.73816 0.258499 2.985319 0.401264
- 4.71016 5.12525 -6.44310 0.549046 2.691505 0.489616
- 4.43706 7.70628 -3.73599 -0.816424 1.670134 2.118021
- 1.79472 10.25538 -4.14453 4.172503 -0.483423 1.650521
- 1.65647 8.03018 -1.76017 0.364830 1.806759 -0.634313
- 3.84073 5.39200 -1.17414 2.048842 -0.081901 -0.567937
- 3.01145 10.13861 -9.22651 -1.080043 0.937320 0.437455
- 2.18094 2.41906 -6.72640 2.006101 2.322595 1.648867
- 4.94942 0.08507 -6.51067 -0.494725 2.776391 1.740706
- 4.06834 0.60239 -1.07784 -0.570590 -0.565284 -2.787001
- 7.21650 0.12567 -8.83357 4.967801 1.454466 -1.190387
- 7.01706 0.26808 -3.84103 -1.364023 1.556790 -1.484142
- 7.98854 5.14065 -8.89599 1.732740 -1.209855 -2.695615
- 7.56332 2.76584 -6.65517 -0.852574 -0.832946 4.199286
- 6.93422 5.12848 -3.87478 0.711439 -1.524054 -0.754486
- 6.52515 3.18306 -1.36117 1.600870 -3.076540 -0.876439
- 7.41801 8.08053 -6.54699 3.416039 -1.558670 -1.209773
- 9.16393 7.72575 -3.79125 0.048153 -0.218862 -1.759024
- 6.62294 8.02329 -1.41241 0.142083 -0.283775 1.186457
- 10.31508 6.40601 -2.16549 1.716655 3.455734 -1.057177
- 11.06949 6.97629 -7.31821 -0.457299 -1.988664 1.266692
- 11.57966 6.35648 -9.86049 2.365099 -2.078659 -0.689192
- 1.67682 0.97668 -7.66073 -4.553458 -0.477074 -2.751063
- 7.97436 4.04285 -2.37840 -0.637033 1.056752 0.821207
- 0.51082 1.00145 -2.71923 2.845090 2.124348 1.623678
- 1.15827 1.34716 -5.29333 -3.538805 5.095164 -0.111132
- 9.62034 3.94227 -9.99286 -3.516173 0.392659 -0.485412
- 8.76815 3.91209 -7.35548 2.683820 4.304817 -1.085279
- 2.00761 1.39541 -10.26447 -2.189875 -0.769130 -0.407237
- 10.32490 6.44802 -4.72589 2.739806 -2.352104 -0.331267
- 3.37164 4.09155 -5.06729 1.401336 -2.708478 -0.197978
- 3.08825 3.83222 -2.34428 -1.308203 2.306062 -0.557061
- 5.41626 1.54745 -2.31739 2.933649 -0.396144 0.063357
- 10.05177 3.78348 -0.50332 3.200582 0.728261 0.011823
- 4.38870 4.39793 -10.16402 1.268163 -1.519690 -0.120855
- 3.66601 3.90303 -7.73914 1.257931 0.156882 0.905175
- 6.48191 1.36446 -7.37973 -3.226088 -3.009059 -2.736868
- 6.74386 1.74279 -9.89981 -1.066594 -1.196411 -0.745385
- 6.00216 1.57497 -5.09295 -0.887702 -0.154023 2.828766
- 3.52950 6.69022 -8.27975 0.305115 -1.921822 0.822771
- 2.67063 6.05317 -5.83459 1.199300 0.997510 0.425288
- 3.71523 9.24500 -7.42101 1.427772 -0.772679 -0.721777
- 6.07446 6.67688 -7.24717 -1.637791 -1.064934 1.181558
- 1.46031 9.55574 -5.96801 -0.744889 -3.474453 -1.138557
- 6.59745 6.23794 -9.58733 -2.450856 2.062326 -0.626368
- 3.52979 9.04634 -4.85357 1.372308 -2.218484 -0.491526
- 2.78685 6.62827 -3.08395 0.497326 -0.407367 0.044870
- 2.74188 6.96846 -0.53817 -0.335227 -0.877439 0.942416
- 3.12490 9.38860 -2.30493 -1.545343 -2.431313 0.283751
- 5.21578 6.67247 -1.84644 -0.281439 0.991795 -1.050956
- 0.75278 9.45017 -0.69343 -1.550432 -1.450552 -2.030482
- 0.73679 8.74397 -3.55562 -0.410750 -1.104497 1.791207
- 5.32906 6.18358 -4.55913 -0.884852 0.738952 -1.607368
- 4.62019 9.34213 -9.86754 1.544035 0.272287 -0.334043
- 1.85945 8.63380 -8.68263 -0.675403 1.082557 0.223831
- 3.79533 1.40950 -8.07344 3.066723 1.022635 1.514315
- 3.52298 1.20266 -5.36120 -0.167698 1.258976 -1.755902
- 10.94106 3.85209 -5.68062 0.669989 0.093488 0.726057
- 3.18184 1.51649 -2.71576 -2.722124 0.677473 -2.382832
- 2.59327 1.70571 -0.27740 0.778298 0.488026 0.946604
- 0.51170 3.92895 -2.99876 1.608252 -0.309296 -0.893909
- 11.35412 3.88421 -8.26907 1.579624 -1.817241 1.349507
- 8.29413 8.83502 -0.18974 -0.811287 2.975792 -2.324214
- 9.05602 9.09458 -8.06212 -2.457373 1.408797 -0.014466
- 8.63027 1.32285 -5.61276 0.972585 0.900228 -2.662680
- 6.11829 4.00825 -5.80815 -1.506299 1.094397 0.151255
- 8.33138 3.90439 -4.76405 -0.314792 0.696789 -1.314971
- 8.62902 1.20572 -3.40190 -3.978192 -0.509404 2.939308
- 7.86705 1.61151 -0.59663 -0.056311 -1.853025 -1.231923
- 5.43245 4.34087 -0.47193 -1.421713 0.774914 0.860578
- 5.45716 3.96589 -3.13456 2.035457 0.641549 0.382759
- 9.02377 1.48649 -8.26128 0.345986 -1.209544 0.195194
- 6.50037 3.69065 -8.31645 2.809999 3.570924 1.568345
- 7.57722 6.46445 -0.01363 -2.707975 0.565701 -0.633300
- 5.29173 9.43053 -0.26904 1.912187 -0.834836 0.659797
- 8.99292 6.56286 -7.75773 -4.088714 -1.154148 -1.392575
- 8.04628 6.76145 -5.22781 -1.409338 -1.419777 0.732797
- 6.43104 9.40109 -5.57452 -0.405320 -0.391538 3.259107
- 6.19043 9.10078 -7.83259 -0.698559 -0.268708 -1.853866
- 9.03256 9.08192 -5.59911 -0.817626 -1.202417 2.060243
- 7.71158 6.63020 -2.68354 0.373144 -0.143171 0.439661
- 8.03743 9.07179 -2.56913 1.430852 1.295267 -0.463352
- 5.71096 9.03803 -2.85764 -0.155767 -0.160504 -1.516326
- -----------------------------------------------------------------------------------
- total drift: 0.029568 0.033281 -0.031150
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
- ---------------------------------------------------
- free energy TOTEN = -2750.33473322 eV
-
- energy without entropy= -2750.33473322 energy(sigma->0) = -2750.33473322
-
-
-
---------------------------------------------------------------------------------------------------------
-
-
- POTLOK: cpu time 0.7709: real time 0.7756
-
-
---------------------------------------------------------------------------------------------------------
-
-
- LOOP+: cpu time 465.9882: real time 473.5297
- 4ORBIT: cpu time 0.0000: real time 0.0000
-
- total amount of memory used by VASP MPI-rank0 162781. kBytes
-=======================================================================
-
- base : 30000. kBytes
- nonlr-proj: 30230. kBytes
- fftplans : 41293. kBytes
- grid : 25778. kBytes
- one-center: 373. kBytes
- wavefun : 35107. kBytes
-
-
-
- General timing and accounting informations for this job:
- ========================================================
-
- Total CPU time used (sec): 471.381
- User time (sec): 450.145
- System time (sec): 21.235
- Elapsed time (sec): 479.789
-
- Maximum memory used (kb): 411652.
- Average memory used (kb): N/A
-
- Minor page faults: 669297
- Major page faults: 4204
- Voluntary context switches: 6830
diff --git a/mace-bench/3rdparty/SevenNet/example_inputs/data/label_1/OUTCAR_4 b/mace-bench/3rdparty/SevenNet/example_inputs/data/label_1/OUTCAR_4
deleted file mode 100644
index 40ba5e209fcbf98f3c1303a61b0e6b1afb46d16d..0000000000000000000000000000000000000000
--- a/mace-bench/3rdparty/SevenNet/example_inputs/data/label_1/OUTCAR_4
+++ /dev/null
@@ -1,3614 +0,0 @@
- vasp.6.3.2 27Jun22 (build Aug 12 2022 00:53:59) complex
-
- executed on tv2STD date 2022.09.21 16:21:24
- running 32 mpi-ranks, with 1 threads/rank
- distrk: each k-point on 16 cores, 2 groups
- distr: one band on NCORE= 4 cores, 4 groups
-
-
---------------------------------------------------------------------------------------------------------
-
-
- INCAR:
- SYSTEM = HfO2_p21c
- NWRITE = 2 write-flag
- ISTART = 0 job : 0-new, 1-cont, 2-samecut
- ICHARG = 2 charge: 0-wave, 1-file, 2-atom, >10-const
- INIWAV = 1 electr: 0-lowe 1-rand 2-diag
- ENCUT = 500
- PREC = Accurate normal | accurate
- ADDGRID = True
- NELM = 100
- LREAL = Auto real-space projection (.FALSE., .TRUE., On, Auto)
- ALGO = Fast Normal, Fast, Very_Fast
- LWAVE = .F.
- LCHARG = .F.
- NSW = 0
- IBRION = 2 ionic relax: 0-MD, 1-quasi-Newton, 2-CG, 3-Damped MD
- EDIFFG = -0.002
- ISIF = 3 (1:force\=y stress\=trace only ions\=y shape\=n volume\=n)
- ISYM = 1 (1-use symmetry, 0-no symmetry)
- ISMEAR = 0 (-1-Fermi, 1-Methfessel/Paxton)
- SIGMA = 0.05 broadening in eV
- NPAR = 4
- KPAR = 2
- METAGGA = SCAN
-
- POTCAR: PAW_PBE Hf 20Jan2003
- POTCAR: PAW_PBE O 08Apr2002
- POTCAR: PAW_PBE Hf 20Jan2003
- SHA256 = 0bb2207f9a10894133f750b65504b92b8afef976ae770762e0497daaaad8168a Hf/POTCAR
- COPYR = (c) Copyright 20Jan2003 Georg Kresse
- COPYR = This file is part of the software VASP. Any use, copying, and all other rights are regul
- COPYR = If you do not have a valid VASP license, you may not use, copy or distribute this file.
- VRHFIN =Hf: 6s5d
- LEXCH = PE
- EATOM = 75.9011 eV, 5.5786 Ry
-
- TITEL = PAW_PBE Hf 20Jan2003
- LULTRA = F use ultrasoft PP ?
- IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
- RPACOR = 2.500 partial core radius
- POMASS = 178.490; ZVAL = 4.000 mass and valenz
- RCORE = 3.000 outmost cutoff radius
- RWIGS = 3.050; RWIGS = 1.614 wigner-seitz radius (au A)
- ENMAX = 220.334; ENMIN = 165.250 eV
- RCLOC = 2.212 cutoff for local pot
- LCOR = T correct aug charges
- LPAW = T paw PP
- EAUG = 335.116
- DEXC = 0.000
- RMAX = 3.077 core radius for proj-oper
- RAUG = 1.300 factor for augmentation sphere
- RDEP = 3.047 radius for radial grids
- RDEPT = 2.344 core radius for aug-charge
-
- Atomic configuration
- 16 entries
- n l j E occ.
- 1 0 0.50 -65259.4397 2.0000
- 2 0 0.50 -11157.9882 2.0000
- 2 1 1.50 -9795.2113 6.0000
- 3 0 0.50 -2541.4058 2.0000
- 3 1 1.50 -2134.4770 6.0000
- 3 2 2.50 -1653.5418 10.0000
- 4 0 0.50 -510.9575 2.0000
- 4 1 1.50 -377.5023 6.0000
- 4 2 2.50 -205.2085 10.0000
- 4 3 3.50 -15.4905 14.0000
- 5 0 0.50 -65.6020 2.0000
- 5 1 1.50 -34.2798 6.0000
- 5 2 2.50 -1.9877 3.0000
- 6 0 0.50 -4.7357 1.0000
- 6 1 1.50 -1.3606 0.0000
- 5 3 2.50 -1.3606 0.0000
- Description
- l E TYP RCUT TYP RCUT
- 2 -1.9876627 23 2.500
- 2 0.0744703 23 2.500
- 0 -4.7356889 23 2.600
- 0 3.2364747 23 2.600
- 1 -1.3605826 23 3.000
- 1 27.2116520 23 3.000
- local pseudopotential read in
- partial core-charges read in
- partial kinetic energy density read in
- atomic valenz-charges read in
- non local Contribution for L= 2 read in
- real space projection operators read in
- non local Contribution for L= 2 read in
- real space projection operators read in
- non local Contribution for L= 0 read in
- real space projection operators read in
- non local Contribution for L= 0 read in
- real space projection operators read in
- non local Contribution for L= 1 read in
- real space projection operators read in
- non local Contribution for L= 1 read in
- real space projection operators read in
- PAW grid and wavefunctions read in
-
- number of l-projection operators is LMAX = 6
- number of lm-projection operators is LMMAX = 18
-
- POTCAR: PAW_PBE O 08Apr2002
- SHA256 = 818f92134a0a090dccd8ba1447fa70422a3b330e708bb4f08108d8ae51209ddf O/POTCAR
- COPYR = (c) Copyright 08Apr2002 Georg Kresse
- COPYR = This file is part of the software VASP. Any use, copying, and all other rights are regul
- COPYR = If you do not have a valid VASP license, you may not use, copy or distribute this file.
- VRHFIN =O: s2p4
- LEXCH = PE
- EATOM = 432.3788 eV, 31.7789 Ry
-
- TITEL = PAW_PBE O 08Apr2002
- LULTRA = F use ultrasoft PP ?
- IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
- RPACOR = 1.200 partial core radius
- POMASS = 16.000; ZVAL = 6.000 mass and valenz
- RCORE = 1.520 outmost cutoff radius
- RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
- ENMAX = 400.000; ENMIN = 300.000 eV
- ICORE = 2 local potential
- LCOR = T correct aug charges
- LPAW = T paw PP
- EAUG = 605.392
- DEXC = 0.000
- RMAX = 1.553 core radius for proj-oper
- RAUG = 1.300 factor for augmentation sphere
- RDEP = 1.550 radius for radial grids
- RDEPT = 1.329 core radius for aug-charge
-
- Atomic configuration
- 4 entries
- n l j E occ.
- 1 0 0.50 -514.6923 2.0000
- 2 0 0.50 -23.9615 2.0000
- 2 1 0.50 -9.0305 4.0000
- 3 2 1.50 -9.5241 0.0000
- Description
- l E TYP RCUT TYP RCUT
- 0 -23.9615318 23 1.200
- 0 -9.5240782 23 1.200
- 1 -9.0304911 23 1.520
- 1 8.1634956 23 1.520
- 2 -9.5240782 7 1.500
- local pseudopotential read in
- partial core-charges read in
- partial kinetic energy density read in
- kinetic energy density of atom read in
- atomic valenz-charges read in
- non local Contribution for L= 0 read in
- real space projection operators read in
- non local Contribution for L= 0 read in
- real space projection operators read in
- non local Contribution for L= 1 read in
- real space projection operators read in
- non local Contribution for L= 1 read in
- real space projection operators read in
- PAW grid and wavefunctions read in
-
- number of l-projection operators is LMAX = 4
- number of lm-projection operators is LMMAX = 8
-
- Optimization of the real space projectors (new method)
-
- maximal supplied QI-value = 12.47
- optimisation between [QCUT,QGAM] = [ 11.35, 22.82] = [ 36.07,145.88] Ry
- Optimized for a Real-space Cutoff 1.66 Angstroem
-
- l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
- 2 10 11.350 48.111 0.20E-03 0.11E-03 0.41E-06
- 2 10 11.350 40.545 0.19E-03 0.10E-03 0.39E-06
- 0 11 11.350 121.658 0.22E-04 0.19E-04 0.24E-06
- 0 11 11.350 71.177 0.17E-04 0.17E-04 0.23E-06
- 1 11 11.350 14.183 0.25E-03 0.43E-03 0.12E-05
- 1 11 11.350 8.257 0.17E-03 0.29E-03 0.81E-06
- Optimization of the real space projectors (new method)
-
- maximal supplied QI-value = 24.76
- optimisation between [QCUT,QGAM] = [ 11.39, 22.77] = [ 36.31,145.25] Ry
- Optimized for a Real-space Cutoff 1.10 Angstroem
-
- l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
- 0 7 11.387 20.381 0.22E-03 0.48E-03 0.18E-06
- 0 7 11.387 15.268 0.22E-03 0.52E-03 0.19E-06
- 1 7 11.387 5.964 0.22E-03 0.73E-03 0.24E-06
- 1 7 11.387 5.382 0.19E-03 0.60E-03 0.21E-06
- PAW_PBE Hf 20Jan2003 :
- energy of atom 1 EATOM= -75.9011
- kinetic energy error for atom= 0.0007 (will be added to EATOM!!)
- PAW_PBE O 08Apr2002 :
- energy of atom 2 EATOM= -432.3788
- kinetic energy error for atom= 0.0224 (will be added to EATOM!!)
-
-
- POSCAR: name
- positions in direct lattice
- No initial velocities read in
- WARNING: For meta-GGA calculations it is strongly recommended to include
- aspherical contributions to the potential inside the PAW spheres (set
- LASPH = .TRUE.)
-
-
- METAGGA = SCAN LMAXTAU = 0 LMIXTAU = F
-
- exchange correlation table for LEXCH = 8
- RHO(1)= 0.500 N(1) = 2000
- RHO(2)= 100.500 N(2) = 4000
-
-
-
---------------------------------------------------------------------------------------------------------
-
-
- ion position nearest neighbor table
- 1 0.868 0.863 0.747- 35 1.92 68 1.93 89 2.07 87 2.08 76 2.12 34 2.19 77 2.32 14 3.18
- 6 3.31 26 3.34 32 3.35 7 3.41 30 3.54 24 3.60 5 3.81 12 3.86
- 2 0.860 0.373 0.242- 39 1.92 80 2.00 38 2.09 74 2.09 81 2.24 78 2.25 37 2.49 10 3.36
- 3 3.40 27 3.40 25 3.43 5 3.47 29 3.50 28 3.50 17 3.61 9 3.73
- 3 0.863 0.121 0.034- 95 1.74 64 2.02 38 2.09 42 2.21 76 2.21 82 2.41 81 2.52 20 3.21
- 32 3.32 2 3.40 4 3.45 29 3.50 25 3.58 24 3.68 18 3.72 31 3.81
- 4 0.858 0.877 0.257- 42 1.96 82 2.01 40 2.04 75 2.06 41 2.12 85 2.44 36 2.61 21 3.14
- 26 3.32 3 3.45 27 3.53 24 3.53 5 3.58 29 3.58 20 3.73 12 3.74
- 5 0.843 0.627 0.023- 57 1.93 77 1.97 93 2.03 36 2.08 85 2.15 78 2.18 39 2.22 24 3.33
- 17 3.33 30 3.35 25 3.38 2 3.47 27 3.55 4 3.58 1 3.81 14 3.83
- 6 0.865 0.126 0.570- 33 1.99 35 2.05 47 2.08 87 2.08 94 2.11 40 2.24 37 2.46 31 3.04
- 32 3.29 1 3.31 12 3.36 26 3.49 28 3.64 18 3.77 10 3.83 29 3.84
- 7 0.848 0.609 0.546- 34 1.88 43 2.01 90 2.09 71 2.24 41 2.24 80 2.29 89 2.41 27 3.17
- 9 3.24 30 3.25 31 3.38 1 3.41 26 3.54 28 3.67
- 8 0.365 0.363 0.236- 52 1.96 84 1.98 72 2.07 44 2.09 46 2.16 70 2.17 45 2.34 29 3.05
- 17 3.18 22 3.31 23 3.35 28 3.52 9 3.55 10 3.60 25 3.74 21 3.78
- 9 0.123 0.411 0.488- 43 1.90 74 1.96 71 2.12 60 2.12 54 2.15 44 2.25 45 2.56 7 3.24
- 10 3.30 15 3.43 21 3.45 8 3.55 19 3.68 16 3.73 2 3.73
- 10 0.130 0.150 0.307- 47 1.95 74 1.97 38 2.17 72 2.23 45 2.24 73 2.28 48 2.34 12 3.15
- 9 3.30 2 3.36 19 3.44 23 3.57 8 3.60 6 3.83
- 11 0.380 0.839 0.227- 50 1.80 51 1.86 86 2.03 69 2.06 73 2.33 49 2.34 48 2.52 27 3.18
- 22 3.19 20 3.34 23 3.44 21 3.48 24 3.49 12 3.67
- 12 0.134 0.909 0.490- 48 1.89 75 2.00 53 2.08 47 2.15 35 2.20 49 2.24 61 2.38 10 3.15
- 13 3.33 21 3.35 6 3.36 15 3.61 19 3.65 11 3.67 4 3.74 1 3.86
- 13 0.346 0.868 0.740- 92 2.00 61 2.10 67 2.13 58 2.14 55 2.28 56 2.32 53 2.33 14 3.25
- 30 3.30 12 3.33 19 3.45 15 3.51 20 3.58 18 3.69
- 14 0.138 0.671 0.805- 68 2.01 55 2.01 57 2.08 59 2.17 54 2.28 53 2.28 34 2.30 1 3.18
- 22 3.23 13 3.25 20 3.28 17 3.50 15 3.63 5 3.83 16 3.85
- 15 0.359 0.607 0.525- 56 1.99 79 2.07 49 2.13 66 2.22 53 2.26 44 2.28 54 2.39 28 3.12
- 9 3.43 21 3.50 16 3.51 13 3.51 12 3.61 14 3.63 27 3.72 30 3.82
- 16 0.380 0.354 0.750- 63 1.89 96 1.91 66 1.99 59 2.04 62 2.20 60 2.28 54 2.65 19 3.26
- 32 3.28 18 3.38 15 3.51 25 3.68 28 3.69 9 3.73 17 3.80 14 3.85
- 17 0.130 0.422 0.028- 39 1.93 65 2.03 70 2.13 72 2.20 57 2.23 62 2.54 59 2.64 8 3.18
- 22 3.28 5 3.33 18 3.39 14 3.50 2 3.61 21 3.65 23 3.66 16 3.80
- 18 0.133 0.181 0.808- 65 1.99 33 2.03 64 2.17 67 2.21 62 2.23 60 2.28 61 2.35 23 3.26
- 31 3.29 16 3.38 17 3.39 20 3.61 13 3.69 19 3.70 3 3.72 6 3.77
- 19 0.379 0.123 0.539- 45 1.92 63 1.95 58 2.08 83 2.09 61 2.28 48 2.40 60 2.40 26 3.20
- 16 3.26 10 3.44 13 3.45 12 3.65 9 3.68 18 3.70 29 3.71 32 3.74
- 20 0.127 0.906 0.017- 69 1.89 42 1.95 68 2.13 64 2.21 67 2.32 73 2.34 55 2.53 3 3.21
- 14 3.28 11 3.34 23 3.42 13 3.58 18 3.61 22 3.62 21 3.69 4 3.73
- 21 0.117 0.669 0.280- 36 1.88 75 1.96 71 1.99 49 2.12 69 2.30 44 2.31 70 2.35 4 3.14
- 12 3.35 9 3.45 11 3.48 15 3.50 22 3.53 17 3.65 20 3.69 8 3.78
- 22 0.361 0.607 0.031- 70 1.82 55 1.98 52 2.06 91 2.11 50 2.21 59 2.26 69 2.35 25 3.14
- 11 3.19 14 3.23 17 3.28 8 3.31 21 3.53 20 3.62 30 3.85
- 23 0.355 0.111 0.038- 73 1.92 46 1.95 62 1.98 88 2.08 51 2.20 67 2.24 72 2.32 24 3.23
- 18 3.26 8 3.35 20 3.42 11 3.44 10 3.57 17 3.66 29 3.79 32 3.79
- 24 0.621 0.898 0.002- 51 1.89 85 2.05 92 2.09 88 2.13 76 2.22 77 2.42 82 2.43 32 3.20
- 23 3.23 5 3.33 30 3.41 11 3.49 4 3.53 1 3.60 3 3.68
- 25 0.629 0.413 0.995- 91 1.92 52 2.02 96 2.06 81 2.18 93 2.19 78 2.30 95 2.53 22 3.14
- 31 3.28 5 3.38 30 3.42 2 3.43 3 3.58 32 3.62 16 3.68 8 3.74
- 26 0.644 0.913 0.505- 83 2.00 58 2.02 89 2.07 86 2.17 40 2.18 87 2.21 41 2.32 19 3.20
- 4 3.32 1 3.34 27 3.42 6 3.49 7 3.54 29 3.54 32 3.75
- 27 0.644 0.648 0.310- 79 1.85 41 2.07 86 2.09 78 2.10 50 2.10 80 2.17 85 2.31 7 3.17
- 11 3.18 28 3.25 2 3.40 26 3.42 4 3.53 5 3.55 15 3.72
- 28 0.606 0.393 0.476- 84 1.71 66 1.88 79 2.03 37 2.07 80 2.26 94 2.40 90 2.72 29 3.07
- 15 3.12 27 3.25 2 3.50 8 3.52 6 3.64 31 3.65 7 3.67 16 3.69
- 29 0.622 0.171 0.280- 37 1.91 46 1.95 81 1.97 84 2.02 83 2.02 82 2.13 40 2.91 8 3.05
- 28 3.07 3 3.50 2 3.50 26 3.54 4 3.58 19 3.71 23 3.79 6 3.84
- 30 0.624 0.659 0.775- 77 1.97 56 1.97 90 2.00 91 2.04 89 2.15 92 2.24 93 2.72 7 3.25
- 13 3.30 5 3.35 24 3.41 25 3.42 1 3.54 31 3.55 15 3.82 22 3.85
- 31 0.839 0.358 0.750- 33 1.92 94 2.07 90 2.08 93 2.08 43 2.32 95 2.37 65 2.47 6 3.04
- 25 3.28 18 3.29 7 3.38 32 3.47 30 3.55 28 3.65 3 3.81
- 32 0.638 0.126 0.798- 88 1.97 87 2.04 63 2.15 95 2.17 96 2.18 94 2.28 76 2.32 24 3.20
- 16 3.28 6 3.29 3 3.32 1 3.35 31 3.47 25 3.62 19 3.74 26 3.75
- 33 0.950 0.193 0.724- 31 1.92 6 1.99 18 2.03
- 34 0.960 0.677 0.665- 7 1.88 1 2.19 14 2.30
- 35 0.969 0.954 0.632- 1 1.92 6 2.05 12 2.20
- 36 0.994 0.677 0.141- 21 1.88 5 2.08 4 2.61
- 37 0.739 0.246 0.391- 29 1.91 28 2.07 6 2.46 2 2.49
- 38 0.935 0.178 0.212- 3 2.09 2 2.09 10 2.17
- 39 0.960 0.455 0.117- 2 1.92 17 1.93 5 2.22
- 40 0.815 0.985 0.421- 4 2.04 26 2.18 6 2.24 29 2.91
- 41 0.781 0.752 0.389- 27 2.07 4 2.12 7 2.24 26 2.32
- 42 0.971 0.947 0.131- 20 1.95 4 1.96 3 2.21
- 43 0.965 0.441 0.592- 9 1.90 7 2.01 31 2.32
- 44 0.267 0.500 0.365- 8 2.09 9 2.25 15 2.28 21 2.31
- 45 0.300 0.230 0.398- 19 1.92 10 2.24 8 2.34 9 2.56
- 46 0.471 0.182 0.161- 29 1.95 23 1.95 8 2.16
- 47 0.045 0.108 0.468- 10 1.95 6 2.08 12 2.15
- 48 0.272 0.980 0.408- 12 1.89 10 2.34 19 2.40 11 2.52
- 49 0.264 0.746 0.389- 21 2.12 15 2.13 12 2.24 11 2.34
- 50 0.479 0.686 0.184- 11 1.80 27 2.10 22 2.21
- 51 0.470 0.930 0.112- 11 1.86 24 1.89 23 2.20
- 52 0.447 0.421 0.079- 8 1.96 25 2.02 22 2.06
- 53 0.204 0.760 0.618- 12 2.08 15 2.26 14 2.28 13 2.33
- 54 0.188 0.523 0.643- 9 2.15 14 2.28 15 2.39 16 2.65
- 55 0.288 0.735 0.898- 22 1.98 14 2.01 13 2.28 20 2.53
- 56 0.459 0.670 0.671- 30 1.97 15 1.99 13 2.32
- 57 0.017 0.603 0.943- 5 1.93 14 2.08 17 2.23
- 58 0.461 0.935 0.588- 26 2.02 19 2.08 13 2.14
- 59 0.288 0.508 0.856- 16 2.04 14 2.17 22 2.26 17 2.64
- 60 0.213 0.284 0.636- 9 2.12 16 2.28 18 2.28 19 2.40
- 61 0.228 0.028 0.652- 13 2.10 19 2.28 18 2.35 12 2.38
- 62 0.299 0.253 0.913- 23 1.98 16 2.20 18 2.23 17 2.54
- 63 0.451 0.183 0.699- 16 1.89 19 1.95 32 2.15
- 64 0.058 0.115 0.989- 3 2.02 18 2.17 20 2.21
- 65 0.056 0.361 0.861- 18 1.99 17 2.03 31 2.47
- 66 0.455 0.411 0.585- 28 1.88 16 1.99 15 2.22
- 67 0.263 0.006 0.882- 13 2.13 18 2.21 23 2.24 20 2.32
- 68 0.026 0.840 0.855- 1 1.93 14 2.01 20 2.13
- 69 0.221 0.782 0.130- 20 1.89 11 2.06 21 2.30 22 2.35
- 70 0.253 0.529 0.137- 22 1.82 17 2.13 8 2.17 21 2.35
- 71 0.010 0.574 0.396- 21 1.99 9 2.12 7 2.24
- 72 0.220 0.266 0.160- 8 2.07 17 2.20 10 2.23 23 2.32
- 73 0.247 0.026 0.151- 23 1.92 10 2.28 11 2.33 20 2.34
- 74 0.038 0.326 0.348- 9 1.96 10 1.97 2 2.09
- 75 0.020 0.817 0.376- 21 1.96 12 2.00 4 2.06
- 76 0.790 0.975 0.910- 1 2.12 3 2.21 24 2.22 32 2.32
- 77 0.760 0.732 0.876- 5 1.97 30 1.97 1 2.32 24 2.42
- 78 0.716 0.533 0.150- 27 2.10 5 2.18 2 2.25 25 2.30
- 79 0.547 0.584 0.440- 27 1.85 28 2.03 15 2.07
- 80 0.775 0.482 0.389- 2 2.00 27 2.17 28 2.26 7 2.29
- 81 0.696 0.282 0.155- 29 1.97 25 2.18 2 2.24 3 2.52
- 82 0.723 0.013 0.170- 4 2.01 29 2.13 3 2.41 24 2.43
- 83 0.565 0.090 0.445- 26 2.00 29 2.02 19 2.09
- 84 0.533 0.348 0.338- 28 1.71 8 1.98 29 2.02
- 85 0.706 0.763 0.135- 24 2.05 5 2.15 27 2.31 4 2.44
- 86 0.539 0.832 0.349- 11 2.03 27 2.09 26 2.17
- 87 0.740 0.013 0.658- 32 2.04 1 2.08 6 2.08 26 2.21
- 88 0.549 0.096 0.964- 32 1.97 23 2.08 24 2.13
- 89 0.715 0.788 0.655- 26 2.07 1 2.07 30 2.15 7 2.41
- 90 0.724 0.518 0.665- 30 2.00 31 2.08 7 2.09 28 2.72
- 91 0.545 0.579 0.932- 25 1.92 30 2.04 22 2.11
- 92 0.522 0.856 0.833- 13 2.00 24 2.09 30 2.24
- 93 0.801 0.483 0.908- 5 2.03 31 2.08 25 2.19 30 2.72
- 94 0.709 0.261 0.651- 31 2.07 6 2.11 32 2.28 28 2.40
- 95 0.780 0.215 0.910- 3 1.74 32 2.17 31 2.37 25 2.53
- 96 0.541 0.320 0.850- 16 1.91 25 2.06 32 2.18
-
- LATTYP: Found a simple monoclinic cell.
- ALAT = 10.1297860000
- B/A-ratio = 1.0131648388
- C/A-ratio = 1.0379762742
- COS(beta) = -0.1645688048
-
- Lattice vectors:
-
- A1 = ( 10.1297860000, 0.0000000000, 0.0000000000)
- A2 = ( 0.0000000000, 10.2631430000, 0.0000000000)
- A3 = ( -1.7303550000, 0.0000000000, 10.3711190000)
-
-
-Analysis of symmetry for initial positions (statically):
-=====================================================================
- Subroutine PRICEL returns:
- Original cell was already a primitive cell.
-
-
- Routine SETGRP: Setting up the symmetry group for a
- simple monoclinic supercell.
-
-
- Subroutine GETGRP returns: Found 1 space group operations
- (whereof 1 operations were pure point group operations)
- out of a pool of 4 trial point group operations.
-
-
-The static configuration has the point symmetry C_1 .
-
-
-Analysis of symmetry for dynamics (positions and initial velocities):
-=====================================================================
- Subroutine PRICEL returns:
- Original cell was already a primitive cell.
-
-
- Routine SETGRP: Setting up the symmetry group for a
- simple monoclinic supercell.
-
-
- Subroutine GETGRP returns: Found 1 space group operations
- (whereof 1 operations were pure point group operations)
- out of a pool of 4 trial point group operations.
-
-
-The dynamic configuration has the point symmetry C_1 .
-
-
-Analysis of constrained symmetry for selective dynamics:
-=====================================================================
- Subroutine PRICEL returns:
- Original cell was already a primitive cell.
-
-
- Routine SETGRP: Setting up the symmetry group for a
- simple monoclinic supercell.
-
-
- Subroutine GETGRP returns: Found 1 space group operations
- (whereof 1 operations were pure point group operations)
- out of a pool of 4 trial point group operations.
-
-
-The constrained configuration has the point symmetry C_1 .
-
-
- Subroutine INISYM returns: Found 1 space group operations
- (whereof 1 operations are pure point group operations),
- and found 1 'primitive' translations
-
-
-----------------------------------------------------------------------------------------
-
- Primitive cell
-
- volume of cell : 1078.2172
-
- direct lattice vectors reciprocal lattice vectors
- 10.129786000 0.000000000 0.000000000 0.098718769 0.000000000 0.016470596
- 1.730355000 0.000000000-10.371119000 0.000000000 0.000000000 -0.096421611
- 0.000000000 10.263143000 0.000000000 0.000000000 0.097436039 0.000000000
-
- length of vectors
- 10.129786000 10.514477530 10.263143000 0.100083344 0.096421611 0.097436039
-
- position of ions in fractional coordinates (direct lattice)
- 0.867867200 0.863268340 0.746650470
- 0.860472460 0.373142870 0.242001400
- 0.863346830 0.121138540 0.034024260
- 0.857593030 0.877209000 0.257085720
- 0.842583170 0.627480410 0.023404290
- 0.865307500 0.126459910 0.569626050
- 0.848363170 0.608678480 0.546174030
- 0.365485970 0.362534840 0.235813220
- 0.122930260 0.410539050 0.487937710
- 0.129521170 0.150168640 0.307294220
- 0.380289560 0.838557240 0.227094030
- 0.134013760 0.908995970 0.489986880
- 0.345667450 0.868168910 0.740412810
- 0.137782290 0.671440730 0.804947850
- 0.358548040 0.607140070 0.525104460
- 0.380266680 0.353836350 0.750288790
- 0.130406480 0.421569000 0.028399490
- 0.133251300 0.181337260 0.807838110
- 0.378846710 0.123127690 0.538634460
- 0.127017390 0.906480490 0.016731690
- 0.116912600 0.669141780 0.279516530
- 0.360680700 0.606821190 0.031429520
- 0.355472520 0.111200840 0.038239410
- 0.621047600 0.897865410 0.001587700
- 0.629027860 0.413494740 0.994880640
- 0.643819150 0.912628040 0.504997580
- 0.643981010 0.648334580 0.310374870
- 0.606427600 0.393489920 0.476283940
- 0.621846210 0.170609750 0.280124350
- 0.624285030 0.659234070 0.775395590
- 0.839452400 0.357827670 0.750326130
- 0.637587490 0.125757470 0.798411590
- 0.950224680 0.193483180 0.724342260
- 0.959545010 0.677299770 0.664955900
- 0.969285280 0.953708660 0.631674860
- 0.994308390 0.676723600 0.140847300
- 0.739343820 0.245956960 0.391090520
- 0.935435180 0.177642440 0.212329620
- 0.959638720 0.454648080 0.116660030
- 0.814801590 0.985082940 0.421383930
- 0.780646700 0.752498490 0.389094880
- 0.971453800 0.947331350 0.130671900
- 0.965499940 0.440775470 0.592154590
- 0.266686570 0.499743930 0.364996240
- 0.299565770 0.229853630 0.397547380
- 0.471056450 0.182192700 0.160743310
- 0.044850480 0.108114260 0.468429460
- 0.272133040 0.980450190 0.408326890
- 0.263736670 0.745559020 0.388707560
- 0.478640530 0.685558760 0.183814460
- 0.470302630 0.929911430 0.111777160
- 0.447284790 0.421167430 0.078506770
- 0.204262580 0.760406040 0.618252360
- 0.187868460 0.523208210 0.642997330
- 0.288269190 0.735305250 0.898365370
- 0.458886860 0.669813050 0.671482500
- 0.017253960 0.602735360 0.943072560
- 0.461088070 0.935201700 0.588249110
- 0.288275190 0.507834790 0.856027530
- 0.212874180 0.284269330 0.636299980
- 0.227873780 0.028242220 0.652493680
- 0.299008130 0.253215790 0.912589300
- 0.450688570 0.183350170 0.698829630
- 0.058389570 0.115352800 0.989174860
- 0.056011820 0.360570520 0.860637260
- 0.455454000 0.410704140 0.584929270
- 0.263148540 0.006236160 0.881938830
- 0.026209110 0.840086450 0.855089720
- 0.221310970 0.781598000 0.130225380
- 0.253383650 0.529145010 0.137239030
- 0.010444880 0.574299760 0.396004630
- 0.220447360 0.266316750 0.160060810
- 0.247188010 0.025682490 0.151435020
- 0.038392060 0.325520290 0.348040920
- 0.020073130 0.816698150 0.375998150
- 0.790166580 0.975492450 0.909732340
- 0.759979970 0.731960310 0.876310860
- 0.715718700 0.533418500 0.150447070
- 0.546569180 0.584492790 0.439855210
- 0.774735500 0.481703860 0.389123910
- 0.695723510 0.281947990 0.154508570
- 0.722995040 0.012879140 0.169739610
- 0.565163940 0.090481750 0.445465490
- 0.533300640 0.347547180 0.337793740
- 0.705675500 0.763449110 0.135304760
- 0.538792640 0.832170100 0.348837820
- 0.740428980 0.013257090 0.657733290
- 0.549162670 0.096098270 0.964426360
- 0.714651080 0.788464790 0.655461660
- 0.724310220 0.517926950 0.665419510
- 0.544972840 0.579076430 0.931548710
- 0.521542750 0.856222110 0.832892870
- 0.801237320 0.483108830 0.907632820
- 0.709197690 0.260907070 0.650646730
- 0.779714710 0.214605960 0.910128010
- 0.541005730 0.320131950 0.850058150
-
- ion indices of the primitive-cell ions
- primitive index ion index
- 1 1
- 2 2
- 3 3
- 4 4
- 5 5
- 6 6
- 7 7
- 8 8
- 9 9
- 10 10
- 11 11
- 12 12
- 13 13
- 14 14
- 15 15
- 16 16
- 17 17
- 18 18
- 19 19
- 20 20
- 21 21
- 22 22
- 23 23
- 24 24
- 25 25
- 26 26
- 27 27
- 28 28
- 29 29
- 30 30
- 31 31
- 32 32
- 33 33
- 34 34
- 35 35
- 36 36
- 37 37
- 38 38
- 39 39
- 40 40
- 41 41
- 42 42
- 43 43
- 44 44
- 45 45
- 46 46
- 47 47
- 48 48
- 49 49
- 50 50
- 51 51
- 52 52
- 53 53
- 54 54
- 55 55
- 56 56
- 57 57
- 58 58
- 59 59
- 60 60
- 61 61
- 62 62
- 63 63
- 64 64
- 65 65
- 66 66
- 67 67
- 68 68
- 69 69
- 70 70
- 71 71
- 72 72
- 73 73
- 74 74
- 75 75
- 76 76
- 77 77
- 78 78
- 79 79
- 80 80
- 81 81
- 82 82
- 83 83
- 84 84
- 85 85
- 86 86
- 87 87
- 88 88
- 89 89
- 90 90
- 91 91
- 92 92
- 93 93
- 94 94
- 95 95
- 96 96
-
-----------------------------------------------------------------------------------------
-
-
-
- KPOINTS: Auto k-point
-
-Automatic generation of k-mesh.
- Grid dimensions read from file:
- generate k-points for: 2 2 2
-
- Generating k-lattice:
-
- Cartesian coordinates Fractional coordinates (reciprocal lattice)
- 0.049359384 0.000000000 0.008235298 0.500000000 0.000000000 0.000000000
- 0.000000000 0.000000000 -0.048210805 0.000000000 0.500000000 0.000000000
- 0.000000000 0.048718019 0.000000000 0.000000000 0.000000000 0.500000000
-
- Length of vectors
- 0.050041672 0.048210805 0.048718019
-
- Shift w.r.t. Gamma in fractional coordinates (k-lattice)
- 0.500000000 0.500000000 0.500000000
-
-
- Subroutine IBZKPT returns following result:
- ===========================================
-
- Found 4 irreducible k-points:
-
- Following reciprocal coordinates:
- Coordinates Weight
- 0.250000 0.250000 0.250000 2.000000
- -0.250000 -0.250000 0.250000 2.000000
- -0.250000 0.250000 0.250000 2.000000
- 0.250000 -0.250000 0.250000 2.000000
-
- Following cartesian coordinates:
- Coordinates Weight
- 0.024680 0.024359 -0.019988 2.000000
- -0.024680 0.024359 0.019988 2.000000
- -0.024680 0.024359 -0.028223 2.000000
- 0.024680 0.024359 0.028223 2.000000
-
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
- Dimension of arrays:
- k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 308
- number of dos NEDOS = 301 number of ions NIONS = 96
- non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
- total plane-waves NPLWV = 512000
- max r-space proj IRMAX = 9139 max aug-charges IRDMAX= 255251
- dimension x,y,z NGX = 80 NGY = 80 NGZ = 80
- dimension x,y,z NGXF= 160 NGYF= 160 NGZF= 160
- support grid NGXF= 320 NGYF= 320 NGZF= 320
- ions per type = 32 64
- NGX,Y,Z is equivalent to a cutoff of 13.13, 12.65, 12.96 a.u.
- NGXF,Y,Z is equivalent to a cutoff of 26.26, 25.30, 25.92 a.u.
-
- SYSTEM = HfO2_p21c
- POSCAR = name
-
- Startparameter for this run:
- NWRITE = 2 write-flag & timer
- PREC = accura normal or accurate (medium, high low for compatibility)
- ISTART = 0 job : 0-new 1-cont 2-samecut
- ICHARG = 2 charge: 1-file 2-atom 10-const
- ISPIN = 1 spin polarized calculation?
- LNONCOLLINEAR = F non collinear calculations
- LSORBIT = F spin-orbit coupling
- INIWAV = 1 electr: 0-lowe 1-rand 2-diag
- LASPH = F aspherical Exc in radial PAW
- Electronic Relaxation 1
- ENCUT = 500.0 eV 36.75 Ry 6.06 a.u. 18.47 19.17 18.71*2*pi/ulx,y,z
- ENINI = 500.0 initial cutoff
- ENAUG = 605.4 eV augmentation charge cutoff
- NELM = 100; NELMIN= 2; NELMDL= -5 # of ELM steps
- EDIFF = 0.1E-03 stopping-criterion for ELM
- LREAL = T real-space projection
- NLSPLINE = F spline interpolate recip. space projectors
- LCOMPAT= F compatible to vasp.4.4
- GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
- LMAXPAW = -100 max onsite density
- LMAXMIX = 2 max onsite mixed and CHGCAR
- VOSKOWN= 0 Vosko Wilk Nusair interpolation
- ROPT = -0.00025 -0.00025
- Ionic relaxation
- EDIFFG = -.2E-02 stopping-criterion for IOM
- NSW = 0 number of steps for IOM
- NBLOCK = 1; KBLOCK = 1 inner block; outer block
- IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
- NFREE = 1 steps in history (QN), initial steepest desc. (CG)
- ISIF = 3 stress and relaxation
- IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
- ISYM = 1 0-nonsym 1-usesym 2-fastsym
- LCORR = T Harris-Foulkes like correction to forces
-
- POTIM = 0.5000 time-step for ionic-motion
- TEIN = 0.0 initial temperature
- TEBEG = 0.0; TEEND = 0.0 temperature during run
- SMASS = -3.00 Nose mass-parameter (am)
- estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.234E-26a.u.
- SCALEE = 1.0000 scale energy and forces
- NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
- PSTRESS= 0.0 pullay stress
-
- Mass of Ions in am
- POMASS = 178.49 16.00
- Ionic Valenz
- ZVAL = 4.00 6.00
- Atomic Wigner-Seitz radii
- RWIGS = -1.00 -1.00
- virtual crystal weights
- VCA = 1.00 1.00
- NELECT = 512.0000 total number of electrons
- NUPDOWN= -1.0000 fix difference up-down
-
- DOS related values:
- EMIN = 10.00; EMAX =-10.00 energy-range for DOS
- EFERMI = 0.00
- ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
-
- Electronic relaxation 2 (details)
- IALGO = 68 algorithm
- LDIAG = T sub-space diagonalisation (order eigenvalues)
- LSUBROT= F optimize rotation matrix (better conditioning)
- TURBO = 0 0=normal 1=particle mesh
- IRESTART = 0 0=no restart 2=restart with 2 vectors
- NREBOOT = 0 no. of reboots
- NMIN = 0 reboot dimension
- EREF = 0.00 reference energy to select bands
- IMIX = 4 mixing-type and parameters
- AMIX = 0.40; BMIX = 1.00
- AMIX_MAG = 1.60; BMIX_MAG = 1.00
- AMIN = 0.10
- WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
-
- Intra band minimization:
- WEIMIN = 0.0000 energy-eigenvalue tresh-hold
- EBREAK = 0.81E-07 absolut break condition
- DEPER = 0.30 relativ break condition
-
- TIME = 0.40 timestep for ELM
-
- volume/ion in A,a.u. = 11.23 75.79
- Fermi-wavevector in a.u.,A,eV,Ry = 1.277211 2.413579 22.194756 1.631269
- Thomas-Fermi vector in A = 2.409824
-
- Write flags
- LWAVE = F write WAVECAR
- LDOWNSAMPLE = F k-point downsampling of WAVECAR
- LCHARG = F write CHGCAR
- LVTOT = F write LOCPOT, total local potential
- LVHAR = F write LOCPOT, Hartree potential only
- LELF = F write electronic localiz. function (ELF)
- LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
-
-
- Dipole corrections
- LMONO = F monopole corrections only (constant potential shift)
- LDIPOL = F correct potential (dipole corrections)
- IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
- EPSILON= 1.0000000 bulk dielectric constant
-
- Exchange correlation treatment:
- GGA = -- GGA type
- LEXCH = 8 internal setting for exchange type
- LIBXC = F Libxc
- VOSKOWN = 0 Vosko Wilk Nusair interpolation
- LHFCALC = F Hartree Fock is set to
- LHFONE = F Hartree Fock one center treatment
- AEXX = 0.0000 exact exchange contribution
-
- Linear response parameters
- LEPSILON= F determine dielectric tensor
- LRPA = F only Hartree local field effects (RPA)
- LNABLA = F use nabla operator in PAW spheres
- LVEL = F velocity operator in full k-point grid
- CSHIFT =0.1000 complex shift for real part using Kramers Kronig
- OMEGAMAX= -1.0 maximum frequency
- DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
- RTIME = -0.100 relaxation time in fs
- (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
- DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
-
- Optional k-point grid parameters
- LKPOINTS_OPT = F use optional k-point grid
- KPOINTS_OPT_MODE= 1 mode for optional k-point grid
-
- Orbital magnetization related:
- ORBITALMAG= F switch on orbital magnetization
- LCHIMAG = F perturbation theory with respect to B field
- DQ = 0.001000 dq finite difference perturbation B field
- LLRAUG = F two centre corrections for induced B field
-
-
-
---------------------------------------------------------------------------------------------------------
-
-
- Static calculation
- charge density and potential will be updated during run
- non-spin polarized calculation
- RMM-DIIS sequential band-by-band and
- variant of blocked Davidson during initial phase
- perform sub-space diagonalisation
- before iterative eigenvector-optimisation
- modified Broyden-mixing scheme, WC = 100.0
- initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
- Hartree-type preconditioning will be used
- using additional bands 52
- real space projection scheme for non local part
- use partial core corrections
- calculate Harris-corrections to forces
- (improved forces if not selfconsistent)
- use gradient corrections
- use of overlap-Matrix (Vanderbilt PP)
- Gauss-broadening in eV SIGMA = 0.05
-
-
---------------------------------------------------------------------------------------------------------
-
-
- energy-cutoff : 500.00
- volume of cell : 1078.22
- direct lattice vectors reciprocal lattice vectors
- 10.129786000 0.000000000 0.000000000 0.098718769 0.000000000 0.016470596
- 1.730355000 0.000000000-10.371119000 0.000000000 0.000000000 -0.096421611
- 0.000000000 10.263143000 0.000000000 0.000000000 0.097436039 0.000000000
-
- length of vectors
- 10.129786000 10.514477530 10.263143000 0.100083344 0.096421611 0.097436039
-
-
-
- k-points in units of 2pi/SCALE and weight: Auto k-point
- 0.02467969 0.02435901 -0.01998775 0.250
- -0.02467969 0.02435901 0.01998775 0.250
- -0.02467969 0.02435901 -0.02822305 0.250
- 0.02467969 0.02435901 0.02822305 0.250
-
- k-points in reciprocal lattice and weights: Auto k-point
- 0.25000000 0.25000000 0.25000000 0.250
- -0.25000000 -0.25000000 0.25000000 0.250
- -0.25000000 0.25000000 0.25000000 0.250
- 0.25000000 -0.25000000 0.25000000 0.250
-
- position of ions in fractional coordinates (direct lattice)
- 0.86786720 0.86326834 0.74665047
- 0.86047246 0.37314287 0.24200140
- 0.86334683 0.12113854 0.03402426
- 0.85759303 0.87720900 0.25708572
- 0.84258317 0.62748041 0.02340429
- 0.86530750 0.12645991 0.56962605
- 0.84836317 0.60867848 0.54617403
- 0.36548597 0.36253484 0.23581322
- 0.12293026 0.41053905 0.48793771
- 0.12952117 0.15016864 0.30729422
- 0.38028956 0.83855724 0.22709403
- 0.13401376 0.90899597 0.48998688
- 0.34566745 0.86816891 0.74041281
- 0.13778229 0.67144073 0.80494785
- 0.35854804 0.60714007 0.52510446
- 0.38026668 0.35383635 0.75028879
- 0.13040648 0.42156900 0.02839949
- 0.13325130 0.18133726 0.80783811
- 0.37884671 0.12312769 0.53863446
- 0.12701739 0.90648049 0.01673169
- 0.11691260 0.66914178 0.27951653
- 0.36068070 0.60682119 0.03142952
- 0.35547252 0.11120084 0.03823941
- 0.62104760 0.89786541 0.00158770
- 0.62902786 0.41349474 0.99488064
- 0.64381915 0.91262804 0.50499758
- 0.64398101 0.64833458 0.31037487
- 0.60642760 0.39348992 0.47628394
- 0.62184621 0.17060975 0.28012435
- 0.62428503 0.65923407 0.77539559
- 0.83945240 0.35782767 0.75032613
- 0.63758749 0.12575747 0.79841159
- 0.95022468 0.19348318 0.72434226
- 0.95954501 0.67729977 0.66495590
- 0.96928528 0.95370866 0.63167486
- 0.99430839 0.67672360 0.14084730
- 0.73934382 0.24595696 0.39109052
- 0.93543518 0.17764244 0.21232962
- 0.95963872 0.45464808 0.11666003
- 0.81480159 0.98508294 0.42138393
- 0.78064670 0.75249849 0.38909488
- 0.97145380 0.94733135 0.13067190
- 0.96549994 0.44077547 0.59215459
- 0.26668657 0.49974393 0.36499624
- 0.29956577 0.22985363 0.39754738
- 0.47105645 0.18219270 0.16074331
- 0.04485048 0.10811426 0.46842946
- 0.27213304 0.98045019 0.40832689
- 0.26373667 0.74555902 0.38870756
- 0.47864053 0.68555876 0.18381446
- 0.47030263 0.92991143 0.11177716
- 0.44728479 0.42116743 0.07850677
- 0.20426258 0.76040604 0.61825236
- 0.18786846 0.52320821 0.64299733
- 0.28826919 0.73530525 0.89836537
- 0.45888686 0.66981305 0.67148250
- 0.01725396 0.60273536 0.94307256
- 0.46108807 0.93520170 0.58824911
- 0.28827519 0.50783479 0.85602753
- 0.21287418 0.28426933 0.63629998
- 0.22787378 0.02824222 0.65249368
- 0.29900813 0.25321579 0.91258930
- 0.45068857 0.18335017 0.69882963
- 0.05838957 0.11535280 0.98917486
- 0.05601182 0.36057052 0.86063726
- 0.45545400 0.41070414 0.58492927
- 0.26314854 0.00623616 0.88193883
- 0.02620911 0.84008645 0.85508972
- 0.22131097 0.78159800 0.13022538
- 0.25338365 0.52914501 0.13723903
- 0.01044488 0.57429976 0.39600463
- 0.22044736 0.26631675 0.16006081
- 0.24718801 0.02568249 0.15143502
- 0.03839206 0.32552029 0.34804092
- 0.02007313 0.81669815 0.37599815
- 0.79016658 0.97549245 0.90973234
- 0.75997997 0.73196031 0.87631086
- 0.71571870 0.53341850 0.15044707
- 0.54656918 0.58449279 0.43985521
- 0.77473550 0.48170386 0.38912391
- 0.69572351 0.28194799 0.15450857
- 0.72299504 0.01287914 0.16973961
- 0.56516394 0.09048175 0.44546549
- 0.53330064 0.34754718 0.33779374
- 0.70567550 0.76344911 0.13530476
- 0.53879264 0.83217010 0.34883782
- 0.74042898 0.01325709 0.65773329
- 0.54916267 0.09609827 0.96442636
- 0.71465108 0.78846479 0.65546166
- 0.72431022 0.51792695 0.66541951
- 0.54497284 0.57907643 0.93154871
- 0.52154275 0.85622211 0.83289287
- 0.80123732 0.48310883 0.90763282
- 0.70919769 0.26090707 0.65064673
- 0.77971471 0.21460596 0.91012801
- 0.54100573 0.32013195 0.85005815
-
- position of ions in cartesian coordinates (Angst):
- 10.28506970 7.66298054 -8.95305868
- 9.36207151 2.48369497 -3.86990911
- 8.95513131 0.34919585 -1.25634221
- 10.20511685 2.63850751 -9.09763893
- 9.62095106 0.24020158 -6.50767400
- 8.98420034 5.84615361 -1.31153078
- 9.64696721 5.60546217 -6.31267695
- 4.32960864 2.42018480 -3.75989197
- 1.95563552 5.00777449 -4.25774934
- 1.57186679 3.15380452 -1.55741684
- 5.30325357 2.33069850 -8.69677692
- 2.93041643 5.02880542 -9.42730538
- 5.00377771 7.59896255 -9.00388308
- 2.55753594 8.26129489 -6.96359171
- 4.68258277 5.38922216 -6.29672192
- 4.46428259 7.70032114 -3.66967889
- 2.05045376 0.29146803 -4.37214227
- 1.66358499 8.29095804 -1.88067030
- 4.05069071 5.52808249 -1.27697193
- 2.85519203 0.17171973 -9.40121703
- 2.34215244 2.86871812 -6.93974903
- 4.70363439 0.32256566 -6.29341477
- 3.79327749 0.39245653 -1.15327714
- 7.84470519 0.01629479 -9.31186901
- 7.08741030 10.21060228 -4.28840315
- 8.10092070 5.18286238 -9.46497401
- 7.64523880 3.18542167 -6.72395508
- 6.82385906 4.88817018 -4.08093079
- 6.59438447 2.87495626 -1.76941402
- 7.46458273 7.95799582 -6.83699499
- 9.12264207 7.70070437 -3.71107335
- 6.67622990 8.19421232 -1.30424569
- 9.96036725 7.43402820 -2.00663708
- 10.89195465 6.82453749 -7.02435651
- 11.46890701 6.48296942 -9.89102600
- 11.24310327 1.44553598 -7.01838099
- 7.91498753 4.01381793 -2.55084890
- 9.78314267 2.17916925 -1.84235088
- 10.50763745 1.19729857 -4.71520934
- 9.95830893 4.32472353-10.21641240
- 9.20987354 3.99333639 -7.80425139
- 11.47983864 1.34110440 -9.82488616
- 10.54300581 6.07736724 -4.57133485
- 3.56621229 3.74600861 -5.18290377
- 3.43226552 4.08008561 -2.38383935
- 5.08695908 1.64973158 -1.88954217
- 0.64140181 4.80755853 -1.12126586
- 4.45317635 4.19071726-10.16836559
- 3.96167781 3.98936127 -7.73228132
- 6.03478617 1.88651409 -7.11001148
- 6.37314189 1.14718498 -9.64422210
- 5.25966837 0.80572621 -4.36797754
- 3.38490862 6.34521238 -7.88626153
- 2.80840324 6.59917355 -5.42625461
- 4.19244432 9.22005226 -7.62593825
- 5.80744005 6.89152092 -6.94671085
- 1.21772507 9.67888854 -6.25104014
- 6.28895441 6.03728474 -9.69908812
- 3.79890045 8.78553295 -5.26681504
- 2.64825674 6.53043769 -2.94819105
- 2.35718169 6.69663594 -0.29290342
- 3.46704158 9.36603449 -2.62613109
- 4.88263965 7.17218843 -1.90154643
- 0.79107514 10.15204304 -1.19633762
- 1.19130275 8.83284327 -3.73951977
- 5.32431552 6.00321274 -4.25946151
- 2.67642917 9.05146433 -0.06467596
- 1.71914046 8.77590807 -8.71263654
- 3.59427477 1.33652170 -8.10604587
- 3.48233086 1.40850379 -5.48782587
- 1.09954686 4.06425215 -5.95613115
- 2.69390710 1.64272698 -2.76200271
- 2.54840147 1.55419927 -0.26635616
- 0.95216901 3.57199373 -3.37600966
- 1.61651424 3.85892278 -8.47007370
- 9.69216660 9.33671310-10.11694828
- 8.96498564 8.99370367 -7.59124748
- 8.17308064 1.54405979 -5.53214674
- 6.54800885 4.51429692 -6.06184428
- 8.68142350 3.99363433 -4.99580805
- 7.53540039 1.58574355 -2.92411616
- 7.34607052 1.74206189 -0.13357109
- 5.88155532 4.57187603 -0.93839700
- 6.00360136 3.46682546 -3.60445316
- 8.46937979 1.38865210 -7.91782157
- 6.89780383 3.58017243 -8.63053514
- 7.52332659 6.75041081 -0.13749086
- 5.72918445 9.89804565 -0.99664659
- 8.60358650 6.72709675 -8.17726216
- 8.23330501 6.82929559 -5.37148203
- 6.52246604 9.56061762 -6.00567057
- 6.76468466 8.54809863 -8.87998139
- 8.95231237 9.31516542 -5.01037917
- 7.63548268 6.67768043 -2.70589827
- 8.26968765 9.34077391 -2.22570395
- 6.03421419 8.72426835 -3.32012655
-
-
-
---------------------------------------------------------------------------------------------------------
-
-
- k-point 1 : 0.2500 0.2500 0.2500 plane waves: 27363
- k-point 2 : -0.2500-0.2500 0.2500 plane waves: 27363
- k-point 3 : -0.2500 0.2500 0.2500 plane waves: 27374
- k-point 4 : 0.2500-0.2500 0.2500 plane waves: 27374
-
- maximum and minimum number of plane-waves per node : 6889 6813
-
- maximum number of plane-waves: 27374
- maximum index in each direction:
- IXMAX= 18 IYMAX= 19 IZMAX= 18
- IXMIN= -18 IYMIN= -19 IZMIN= -18
-
-
- real space projection operators:
- total allocation : 49869.14 KBytes
- max/ min on nodes : 12477.70 12458.86
-
-
- parallel 3D FFT for wavefunctions:
- minimum data exchange during FFTs selected (reduces bandwidth)
- parallel 3D FFT for charge:
- minimum data exchange during FFTs selected (reduces bandwidth)
-
-
- total amount of memory used by VASP MPI-rank0 162797. kBytes
-=======================================================================
-
- base : 30000. kBytes
- nonlr-proj: 30246. kBytes
- fftplans : 41293. kBytes
- grid : 25778. kBytes
- one-center: 373. kBytes
- wavefun : 35107. kBytes
-
- INWAV: cpu time 0.0000: real time 0.0002
- Broyden mixing: mesh for mixing (old mesh)
- NGX = 37 NGY = 39 NGZ = 37
- (NGX =160 NGY =160 NGZ =160)
- gives a total of 53391 points
-
- initial charge density was supplied:
- charge density of overlapping atoms calculated
- number of electron 512.0000000 magnetization
- keeping initial charge density in first step
-
-
---------------------------------------------------------------------------------------------------------
-
-
- Maximum index for non-local projection operator 2221
- Maximum index for augmentation-charges 15784 (set IRDMAX)
-
-
---------------------------------------------------------------------------------------------------------
-
-
- First call to EWALD: gamma= 0.173
- Maximum number of real-space cells 3x 3x 3
- Maximum number of reciprocal cells 3x 3x 3
-
- FEWALD: cpu time 0.0067: real time 0.0068
-
-
---------------------------------------- Iteration 1( 1) ---------------------------------------
-
-
- POTLOK: cpu time 0.4276: real time 0.4300
- SETDIJ: cpu time 0.3606: real time 0.3892
- EDDAV: cpu time 15.8575: real time 15.9888
- DOS: cpu time 0.0008: real time 0.0008
- --------------------------------------------
- LOOP: cpu time 16.6465: real time 16.8088
-
- eigenvalue-minimisations : 2464
- total energy-change (2. order) : 0.1368751E+04 (-0.2725637E+05)
- number of electron 512.0000000 magnetization
- augmentation part 512.0000000 magnetization
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1957.98898647
- Ewald energy TEWEN = -24658.60879579
- -Hartree energ DENC = -7531.00015340
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 592.53701221
- PAW double counting = 25569.98736858 -25757.03612884
- entropy T*S EENTRO = -0.01041304
- eigenvalues EBANDS = 1095.26976032
- atomic energy EATOM = 30099.62314931
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = 1368.75078584 eV
-
- energy without entropy = 1368.76119887 energy(sigma->0) = 1368.75599236
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 2) ---------------------------------------
-
-
- EDDAV: cpu time 18.5539: real time 18.7183
- DOS: cpu time 0.0006: real time 0.0006
- --------------------------------------------
- LOOP: cpu time 18.5546: real time 18.7189
-
- eigenvalue-minimisations : 3056
- total energy-change (2. order) :-0.4112179E+04 (-0.3993415E+04)
- number of electron 512.0000000 magnetization
- augmentation part 512.0000000 magnetization
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1957.98898647
- Ewald energy TEWEN = -24658.60879579
- -Hartree energ DENC = -7531.00015340
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 592.53701221
- PAW double counting = 25569.98736858 -25757.03612884
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -3016.91963070
- atomic energy EATOM = 30099.62314931
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -2743.42819215 eV
-
- energy without entropy = -2743.42819215 energy(sigma->0) = -2743.42819215
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 3) ---------------------------------------
-
-
- EDDAV: cpu time 18.3470: real time 18.5563
- DOS: cpu time 0.0004: real time 0.0004
- --------------------------------------------
- LOOP: cpu time 18.3474: real time 18.5567
-
- eigenvalue-minimisations : 2880
- total energy-change (2. order) :-0.2864011E+03 (-0.2846534E+03)
- number of electron 512.0000000 magnetization
- augmentation part 512.0000000 magnetization
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1957.98898647
- Ewald energy TEWEN = -24658.60879579
- -Hartree energ DENC = -7531.00015340
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 592.53701221
- PAW double counting = 25569.98736858 -25757.03612884
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -3303.32077166
- atomic energy EATOM = 30099.62314931
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -3029.82933311 eV
-
- energy without entropy = -3029.82933311 energy(sigma->0) = -3029.82933311
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 4) ---------------------------------------
-
-
- EDDAV: cpu time 18.0822: real time 18.2769
- DOS: cpu time 0.0007: real time 0.0007
- --------------------------------------------
- LOOP: cpu time 18.0829: real time 18.2775
-
- eigenvalue-minimisations : 2920
- total energy-change (2. order) :-0.6293194E+01 (-0.6268147E+01)
- number of electron 512.0000000 magnetization
- augmentation part 512.0000000 magnetization
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1957.98898647
- Ewald energy TEWEN = -24658.60879579
- -Hartree energ DENC = -7531.00015340
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 592.53701221
- PAW double counting = 25569.98736858 -25757.03612884
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -3309.61396604
- atomic energy EATOM = 30099.62314931
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -3036.12252749 eV
-
- energy without entropy = -3036.12252749 energy(sigma->0) = -3036.12252749
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 5) ---------------------------------------
-
-
- EDDAV: cpu time 18.7268: real time 18.9823
- DOS: cpu time 0.0003: real time 0.0003
- CHARGE: cpu time 1.6394: real time 1.6549
- MIXING: cpu time 0.0076: real time 0.0077
- --------------------------------------------
- LOOP: cpu time 20.3742: real time 20.6452
-
- eigenvalue-minimisations : 2880
- total energy-change (2. order) :-0.1817553E+00 (-0.1813730E+00)
- number of electron 512.0000003 magnetization
- augmentation part 53.6353135 magnetization
-
- Broyden mixing:
- rms(total) = 0.15982E+02 rms(broyden)= 0.15982E+02
- rms(prec ) = 0.17206E+02
- weight for this iteration 100.00
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1957.98898647
- Ewald energy TEWEN = -24658.60879579
- -Hartree energ DENC = -7531.00015340
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 592.53701221
- PAW double counting = 25569.98736858 -25757.03612884
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -3309.79572130
- atomic energy EATOM = 30099.62314931
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -3036.30428275 eV
-
- energy without entropy = -3036.30428275 energy(sigma->0) = -3036.30428275
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 6) ---------------------------------------
-
-
- POTLOK: cpu time 0.4129: real time 0.4153
- SETDIJ: cpu time 0.3641: real time 0.3666
- EDDIAG: cpu time 3.4918: real time 3.6010
- RMM-DIIS: cpu time 19.9919: real time 20.2436
- ORTHCH: cpu time 0.1053: real time 0.1059
- DOS: cpu time 0.0023: real time 0.0024
- CHARGE: cpu time 1.6690: real time 1.6847
- MIXING: cpu time 0.0075: real time 0.0076
- --------------------------------------------
- LOOP: cpu time 26.0448: real time 26.4271
-
- eigenvalue-minimisations : 2524
- total energy-change (2. order) : 0.2993461E+03 (-0.5363337E+02)
- number of electron 512.0000003 magnetization
- augmentation part 47.9103811 magnetization
-
- Broyden mixing:
- rms(total) = 0.87795E+01 rms(broyden)= 0.87793E+01
- rms(prec ) = 0.89533E+01
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.7694
- 1.7694
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1957.98898647
- Ewald energy TEWEN = -24658.60879579
- -Hartree energ DENC = -8876.69621287
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 785.30561815
- PAW double counting = 36903.66483446 -37109.60683237
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -1838.62889962
- atomic energy EATOM = 30099.62314931
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -2736.95815226 eV
-
- energy without entropy = -2736.95815226 energy(sigma->0) = -2736.95815226
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 7) ---------------------------------------
-
-
- POTLOK: cpu time 0.4136: real time 0.4228
- SETDIJ: cpu time 0.4723: real time 0.4781
- EDDIAG: cpu time 3.5795: real time 3.6128
- RMM-DIIS: cpu time 21.2446: real time 21.7260
- ORTHCH: cpu time 0.1018: real time 0.1024
- DOS: cpu time 0.0003: real time 0.0003
- CHARGE: cpu time 1.9776: real time 1.9929
- MIXING: cpu time 0.0200: real time 0.0200
- --------------------------------------------
- LOOP: cpu time 27.8097: real time 28.3554
-
- eigenvalue-minimisations : 2779
- total energy-change (2. order) :-0.2410960E+02 (-0.2522132E+02)
- number of electron 512.0000003 magnetization
- augmentation part 44.3787508 magnetization
-
- Broyden mixing:
- rms(total) = 0.27815E+01 rms(broyden)= 0.27805E+01
- rms(prec ) = 0.31106E+01
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.6819
- 1.6819 1.6819
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1957.98898647
- Ewald energy TEWEN = -24658.60879579
- -Hartree energ DENC = -9299.81486644
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 805.62114829
- PAW double counting = 52439.48661199 -52654.65553690
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -1450.70844905
- atomic energy EATOM = 30099.62314931
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -2761.06775212 eV
-
- energy without entropy = -2761.06775212 energy(sigma->0) = -2761.06775212
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 8) ---------------------------------------
-
-
- POTLOK: cpu time 0.4420: real time 0.4437
- SETDIJ: cpu time 0.5468: real time 0.5491
- EDDIAG: cpu time 3.3217: real time 3.4699
- RMM-DIIS: cpu time 20.6911: real time 21.0342
- ORTHCH: cpu time 0.0972: real time 0.0977
- DOS: cpu time 0.0097: real time 0.0097
- CHARGE: cpu time 1.6480: real time 1.6628
- MIXING: cpu time 0.0069: real time 0.0070
- --------------------------------------------
- LOOP: cpu time 26.7635: real time 27.2742
-
- eigenvalue-minimisations : 2665
- total energy-change (2. order) : 0.2594627E+01 (-0.1101197E+02)
- number of electron 512.0000003 magnetization
- augmentation part 47.2152993 magnetization
-
- Broyden mixing:
- rms(total) = 0.14534E+01 rms(broyden)= 0.14529E+01
- rms(prec ) = 0.17016E+01
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.4776
- 2.2244 1.1042 1.1042
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1957.98898647
- Ewald energy TEWEN = -24658.60879579
- -Hartree energ DENC = -8753.12206963
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 755.76821866
- PAW double counting = 55916.14279821 -56128.69594047
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -1947.56947223
- atomic energy EATOM = 30099.62314931
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -2758.47312547 eV
-
- energy without entropy = -2758.47312547 energy(sigma->0) = -2758.47312547
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 9) ---------------------------------------
-
-
- POTLOK: cpu time 0.4111: real time 0.4133
- SETDIJ: cpu time 0.3678: real time 0.3701
- EDDIAG: cpu time 3.7550: real time 3.7872
- RMM-DIIS: cpu time 22.8971: real time 23.1091
- ORTHCH: cpu time 0.1020: real time 0.1027
- DOS: cpu time 0.0029: real time 0.0029
- CHARGE: cpu time 1.6500: real time 1.6653
- MIXING: cpu time 0.0073: real time 0.0074
- --------------------------------------------
- LOOP: cpu time 29.1933: real time 29.4581
-
- eigenvalue-minimisations : 2880
- total energy-change (2. order) : 0.3778792E+01 (-0.9359869E+00)
- number of electron 512.0000003 magnetization
- augmentation part 46.6822578 magnetization
-
- Broyden mixing:
- rms(total) = 0.35797E+00 rms(broyden)= 0.35797E+00
- rms(prec ) = 0.43586E+00
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.4966
- 2.4249 1.2922 1.2922 0.9771
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1957.98898647
- Ewald energy TEWEN = -24658.60879579
- -Hartree energ DENC = -8971.69393476
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 791.26633003
- PAW double counting = 59472.85873661 -59689.44062763
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -1756.68817805
- atomic energy EATOM = 30099.62314931
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -2754.69433381 eV
-
- energy without entropy = -2754.69433381 energy(sigma->0) = -2754.69433381
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 10) ---------------------------------------
-
-
- POTLOK: cpu time 0.4304: real time 0.4393
- SETDIJ: cpu time 0.3496: real time 0.3520
- EDDIAG: cpu time 3.2671: real time 3.2964
- RMM-DIIS: cpu time 21.4600: real time 21.6519
- ORTHCH: cpu time 0.0957: real time 0.0963
- DOS: cpu time 0.0015: real time 0.0015
- CHARGE: cpu time 1.6703: real time 1.6864
- MIXING: cpu time 0.0072: real time 0.0073
- --------------------------------------------
- LOOP: cpu time 27.2818: real time 27.5311
-
- eigenvalue-minimisations : 2882
- total energy-change (2. order) :-0.4662152E+00 (-0.1002503E+01)
- number of electron 512.0000003 magnetization
- augmentation part 45.8662080 magnetization
-
- Broyden mixing:
- rms(total) = 0.43037E+00 rms(broyden)= 0.43013E+00
- rms(prec ) = 0.52627E+00
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.5340
- 2.5894 2.0135 1.0470 1.0101 1.0101
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1957.98898647
- Ewald energy TEWEN = -24658.60879579
- -Hartree energ DENC = -9077.55941737
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 796.41412229
- PAW double counting = 60388.60794660 -60607.43049159
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -1654.19604894
- atomic energy EATOM = 30099.62314931
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -2755.16054902 eV
-
- energy without entropy = -2755.16054902 energy(sigma->0) = -2755.16054902
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 11) ---------------------------------------
-
-
- POTLOK: cpu time 0.4125: real time 0.4149
- SETDIJ: cpu time 0.3678: real time 0.3704
- EDDIAG: cpu time 3.2824: real time 3.3121
- RMM-DIIS: cpu time 21.3548: real time 21.5462
- ORTHCH: cpu time 0.0932: real time 0.0938
- DOS: cpu time 0.0024: real time 0.0024
- CHARGE: cpu time 1.6870: real time 1.7035
- MIXING: cpu time 0.0072: real time 0.0072
- --------------------------------------------
- LOOP: cpu time 27.2072: real time 27.4505
-
- eigenvalue-minimisations : 2873
- total energy-change (2. order) : 0.3915619E+00 (-0.1871883E+00)
- number of electron 512.0000003 magnetization
- augmentation part 46.1348344 magnetization
-
- Broyden mixing:
- rms(total) = 0.11006E+00 rms(broyden)= 0.11004E+00
- rms(prec ) = 0.12157E+00
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.5752
- 2.6438 2.6438 1.0902 1.0902 0.9917 0.9917
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1957.98898647
- Ewald energy TEWEN = -24658.60879579
- -Hartree energ DENC = -9003.53562296
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 787.07763638
- PAW double counting = 60270.42874737 -60489.14104255
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -1718.60204530
- atomic energy EATOM = 30099.62314931
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -2754.76898708 eV
-
- energy without entropy = -2754.76898708 energy(sigma->0) = -2754.76898708
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 12) ---------------------------------------
-
-
- POTLOK: cpu time 0.4070: real time 0.4094
- SETDIJ: cpu time 0.3646: real time 0.3678
- EDDIAG: cpu time 3.2880: real time 3.3175
- RMM-DIIS: cpu time 21.9511: real time 22.1466
- ORTHCH: cpu time 0.0951: real time 0.0957
- DOS: cpu time 0.0011: real time 0.0011
- CHARGE: cpu time 1.6583: real time 1.6741
- MIXING: cpu time 0.0074: real time 0.0074
- --------------------------------------------
- LOOP: cpu time 27.7726: real time 28.0197
-
- eigenvalue-minimisations : 2978
- total energy-change (2. order) :-0.1605386E-01 (-0.3973957E-01)
- number of electron 512.0000003 magnetization
- augmentation part 46.2267933 magnetization
-
- Broyden mixing:
- rms(total) = 0.58466E-01 rms(broyden)= 0.58417E-01
- rms(prec ) = 0.63044E-01
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.7152
- 3.6906 2.4738 1.9294 0.9698 0.9698 1.0249 0.9479
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1957.98898647
- Ewald energy TEWEN = -24658.60879579
- -Hartree energ DENC = -8993.81539252
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 787.95458027
- PAW double counting = 60151.73540925 -60370.53309132
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -1729.12988661
- atomic energy EATOM = 30099.62314931
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -2754.78504094 eV
-
- energy without entropy = -2754.78504094 energy(sigma->0) = -2754.78504094
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 13) ---------------------------------------
-
-
- POTLOK: cpu time 0.4096: real time 0.4173
- SETDIJ: cpu time 0.3617: real time 0.3645
- EDDIAG: cpu time 3.2952: real time 3.3251
- RMM-DIIS: cpu time 22.9216: real time 23.1245
- ORTHCH: cpu time 0.0942: real time 0.0949
- DOS: cpu time 0.0007: real time 0.0007
- CHARGE: cpu time 1.6508: real time 1.6661
- MIXING: cpu time 0.0071: real time 0.0071
- --------------------------------------------
- LOOP: cpu time 28.7408: real time 29.0001
-
- eigenvalue-minimisations : 3148
- total energy-change (2. order) :-0.4192773E-02 (-0.7070642E-02)
- number of electron 512.0000003 magnetization
- augmentation part 46.2108044 magnetization
-
- Broyden mixing:
- rms(total) = 0.38849E-01 rms(broyden)= 0.38847E-01
- rms(prec ) = 0.40415E-01
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.7132
- 4.2000 2.4647 2.1285 0.9623 0.9623 1.1174 0.9352 0.9352
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1957.98898647
- Ewald energy TEWEN = -24658.60879579
- -Hartree energ DENC = -8999.55941007
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 788.86731291
- PAW double counting = 60288.33779569 -60507.11455904
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -1724.32371320
- atomic energy EATOM = 30099.62314931
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -2754.78923371 eV
-
- energy without entropy = -2754.78923371 energy(sigma->0) = -2754.78923371
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 14) ---------------------------------------
-
-
- POTLOK: cpu time 0.4065: real time 0.4089
- SETDIJ: cpu time 0.3648: real time 0.3672
- EDDIAG: cpu time 3.2810: real time 3.3105
- RMM-DIIS: cpu time 21.8567: real time 22.0499
- ORTHCH: cpu time 0.0923: real time 0.0929
- DOS: cpu time 0.0014: real time 0.0014
- CHARGE: cpu time 1.6687: real time 1.6845
- MIXING: cpu time 0.0077: real time 0.0078
- --------------------------------------------
- LOOP: cpu time 27.6791: real time 27.9233
-
- eigenvalue-minimisations : 2963
- total energy-change (2. order) :-0.2781083E-02 (-0.2056421E-02)
- number of electron 512.0000003 magnetization
- augmentation part 46.2313039 magnetization
-
- Broyden mixing:
- rms(total) = 0.44803E-01 rms(broyden)= 0.44800E-01
- rms(prec ) = 0.51813E-01
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.7617
- 4.8036 2.4469 2.4469 0.9910 0.9910 1.3290 1.0029 1.0029 0.8412
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1957.98898647
- Ewald energy TEWEN = -24658.60879579
- -Hartree energ DENC = -8996.40756886
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 788.59399241
- PAW double counting = 60371.67343143 -60590.38198558
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -1727.27322419
- atomic energy EATOM = 30099.62314931
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -2754.79201480 eV
-
- energy without entropy = -2754.79201480 energy(sigma->0) = -2754.79201480
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 15) ---------------------------------------
-
-
- POTLOK: cpu time 0.4071: real time 0.4095
- SETDIJ: cpu time 1.2220: real time 1.3294
- EDDIAG: cpu time 3.2805: real time 3.3099
- RMM-DIIS: cpu time 21.5834: real time 21.9257
- ORTHCH: cpu time 0.0934: real time 0.0940
- DOS: cpu time 0.0009: real time 0.0009
- CHARGE: cpu time 1.6889: real time 1.7052
- MIXING: cpu time 0.0079: real time 0.0079
- --------------------------------------------
- LOOP: cpu time 28.2841: real time 28.7825
-
- eigenvalue-minimisations : 2898
- total energy-change (2. order) : 0.1845918E-02 (-0.5654369E-03)
- number of electron 512.0000003 magnetization
- augmentation part 46.2175005 magnetization
-
- Broyden mixing:
- rms(total) = 0.18278E-01 rms(broyden)= 0.18277E-01
- rms(prec ) = 0.22821E-01
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.6869
- 4.0046 2.7371 2.0671 2.0671 0.9769 0.9769 1.1320 0.8935 1.0070 1.0070
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1957.98898647
- Ewald energy TEWEN = -24658.60879579
- -Hartree energ DENC = -8999.66193305
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 788.99444709
- PAW double counting = 60483.99269094 -60702.68233599
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -1724.43637786
- atomic energy EATOM = 30099.62314931
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -2754.79016888 eV
-
- energy without entropy = -2754.79016888 energy(sigma->0) = -2754.79016888
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 16) ---------------------------------------
-
-
- POTLOK: cpu time 0.4125: real time 0.4213
- SETDIJ: cpu time 0.3654: real time 0.3679
- EDDIAG: cpu time 3.2880: real time 3.3173
- RMM-DIIS: cpu time 21.9163: real time 22.5605
- ORTHCH: cpu time 0.1657: real time 0.1671
- DOS: cpu time 0.0397: real time 0.0400
- CHARGE: cpu time 1.6412: real time 1.6568
- MIXING: cpu time 0.0077: real time 0.0078
- --------------------------------------------
- LOOP: cpu time 27.8365: real time 28.5387
-
- eigenvalue-minimisations : 2944
- total energy-change (2. order) : 0.5229538E-04 (-0.6830801E-03)
- number of electron 512.0000003 magnetization
- augmentation part 46.1967397 magnetization
-
- Broyden mixing:
- rms(total) = 0.97296E-02 rms(broyden)= 0.97227E-02
- rms(prec ) = 0.97763E-02
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.5914
- 4.3404 2.7421 2.0881 2.0881 0.9771 0.9771 1.1580 1.0058 1.0058 0.8910
- 0.2323
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1957.98898647
- Ewald energy TEWEN = -24658.60879579
- -Hartree energ DENC = -9001.90871915
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 789.05499636
- PAW double counting = 60466.86792880 -60685.58886857
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -1722.21879401
- atomic energy EATOM = 30099.62314931
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -2754.79011658 eV
-
- energy without entropy = -2754.79011658 energy(sigma->0) = -2754.79011658
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 17) ---------------------------------------
-
-
- POTLOK: cpu time 0.4063: real time 0.4086
- SETDIJ: cpu time 0.3637: real time 0.3661
- EDDIAG: cpu time 3.4369: real time 3.4899
- RMM-DIIS: cpu time 22.5770: real time 22.8678
- ORTHCH: cpu time 0.0906: real time 0.0912
- DOS: cpu time 0.0015: real time 0.0015
- CHARGE: cpu time 1.6488: real time 1.6642
- MIXING: cpu time 0.0080: real time 0.0081
- --------------------------------------------
- LOOP: cpu time 28.5328: real time 28.8974
-
- eigenvalue-minimisations : 3056
- total energy-change (2. order) :-0.1474499E-03 (-0.1626719E-03)
- number of electron 512.0000003 magnetization
- augmentation part 46.1906282 magnetization
-
- Broyden mixing:
- rms(total) = 0.10684E-01 rms(broyden)= 0.10683E-01
- rms(prec ) = 0.11059E-01
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.5003
- 4.1764 2.7628 2.1044 2.1044 0.9759 0.9759 1.1387 1.0091 1.0091 0.9010
- 0.4438 0.4018
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1957.98898647
- Ewald energy TEWEN = -24658.60879579
- -Hartree energ DENC = -9002.10089676
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 788.95520712
- PAW double counting = 60482.48450579 -60701.20898767
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -1721.92343250
- atomic energy EATOM = 30099.62314931
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -2754.79026403 eV
-
- energy without entropy = -2754.79026403 energy(sigma->0) = -2754.79026403
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 18) ---------------------------------------
-
-
- POTLOK: cpu time 0.4117: real time 0.4141
- SETDIJ: cpu time 0.3649: real time 0.3674
- EDDIAG: cpu time 3.5340: real time 3.6192
- RMM-DIIS: cpu time 16.1709: real time 16.3909
- ORTHCH: cpu time 0.0912: real time 0.0918
- DOS: cpu time 0.0022: real time 0.0022
- --------------------------------------------
- LOOP: cpu time 20.5748: real time 20.8856
-
- eigenvalue-minimisations : 1856
- total energy-change (2. order) :-0.2179565E-04 (-0.1272347E-04)
- number of electron 512.0000003 magnetization
- augmentation part 46.1906282 magnetization
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1957.98898647
- Ewald energy TEWEN = -24658.60879579
- -Hartree energ DENC = -9002.12485163
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 788.93674645
- PAW double counting = 60479.36315541 -60698.08578140
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -1721.88289465
- atomic energy EATOM = 30099.62314931
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -2754.79028583 eV
-
- energy without entropy = -2754.79028583 energy(sigma->0) = -2754.79028583
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
- average (electrostatic) potential at core
- the test charge radii are 1.2481 0.7215
- (the norm of the test charge is 1.0000)
- 1 -39.5362 2 -39.8365 3 -39.7669 4 -39.7702 5 -39.3391
- 6 -40.3244 7 -39.9192 8 -40.1201 9 -39.1556 10 -40.0245
- 11 -39.0257 12 -39.2576 13 -40.4004 14 -40.0314 15 -40.5956
- 16 -39.3407 17 -40.7693 18 -40.3150 19 -39.6249 20 -40.5337
- 21 -39.0744 22 -40.0942 23 -39.3378 24 -40.1828 25 -40.4928
- 26 -39.9989 27 -39.5488 28 -39.4032 29 -39.0725 30 -40.2658
- 31 -41.0126 32 -40.9024 33 -75.2635 34 -73.5462 35 -73.6106
- 36 -73.3478 37 -73.4598 38 -73.2096 39 -74.5927 40 -73.0554
- 41 -74.1591 42 -74.3300 43 -73.9049 44 -73.8031 45 -73.8182
- 46 -73.8296 47 -73.9227 48 -73.2481 49 -73.4005 50 -74.5602
- 51 -74.6931 52 -74.4865 53 -73.7936 54 -72.0881 55 -74.8915
- 56 -74.3046 57 -73.5734 58 -73.5948 59 -73.5222 60 -72.8982
- 61 -72.9443 62 -73.7473 63 -74.6236 64 -73.9154 65 -73.5691
- 66 -74.7905 67 -73.9405 68 -74.6827 69 -74.9952 70 -75.3163
- 71 -72.9806 72 -74.1429 73 -73.6675 74 -73.9954 75 -74.0369
- 76 -74.3287 77 -74.4583 78 -73.7396 79 -75.2663 80 -74.1534
- 81 -73.9159 82 -73.6844 83 -74.2348 84 -75.9218 85 -73.7509
- 86 -73.2824 87 -75.0590 88 -74.0142 89 -74.3423 90 -75.0899
- 91 -74.9284 92 -74.2503 93 -74.3436 94 -74.7985 95 -75.4543
- 96 -74.3648
-
-
-
- E-fermi : 4.6945 XC(G=0): -12.0211 alpha+bet :-12.5908
-
- Fermi energy: 4.6945082434
-
- k-point 1 : 0.2500 0.2500 0.2500
- band No. band energies occupation
- 1 -16.6407 2.00000
- 2 -16.4514 2.00000
- 3 -16.3477 2.00000
- 4 -16.1535 2.00000
- 5 -16.0247 2.00000
- 6 -15.9400 2.00000
- 7 -15.8842 2.00000
- 8 -15.7704 2.00000
- 9 -15.6155 2.00000
- 10 -15.5744 2.00000
- 11 -15.5465 2.00000
- 12 -15.4955 2.00000
- 13 -15.4436 2.00000
- 14 -15.3890 2.00000
- 15 -15.3522 2.00000
- 16 -15.3070 2.00000
- 17 -15.2603 2.00000
- 18 -15.2135 2.00000
- 19 -15.1547 2.00000
- 20 -15.1162 2.00000
- 21 -15.0381 2.00000
- 22 -15.0131 2.00000
- 23 -14.9619 2.00000
- 24 -14.9222 2.00000
- 25 -14.8751 2.00000
- 26 -14.8405 2.00000
- 27 -14.8062 2.00000
- 28 -14.7787 2.00000
- 29 -14.7400 2.00000
- 30 -14.7052 2.00000
- 31 -14.6808 2.00000
- 32 -14.6623 2.00000
- 33 -14.6016 2.00000
- 34 -14.5826 2.00000
- 35 -14.5359 2.00000
- 36 -14.4940 2.00000
- 37 -14.4740 2.00000
- 38 -14.4198 2.00000
- 39 -14.3774 2.00000
- 40 -14.3139 2.00000
- 41 -14.2693 2.00000
- 42 -14.2605 2.00000
- 43 -14.2349 2.00000
- 44 -14.2016 2.00000
- 45 -14.1507 2.00000
- 46 -14.1214 2.00000
- 47 -14.1001 2.00000
- 48 -14.0560 2.00000
- 49 -13.9969 2.00000
- 50 -13.9875 2.00000
- 51 -13.9216 2.00000
- 52 -13.8920 2.00000
- 53 -13.8601 2.00000
- 54 -13.8243 2.00000
- 55 -13.7873 2.00000
- 56 -13.6999 2.00000
- 57 -13.6181 2.00000
- 58 -13.5697 2.00000
- 59 -13.4950 2.00000
- 60 -13.4461 2.00000
- 61 -13.3636 2.00000
- 62 -13.3056 2.00000
- 63 -13.1521 2.00000
- 64 -12.2571 2.00000
- 65 -3.0014 2.00000
- 66 -2.8262 2.00000
- 67 -2.7564 2.00000
- 68 -2.6710 2.00000
- 69 -2.6025 2.00000
- 70 -2.5442 2.00000
- 71 -2.4619 2.00000
- 72 -2.4247 2.00000
- 73 -2.3913 2.00000
- 74 -2.3220 2.00000
- 75 -2.2933 2.00000
- 76 -2.2484 2.00000
- 77 -2.1515 2.00000
- 78 -2.1251 2.00000
- 79 -2.0877 2.00000
- 80 -2.0603 2.00000
- 81 -2.0153 2.00000
- 82 -1.9880 2.00000
- 83 -1.9323 2.00000
- 84 -1.9240 2.00000
- 85 -1.8584 2.00000
- 86 -1.8265 2.00000
- 87 -1.7846 2.00000
- 88 -1.7463 2.00000
- 89 -1.7141 2.00000
- 90 -1.6721 2.00000
- 91 -1.6473 2.00000
- 92 -1.6174 2.00000
- 93 -1.5913 2.00000
- 94 -1.5658 2.00000
- 95 -1.5527 2.00000
- 96 -1.4937 2.00000
- 97 -1.4563 2.00000
- 98 -1.4480 2.00000
- 99 -1.4174 2.00000
- 100 -1.3901 2.00000
- 101 -1.3383 2.00000
- 102 -1.3033 2.00000
- 103 -1.2869 2.00000
- 104 -1.2610 2.00000
- 105 -1.2217 2.00000
- 106 -1.2117 2.00000
- 107 -1.1954 2.00000
- 108 -1.1580 2.00000
- 109 -1.1267 2.00000
- 110 -1.0870 2.00000
- 111 -1.0683 2.00000
- 112 -1.0309 2.00000
- 113 -1.0142 2.00000
- 114 -0.9630 2.00000
- 115 -0.9352 2.00000
- 116 -0.9080 2.00000
- 117 -0.8728 2.00000
- 118 -0.8606 2.00000
- 119 -0.8056 2.00000
- 120 -0.7942 2.00000
- 121 -0.7556 2.00000
- 122 -0.7189 2.00000
- 123 -0.6819 2.00000
- 124 -0.6657 2.00000
- 125 -0.6264 2.00000
- 126 -0.5922 2.00000
- 127 -0.5577 2.00000
- 128 -0.5428 2.00000
- 129 -0.5164 2.00000
- 130 -0.5018 2.00000
- 131 -0.4493 2.00000
- 132 -0.4185 2.00000
- 133 -0.3946 2.00000
- 134 -0.3469 2.00000
- 135 -0.3381 2.00000
- 136 -0.2950 2.00000
- 137 -0.2807 2.00000
- 138 -0.2449 2.00000
- 139 -0.2016 2.00000
- 140 -0.1524 2.00000
- 141 -0.1219 2.00000
- 142 -0.1152 2.00000
- 143 -0.0790 2.00000
- 144 -0.0545 2.00000
- 145 -0.0208 2.00000
- 146 0.0159 2.00000
- 147 0.0325 2.00000
- 148 0.0643 2.00000
- 149 0.0971 2.00000
- 150 0.1282 2.00000
- 151 0.1579 2.00000
- 152 0.2034 2.00000
- 153 0.2205 2.00000
- 154 0.2504 2.00000
- 155 0.2827 2.00000
- 156 0.2992 2.00000
- 157 0.3423 2.00000
- 158 0.3889 2.00000
- 159 0.4014 2.00000
- 160 0.4665 2.00000
- 161 0.4711 2.00000
- 162 0.5050 2.00000
- 163 0.5258 2.00000
- 164 0.5725 2.00000
- 165 0.5958 2.00000
- 166 0.6170 2.00000
- 167 0.6446 2.00000
- 168 0.6650 2.00000
- 169 0.7122 2.00000
- 170 0.7278 2.00000
- 171 0.7598 2.00000
- 172 0.7797 2.00000
- 173 0.8168 2.00000
- 174 0.8597 2.00000
- 175 0.8809 2.00000
- 176 0.9329 2.00000
- 177 0.9572 2.00000
- 178 0.9788 2.00000
- 179 1.0050 2.00000
- 180 1.0285 2.00000
- 181 1.0473 2.00000
- 182 1.0902 2.00000
- 183 1.1265 2.00000
- 184 1.1496 2.00000
- 185 1.1829 2.00000
- 186 1.2034 2.00000
- 187 1.2162 2.00000
- 188 1.2560 2.00000
- 189 1.2869 2.00000
- 190 1.2948 2.00000
- 191 1.3056 2.00000
- 192 1.3468 2.00000
- 193 1.3630 2.00000
- 194 1.3855 2.00000
- 195 1.4011 2.00000
- 196 1.4371 2.00000
- 197 1.4861 2.00000
- 198 1.5151 2.00000
- 199 1.5296 2.00000
- 200 1.5492 2.00000
- 201 1.5857 2.00000
- 202 1.6036 2.00000
- 203 1.6226 2.00000
- 204 1.6693 2.00000
- 205 1.6883 2.00000
- 206 1.7186 2.00000
- 207 1.7405 2.00000
- 208 1.7572 2.00000
- 209 1.7781 2.00000
- 210 1.7977 2.00000
- 211 1.8434 2.00000
- 212 1.8681 2.00000
- 213 1.9004 2.00000
- 214 1.9382 2.00000
- 215 1.9655 2.00000
- 216 1.9850 2.00000
- 217 1.9977 2.00000
- 218 2.0386 2.00000
- 219 2.0646 2.00000
- 220 2.0831 2.00000
- 221 2.1359 2.00000
- 222 2.1628 2.00000
- 223 2.1908 2.00000
- 224 2.2191 2.00000
- 225 2.2268 2.00000
- 226 2.2581 2.00000
- 227 2.2934 2.00000
- 228 2.3028 2.00000
- 229 2.3427 2.00000
- 230 2.3935 2.00000
- 231 2.4213 2.00000
- 232 2.4614 2.00000
- 233 2.4873 2.00000
- 234 2.5012 2.00000
- 235 2.5424 2.00000
- 236 2.5667 2.00000
- 237 2.5937 2.00000
- 238 2.6353 2.00000
- 239 2.6628 2.00000
- 240 2.6873 2.00000
- 241 2.7329 2.00000
- 242 2.7737 2.00000
- 243 2.8186 2.00000
- 244 2.8900 2.00000
- 245 2.9236 2.00000
- 246 2.9711 2.00000
- 247 3.0222 2.00000
- 248 3.0745 2.00000
- 249 3.1332 2.00000
- 250 3.1593 2.00000
- 251 3.2883 2.00000
- 252 3.3775 2.00000
- 253 3.5179 2.00000
- 254 3.6552 2.00000
- 255 3.7700 2.00000
- 256 4.4625 2.00000
- 257 7.1103 0.00000
- 258 7.5071 0.00000
- 259 7.5750 0.00000
- 260 7.7284 0.00000
- 261 7.8379 0.00000
- 262 7.9082 0.00000
- 263 7.9312 0.00000
- 264 8.0024 0.00000
- 265 8.1259 0.00000
- 266 8.1764 0.00000
- 267 8.2328 0.00000
- 268 8.3050 0.00000
- 269 8.3423 0.00000
- 270 8.3965 0.00000
- 271 8.4771 0.00000
- 272 8.4981 0.00000
- 273 8.5621 0.00000
- 274 8.6238 0.00000
- 275 8.6637 0.00000
- 276 8.7034 0.00000
- 277 8.7566 0.00000
- 278 8.7736 0.00000
- 279 8.8059 0.00000
- 280 8.8325 0.00000
- 281 8.8762 0.00000
- 282 8.9288 0.00000
- 283 8.9497 0.00000
- 284 9.0420 0.00000
- 285 9.0555 0.00000
- 286 9.0891 0.00000
- 287 9.1306 0.00000
- 288 9.1925 0.00000
- 289 9.2167 0.00000
- 290 9.2669 0.00000
- 291 9.3316 0.00000
- 292 9.3881 0.00000
- 293 9.4030 0.00000
- 294 9.4505 0.00000
- 295 9.4865 0.00000
- 296 9.5268 0.00000
- 297 9.5693 0.00000
- 298 9.6096 0.00000
- 299 9.6428 0.00000
- 300 9.6727 0.00000
- 301 9.6986 0.00000
- 302 9.7767 0.00000
- 303 9.8147 0.00000
- 304 9.8714 0.00000
- 305 9.9327 0.00000
- 306 9.9967 0.00000
- 307 10.0717 0.00000
- 308 10.2375 0.00000
-
- k-point 2 : -0.2500 -0.2500 0.2500
- band No. band energies occupation
- 1 -16.6430 2.00000
- 2 -16.4445 2.00000
- 3 -16.3452 2.00000
- 4 -16.1614 2.00000
- 5 -16.0347 2.00000
- 6 -15.9314 2.00000
- 7 -15.8837 2.00000
- 8 -15.7680 2.00000
- 9 -15.6246 2.00000
- 10 -15.5672 2.00000
- 11 -15.5395 2.00000
- 12 -15.4885 2.00000
- 13 -15.4465 2.00000
- 14 -15.3915 2.00000
- 15 -15.3490 2.00000
- 16 -15.3180 2.00000
- 17 -15.2665 2.00000
- 18 -15.2276 2.00000
- 19 -15.1660 2.00000
- 20 -15.0907 2.00000
- 21 -15.0534 2.00000
- 22 -15.0039 2.00000
- 23 -14.9458 2.00000
- 24 -14.9313 2.00000
- 25 -14.8554 2.00000
- 26 -14.8450 2.00000
- 27 -14.8107 2.00000
- 28 -14.7683 2.00000
- 29 -14.7600 2.00000
- 30 -14.7132 2.00000
- 31 -14.6781 2.00000
- 32 -14.6297 2.00000
- 33 -14.6220 2.00000
- 34 -14.5631 2.00000
- 35 -14.5313 2.00000
- 36 -14.5141 2.00000
- 37 -14.4503 2.00000
- 38 -14.4431 2.00000
- 39 -14.3756 2.00000
- 40 -14.3196 2.00000
- 41 -14.2868 2.00000
- 42 -14.2538 2.00000
- 43 -14.2236 2.00000
- 44 -14.1836 2.00000
- 45 -14.1702 2.00000
- 46 -14.1287 2.00000
- 47 -14.1021 2.00000
- 48 -14.0514 2.00000
- 49 -13.9921 2.00000
- 50 -13.9869 2.00000
- 51 -13.9341 2.00000
- 52 -13.8808 2.00000
- 53 -13.8573 2.00000
- 54 -13.8302 2.00000
- 55 -13.7886 2.00000
- 56 -13.7005 2.00000
- 57 -13.6156 2.00000
- 58 -13.5640 2.00000
- 59 -13.5007 2.00000
- 60 -13.4412 2.00000
- 61 -13.3729 2.00000
- 62 -13.2998 2.00000
- 63 -13.1522 2.00000
- 64 -12.2572 2.00000
- 65 -3.0143 2.00000
- 66 -2.8485 2.00000
- 67 -2.7467 2.00000
- 68 -2.6720 2.00000
- 69 -2.5999 2.00000
- 70 -2.5136 2.00000
- 71 -2.4455 2.00000
- 72 -2.4021 2.00000
- 73 -2.3753 2.00000
- 74 -2.3435 2.00000
- 75 -2.2953 2.00000
- 76 -2.2343 2.00000
- 77 -2.1699 2.00000
- 78 -2.1383 2.00000
- 79 -2.1027 2.00000
- 80 -2.0779 2.00000
- 81 -2.0253 2.00000
- 82 -1.9782 2.00000
- 83 -1.9170 2.00000
- 84 -1.9038 2.00000
- 85 -1.8714 2.00000
- 86 -1.8368 2.00000
- 87 -1.7800 2.00000
- 88 -1.7525 2.00000
- 89 -1.7099 2.00000
- 90 -1.6871 2.00000
- 91 -1.6481 2.00000
- 92 -1.6195 2.00000
- 93 -1.6044 2.00000
- 94 -1.5498 2.00000
- 95 -1.5275 2.00000
- 96 -1.5038 2.00000
- 97 -1.4613 2.00000
- 98 -1.4280 2.00000
- 99 -1.4172 2.00000
- 100 -1.3800 2.00000
- 101 -1.3510 2.00000
- 102 -1.3351 2.00000
- 103 -1.3088 2.00000
- 104 -1.2513 2.00000
- 105 -1.2342 2.00000
- 106 -1.2005 2.00000
- 107 -1.1839 2.00000
- 108 -1.1364 2.00000
- 109 -1.1242 2.00000
- 110 -1.0993 2.00000
- 111 -1.0647 2.00000
- 112 -1.0447 2.00000
- 113 -1.0136 2.00000
- 114 -0.9691 2.00000
- 115 -0.9382 2.00000
- 116 -0.9110 2.00000
- 117 -0.8822 2.00000
- 118 -0.8330 2.00000
- 119 -0.7971 2.00000
- 120 -0.7748 2.00000
- 121 -0.7484 2.00000
- 122 -0.7162 2.00000
- 123 -0.7006 2.00000
- 124 -0.6775 2.00000
- 125 -0.6518 2.00000
- 126 -0.5910 2.00000
- 127 -0.5658 2.00000
- 128 -0.5438 2.00000
- 129 -0.5179 2.00000
- 130 -0.4806 2.00000
- 131 -0.4314 2.00000
- 132 -0.4058 2.00000
- 133 -0.3900 2.00000
- 134 -0.3407 2.00000
- 135 -0.3188 2.00000
- 136 -0.2889 2.00000
- 137 -0.2632 2.00000
- 138 -0.2188 2.00000
- 139 -0.1998 2.00000
- 140 -0.1823 2.00000
- 141 -0.1308 2.00000
- 142 -0.0997 2.00000
- 143 -0.0784 2.00000
- 144 -0.0610 2.00000
- 145 -0.0320 2.00000
- 146 -0.0061 2.00000
- 147 0.0295 2.00000
- 148 0.0594 2.00000
- 149 0.1047 2.00000
- 150 0.1159 2.00000
- 151 0.1791 2.00000
- 152 0.1938 2.00000
- 153 0.2226 2.00000
- 154 0.2681 2.00000
- 155 0.2933 2.00000
- 156 0.3056 2.00000
- 157 0.3378 2.00000
- 158 0.3887 2.00000
- 159 0.4110 2.00000
- 160 0.4304 2.00000
- 161 0.4517 2.00000
- 162 0.4828 2.00000
- 163 0.5292 2.00000
- 164 0.5513 2.00000
- 165 0.5919 2.00000
- 166 0.6218 2.00000
- 167 0.6521 2.00000
- 168 0.6882 2.00000
- 169 0.7067 2.00000
- 170 0.7485 2.00000
- 171 0.7526 2.00000
- 172 0.7782 2.00000
- 173 0.8468 2.00000
- 174 0.8568 2.00000
- 175 0.8762 2.00000
- 176 0.9002 2.00000
- 177 0.9095 2.00000
- 178 0.9546 2.00000
- 179 0.9723 2.00000
- 180 1.0125 2.00000
- 181 1.0507 2.00000
- 182 1.0843 2.00000
- 183 1.1189 2.00000
- 184 1.1338 2.00000
- 185 1.1510 2.00000
- 186 1.1787 2.00000
- 187 1.2129 2.00000
- 188 1.2465 2.00000
- 189 1.2736 2.00000
- 190 1.3097 2.00000
- 191 1.3295 2.00000
- 192 1.3673 2.00000
- 193 1.4002 2.00000
- 194 1.4133 2.00000
- 195 1.4520 2.00000
- 196 1.4664 2.00000
- 197 1.4898 2.00000
- 198 1.5078 2.00000
- 199 1.5409 2.00000
- 200 1.5617 2.00000
- 201 1.5961 2.00000
- 202 1.6133 2.00000
- 203 1.6536 2.00000
- 204 1.6545 2.00000
- 205 1.6867 2.00000
- 206 1.7157 2.00000
- 207 1.7292 2.00000
- 208 1.7722 2.00000
- 209 1.7961 2.00000
- 210 1.8135 2.00000
- 211 1.8450 2.00000
- 212 1.8764 2.00000
- 213 1.8971 2.00000
- 214 1.9267 2.00000
- 215 1.9515 2.00000
- 216 1.9856 2.00000
- 217 2.0065 2.00000
- 218 2.0299 2.00000
- 219 2.0650 2.00000
- 220 2.0843 2.00000
- 221 2.1040 2.00000
- 222 2.1478 2.00000
- 223 2.1961 2.00000
- 224 2.2095 2.00000
- 225 2.2442 2.00000
- 226 2.2595 2.00000
- 227 2.2818 2.00000
- 228 2.3157 2.00000
- 229 2.3467 2.00000
- 230 2.3619 2.00000
- 231 2.4070 2.00000
- 232 2.4342 2.00000
- 233 2.4780 2.00000
- 234 2.5233 2.00000
- 235 2.5481 2.00000
- 236 2.5822 2.00000
- 237 2.5916 2.00000
- 238 2.6356 2.00000
- 239 2.6490 2.00000
- 240 2.7102 2.00000
- 241 2.7369 2.00000
- 242 2.7846 2.00000
- 243 2.8370 2.00000
- 244 2.8500 2.00000
- 245 2.9319 2.00000
- 246 2.9902 2.00000
- 247 3.0121 2.00000
- 248 3.0378 2.00000
- 249 3.1478 2.00000
- 250 3.1737 2.00000
- 251 3.2902 2.00000
- 252 3.3753 2.00000
- 253 3.5114 2.00000
- 254 3.6494 2.00000
- 255 3.7907 2.00000
- 256 4.4613 2.00000
- 257 7.1062 0.00000
- 258 7.4930 0.00000
- 259 7.6223 0.00000
- 260 7.6904 0.00000
- 261 7.8027 0.00000
- 262 7.8926 0.00000
- 263 7.9416 0.00000
- 264 8.0540 0.00000
- 265 8.1314 0.00000
- 266 8.1916 0.00000
- 267 8.2324 0.00000
- 268 8.3145 0.00000
- 269 8.3540 0.00000
- 270 8.4117 0.00000
- 271 8.4222 0.00000
- 272 8.5067 0.00000
- 273 8.5703 0.00000
- 274 8.6015 0.00000
- 275 8.6325 0.00000
- 276 8.6701 0.00000
- 277 8.7312 0.00000
- 278 8.7871 0.00000
- 279 8.8321 0.00000
- 280 8.8495 0.00000
- 281 8.9032 0.00000
- 282 8.9514 0.00000
- 283 8.9838 0.00000
- 284 9.0220 0.00000
- 285 9.0495 0.00000
- 286 9.1138 0.00000
- 287 9.1624 0.00000
- 288 9.2000 0.00000
- 289 9.2517 0.00000
- 290 9.2606 0.00000
- 291 9.2915 0.00000
- 292 9.3318 0.00000
- 293 9.3853 0.00000
- 294 9.4298 0.00000
- 295 9.4547 0.00000
- 296 9.5008 0.00000
- 297 9.5554 0.00000
- 298 9.6147 0.00000
- 299 9.6328 0.00000
- 300 9.7282 0.00000
- 301 9.7767 0.00000
- 302 9.7867 0.00000
- 303 9.8527 0.00000
- 304 9.9217 0.00000
- 305 9.9769 0.00000
- 306 9.9809 0.00000
- 307 10.0820 0.00000
- 308 10.1649 0.00000
-
- k-point 3 : -0.2500 0.2500 0.2500
- band No. band energies occupation
- 1 -16.6366 2.00000
- 2 -16.4233 2.00000
- 3 -16.3823 2.00000
- 4 -16.1567 2.00000
- 5 -16.0239 2.00000
- 6 -15.9493 2.00000
- 7 -15.8720 2.00000
- 8 -15.7736 2.00000
- 9 -15.6242 2.00000
- 10 -15.5757 2.00000
- 11 -15.5339 2.00000
- 12 -15.4936 2.00000
- 13 -15.4396 2.00000
- 14 -15.4118 2.00000
- 15 -15.3419 2.00000
- 16 -15.3086 2.00000
- 17 -15.2569 2.00000
- 18 -15.2063 2.00000
- 19 -15.1556 2.00000
- 20 -15.0994 2.00000
- 21 -15.0716 2.00000
- 22 -15.0075 2.00000
- 23 -14.9669 2.00000
- 24 -14.8912 2.00000
- 25 -14.8596 2.00000
- 26 -14.8422 2.00000
- 27 -14.8090 2.00000
- 28 -14.7777 2.00000
- 29 -14.7591 2.00000
- 30 -14.7276 2.00000
- 31 -14.6865 2.00000
- 32 -14.6300 2.00000
- 33 -14.6059 2.00000
- 34 -14.5792 2.00000
- 35 -14.5335 2.00000
- 36 -14.4964 2.00000
- 37 -14.4793 2.00000
- 38 -14.4196 2.00000
- 39 -14.3782 2.00000
- 40 -14.3117 2.00000
- 41 -14.2814 2.00000
- 42 -14.2526 2.00000
- 43 -14.2198 2.00000
- 44 -14.2016 2.00000
- 45 -14.1617 2.00000
- 46 -14.1284 2.00000
- 47 -14.1130 2.00000
- 48 -14.0513 2.00000
- 49 -13.9989 2.00000
- 50 -13.9756 2.00000
- 51 -13.9276 2.00000
- 52 -13.8942 2.00000
- 53 -13.8520 2.00000
- 54 -13.8259 2.00000
- 55 -13.7873 2.00000
- 56 -13.7058 2.00000
- 57 -13.6094 2.00000
- 58 -13.5696 2.00000
- 59 -13.4942 2.00000
- 60 -13.4510 2.00000
- 61 -13.3717 2.00000
- 62 -13.2958 2.00000
- 63 -13.1530 2.00000
- 64 -12.2571 2.00000
- 65 -3.0212 2.00000
- 66 -2.8180 2.00000
- 67 -2.7508 2.00000
- 68 -2.6459 2.00000
- 69 -2.5762 2.00000
- 70 -2.5133 2.00000
- 71 -2.4588 2.00000
- 72 -2.4316 2.00000
- 73 -2.3776 2.00000
- 74 -2.3424 2.00000
- 75 -2.3028 2.00000
- 76 -2.2390 2.00000
- 77 -2.1452 2.00000
- 78 -2.1200 2.00000
- 79 -2.0907 2.00000
- 80 -2.0692 2.00000
- 81 -2.0476 2.00000
- 82 -1.9874 2.00000
- 83 -1.9504 2.00000
- 84 -1.9158 2.00000
- 85 -1.8808 2.00000
- 86 -1.8460 2.00000
- 87 -1.7944 2.00000
- 88 -1.7633 2.00000
- 89 -1.7240 2.00000
- 90 -1.6852 2.00000
- 91 -1.6472 2.00000
- 92 -1.6365 2.00000
- 93 -1.5802 2.00000
- 94 -1.5590 2.00000
- 95 -1.5351 2.00000
- 96 -1.5138 2.00000
- 97 -1.4851 2.00000
- 98 -1.4537 2.00000
- 99 -1.4154 2.00000
- 100 -1.3817 2.00000
- 101 -1.3613 2.00000
- 102 -1.3194 2.00000
- 103 -1.2994 2.00000
- 104 -1.2747 2.00000
- 105 -1.2364 2.00000
- 106 -1.2037 2.00000
- 107 -1.1750 2.00000
- 108 -1.1374 2.00000
- 109 -1.1094 2.00000
- 110 -1.0906 2.00000
- 111 -1.0606 2.00000
- 112 -1.0141 2.00000
- 113 -0.9917 2.00000
- 114 -0.9552 2.00000
- 115 -0.9238 2.00000
- 116 -0.9023 2.00000
- 117 -0.8970 2.00000
- 118 -0.8635 2.00000
- 119 -0.8376 2.00000
- 120 -0.7953 2.00000
- 121 -0.7604 2.00000
- 122 -0.7109 2.00000
- 123 -0.6893 2.00000
- 124 -0.6601 2.00000
- 125 -0.6112 2.00000
- 126 -0.6027 2.00000
- 127 -0.5672 2.00000
- 128 -0.5431 2.00000
- 129 -0.5159 2.00000
- 130 -0.4652 2.00000
- 131 -0.4295 2.00000
- 132 -0.4155 2.00000
- 133 -0.4012 2.00000
- 134 -0.3499 2.00000
- 135 -0.3278 2.00000
- 136 -0.2884 2.00000
- 137 -0.2677 2.00000
- 138 -0.2338 2.00000
- 139 -0.1885 2.00000
- 140 -0.1450 2.00000
- 141 -0.1364 2.00000
- 142 -0.1253 2.00000
- 143 -0.0742 2.00000
- 144 -0.0343 2.00000
- 145 0.0093 2.00000
- 146 0.0380 2.00000
- 147 0.0690 2.00000
- 148 0.0932 2.00000
- 149 0.1088 2.00000
- 150 0.1383 2.00000
- 151 0.1740 2.00000
- 152 0.2057 2.00000
- 153 0.2305 2.00000
- 154 0.2664 2.00000
- 155 0.2957 2.00000
- 156 0.3332 2.00000
- 157 0.3582 2.00000
- 158 0.4088 2.00000
- 159 0.4289 2.00000
- 160 0.4402 2.00000
- 161 0.4740 2.00000
- 162 0.5010 2.00000
- 163 0.5417 2.00000
- 164 0.5550 2.00000
- 165 0.5852 2.00000
- 166 0.6250 2.00000
- 167 0.6630 2.00000
- 168 0.6759 2.00000
- 169 0.7095 2.00000
- 170 0.7426 2.00000
- 171 0.7706 2.00000
- 172 0.7758 2.00000
- 173 0.7966 2.00000
- 174 0.8466 2.00000
- 175 0.8574 2.00000
- 176 0.8795 2.00000
- 177 0.9103 2.00000
- 178 0.9229 2.00000
- 179 0.9462 2.00000
- 180 1.0094 2.00000
- 181 1.0397 2.00000
- 182 1.0598 2.00000
- 183 1.1025 2.00000
- 184 1.1251 2.00000
- 185 1.1430 2.00000
- 186 1.1639 2.00000
- 187 1.2149 2.00000
- 188 1.2290 2.00000
- 189 1.2588 2.00000
- 190 1.2952 2.00000
- 191 1.3216 2.00000
- 192 1.3527 2.00000
- 193 1.3845 2.00000
- 194 1.4237 2.00000
- 195 1.4316 2.00000
- 196 1.4703 2.00000
- 197 1.4865 2.00000
- 198 1.5102 2.00000
- 199 1.5278 2.00000
- 200 1.5622 2.00000
- 201 1.5744 2.00000
- 202 1.5930 2.00000
- 203 1.6241 2.00000
- 204 1.6503 2.00000
- 205 1.6840 2.00000
- 206 1.7099 2.00000
- 207 1.7349 2.00000
- 208 1.7621 2.00000
- 209 1.8069 2.00000
- 210 1.8224 2.00000
- 211 1.8379 2.00000
- 212 1.8638 2.00000
- 213 1.8849 2.00000
- 214 1.9157 2.00000
- 215 1.9681 2.00000
- 216 1.9738 2.00000
- 217 2.0129 2.00000
- 218 2.0473 2.00000
- 219 2.0788 2.00000
- 220 2.0888 2.00000
- 221 2.1267 2.00000
- 222 2.1587 2.00000
- 223 2.1929 2.00000
- 224 2.2147 2.00000
- 225 2.2397 2.00000
- 226 2.2615 2.00000
- 227 2.2917 2.00000
- 228 2.3292 2.00000
- 229 2.3547 2.00000
- 230 2.3901 2.00000
- 231 2.4111 2.00000
- 232 2.4492 2.00000
- 233 2.4702 2.00000
- 234 2.5040 2.00000
- 235 2.5539 2.00000
- 236 2.5751 2.00000
- 237 2.6030 2.00000
- 238 2.6238 2.00000
- 239 2.6489 2.00000
- 240 2.6982 2.00000
- 241 2.7461 2.00000
- 242 2.7727 2.00000
- 243 2.8430 2.00000
- 244 2.8637 2.00000
- 245 2.9389 2.00000
- 246 2.9722 2.00000
- 247 3.0190 2.00000
- 248 3.0971 2.00000
- 249 3.1296 2.00000
- 250 3.1686 2.00000
- 251 3.2817 2.00000
- 252 3.3794 2.00000
- 253 3.5156 2.00000
- 254 3.6458 2.00000
- 255 3.7752 2.00000
- 256 4.4556 2.00000
- 257 7.1209 0.00000
- 258 7.4811 0.00000
- 259 7.6411 0.00000
- 260 7.7069 0.00000
- 261 7.7680 0.00000
- 262 7.9003 0.00000
- 263 7.9403 0.00000
- 264 8.0257 0.00000
- 265 8.1035 0.00000
- 266 8.2106 0.00000
- 267 8.2525 0.00000
- 268 8.2881 0.00000
- 269 8.3420 0.00000
- 270 8.4040 0.00000
- 271 8.4454 0.00000
- 272 8.4770 0.00000
- 273 8.5751 0.00000
- 274 8.6060 0.00000
- 275 8.6425 0.00000
- 276 8.6904 0.00000
- 277 8.7300 0.00000
- 278 8.7918 0.00000
- 279 8.8427 0.00000
- 280 8.8543 0.00000
- 281 8.8900 0.00000
- 282 8.9379 0.00000
- 283 8.9818 0.00000
- 284 9.0109 0.00000
- 285 9.0472 0.00000
- 286 9.0978 0.00000
- 287 9.1208 0.00000
- 288 9.1765 0.00000
- 289 9.2568 0.00000
- 290 9.2771 0.00000
- 291 9.3493 0.00000
- 292 9.3659 0.00000
- 293 9.4247 0.00000
- 294 9.4436 0.00000
- 295 9.4828 0.00000
- 296 9.5453 0.00000
- 297 9.5732 0.00000
- 298 9.6346 0.00000
- 299 9.6520 0.00000
- 300 9.6994 0.00000
- 301 9.7819 0.00000
- 302 9.8279 0.00000
- 303 9.8880 0.00000
- 304 9.9126 0.00000
- 305 9.9901 0.00000
- 306 10.0432 0.00000
- 307 10.1173 0.00000
- 308 10.1733 0.00000
-
- k-point 4 : 0.2500 -0.2500 0.2500
- band No. band energies occupation
- 1 -16.6284 2.00000
- 2 -16.4602 2.00000
- 3 -16.3484 2.00000
- 4 -16.1615 2.00000
- 5 -16.0337 2.00000
- 6 -15.9334 2.00000
- 7 -15.8815 2.00000
- 8 -15.7684 2.00000
- 9 -15.6167 2.00000
- 10 -15.5756 2.00000
- 11 -15.5534 2.00000
- 12 -15.4823 2.00000
- 13 -15.4365 2.00000
- 14 -15.4151 2.00000
- 15 -15.3357 2.00000
- 16 -15.3256 2.00000
- 17 -15.2481 2.00000
- 18 -15.2121 2.00000
- 19 -15.1512 2.00000
- 20 -15.0916 2.00000
- 21 -15.0514 2.00000
- 22 -15.0258 2.00000
- 23 -14.9856 2.00000
- 24 -14.9159 2.00000
- 25 -14.8539 2.00000
- 26 -14.8272 2.00000
- 27 -14.8079 2.00000
- 28 -14.7758 2.00000
- 29 -14.7450 2.00000
- 30 -14.7100 2.00000
- 31 -14.6952 2.00000
- 32 -14.6469 2.00000
- 33 -14.6207 2.00000
- 34 -14.5589 2.00000
- 35 -14.5229 2.00000
- 36 -14.5100 2.00000
- 37 -14.4668 2.00000
- 38 -14.4135 2.00000
- 39 -14.3689 2.00000
- 40 -14.3289 2.00000
- 41 -14.2813 2.00000
- 42 -14.2529 2.00000
- 43 -14.2261 2.00000
- 44 -14.2056 2.00000
- 45 -14.1565 2.00000
- 46 -14.1253 2.00000
- 47 -14.1102 2.00000
- 48 -14.0622 2.00000
- 49 -14.0009 2.00000
- 50 -13.9789 2.00000
- 51 -13.9216 2.00000
- 52 -13.8793 2.00000
- 53 -13.8619 2.00000
- 54 -13.8301 2.00000
- 55 -13.7880 2.00000
- 56 -13.7039 2.00000
- 57 -13.6133 2.00000
- 58 -13.5623 2.00000
- 59 -13.4915 2.00000
- 60 -13.4533 2.00000
- 61 -13.3782 2.00000
- 62 -13.2924 2.00000
- 63 -13.1532 2.00000
- 64 -12.2571 2.00000
- 65 -2.9926 2.00000
- 66 -2.8356 2.00000
- 67 -2.7345 2.00000
- 68 -2.6760 2.00000
- 69 -2.6112 2.00000
- 70 -2.5313 2.00000
- 71 -2.4543 2.00000
- 72 -2.4194 2.00000
- 73 -2.3771 2.00000
- 74 -2.3322 2.00000
- 75 -2.2943 2.00000
- 76 -2.2459 2.00000
- 77 -2.1615 2.00000
- 78 -2.1412 2.00000
- 79 -2.0986 2.00000
- 80 -2.0600 2.00000
- 81 -2.0337 2.00000
- 82 -1.9891 2.00000
- 83 -1.9409 2.00000
- 84 -1.8920 2.00000
- 85 -1.8624 2.00000
- 86 -1.8152 2.00000
- 87 -1.7968 2.00000
- 88 -1.7301 2.00000
- 89 -1.7004 2.00000
- 90 -1.6876 2.00000
- 91 -1.6588 2.00000
- 92 -1.6410 2.00000
- 93 -1.5971 2.00000
- 94 -1.5649 2.00000
- 95 -1.5498 2.00000
- 96 -1.4961 2.00000
- 97 -1.4708 2.00000
- 98 -1.4259 2.00000
- 99 -1.4059 2.00000
- 100 -1.3945 2.00000
- 101 -1.3727 2.00000
- 102 -1.3157 2.00000
- 103 -1.2939 2.00000
- 104 -1.2716 2.00000
- 105 -1.2296 2.00000
- 106 -1.2106 2.00000
- 107 -1.1970 2.00000
- 108 -1.1654 2.00000
- 109 -1.1185 2.00000
- 110 -1.0931 2.00000
- 111 -1.0653 2.00000
- 112 -1.0494 2.00000
- 113 -1.0011 2.00000
- 114 -0.9726 2.00000
- 115 -0.9653 2.00000
- 116 -0.9360 2.00000
- 117 -0.8901 2.00000
- 118 -0.8445 2.00000
- 119 -0.8266 2.00000
- 120 -0.7875 2.00000
- 121 -0.7571 2.00000
- 122 -0.7226 2.00000
- 123 -0.7023 2.00000
- 124 -0.6659 2.00000
- 125 -0.6341 2.00000
- 126 -0.5896 2.00000
- 127 -0.5466 2.00000
- 128 -0.5172 2.00000
- 129 -0.4917 2.00000
- 130 -0.4497 2.00000
- 131 -0.4338 2.00000
- 132 -0.4063 2.00000
- 133 -0.3559 2.00000
- 134 -0.3427 2.00000
- 135 -0.3015 2.00000
- 136 -0.2778 2.00000
- 137 -0.2481 2.00000
- 138 -0.2131 2.00000
- 139 -0.1761 2.00000
- 140 -0.1670 2.00000
- 141 -0.1257 2.00000
- 142 -0.1028 2.00000
- 143 -0.0838 2.00000
- 144 -0.0348 2.00000
- 145 -0.0327 2.00000
- 146 0.0026 2.00000
- 147 0.0524 2.00000
- 148 0.0836 2.00000
- 149 0.0936 2.00000
- 150 0.1374 2.00000
- 151 0.1610 2.00000
- 152 0.2034 2.00000
- 153 0.2336 2.00000
- 154 0.2708 2.00000
- 155 0.3001 2.00000
- 156 0.3294 2.00000
- 157 0.3674 2.00000
- 158 0.4103 2.00000
- 159 0.4227 2.00000
- 160 0.4610 2.00000
- 161 0.4711 2.00000
- 162 0.4901 2.00000
- 163 0.5049 2.00000
- 164 0.5651 2.00000
- 165 0.5916 2.00000
- 166 0.6100 2.00000
- 167 0.6547 2.00000
- 168 0.6805 2.00000
- 169 0.7112 2.00000
- 170 0.7229 2.00000
- 171 0.7547 2.00000
- 172 0.7751 2.00000
- 173 0.8128 2.00000
- 174 0.8444 2.00000
- 175 0.8640 2.00000
- 176 0.8775 2.00000
- 177 0.9098 2.00000
- 178 0.9643 2.00000
- 179 0.9802 2.00000
- 180 1.0131 2.00000
- 181 1.0252 2.00000
- 182 1.0603 2.00000
- 183 1.0870 2.00000
- 184 1.1276 2.00000
- 185 1.1419 2.00000
- 186 1.1644 2.00000
- 187 1.1950 2.00000
- 188 1.2194 2.00000
- 189 1.2468 2.00000
- 190 1.2718 2.00000
- 191 1.3144 2.00000
- 192 1.3337 2.00000
- 193 1.3801 2.00000
- 194 1.3950 2.00000
- 195 1.3997 2.00000
- 196 1.4322 2.00000
- 197 1.4605 2.00000
- 198 1.5054 2.00000
- 199 1.5250 2.00000
- 200 1.5545 2.00000
- 201 1.6092 2.00000
- 202 1.6327 2.00000
- 203 1.6542 2.00000
- 204 1.6805 2.00000
- 205 1.7079 2.00000
- 206 1.7228 2.00000
- 207 1.7578 2.00000
- 208 1.7828 2.00000
- 209 1.8103 2.00000
- 210 1.8350 2.00000
- 211 1.8624 2.00000
- 212 1.8915 2.00000
- 213 1.9235 2.00000
- 214 1.9319 2.00000
- 215 1.9506 2.00000
- 216 1.9773 2.00000
- 217 2.0144 2.00000
- 218 2.0307 2.00000
- 219 2.0731 2.00000
- 220 2.1125 2.00000
- 221 2.1308 2.00000
- 222 2.1507 2.00000
- 223 2.1795 2.00000
- 224 2.2083 2.00000
- 225 2.2468 2.00000
- 226 2.2636 2.00000
- 227 2.2938 2.00000
- 228 2.3114 2.00000
- 229 2.3458 2.00000
- 230 2.3556 2.00000
- 231 2.4104 2.00000
- 232 2.4469 2.00000
- 233 2.4788 2.00000
- 234 2.5118 2.00000
- 235 2.5185 2.00000
- 236 2.5633 2.00000
- 237 2.6112 2.00000
- 238 2.6282 2.00000
- 239 2.6589 2.00000
- 240 2.6987 2.00000
- 241 2.7592 2.00000
- 242 2.7924 2.00000
- 243 2.8305 2.00000
- 244 2.8599 2.00000
- 245 2.9156 2.00000
- 246 2.9733 2.00000
- 247 3.0243 2.00000
- 248 3.0932 2.00000
- 249 3.1141 2.00000
- 250 3.1765 2.00000
- 251 3.2761 2.00000
- 252 3.3664 2.00000
- 253 3.5239 2.00000
- 254 3.6475 2.00000
- 255 3.7846 2.00000
- 256 4.4562 2.00000
- 257 7.1051 0.00000
- 258 7.5226 0.00000
- 259 7.6499 0.00000
- 260 7.6743 0.00000
- 261 7.8266 0.00000
- 262 7.8693 0.00000
- 263 7.9419 0.00000
- 264 8.0153 0.00000
- 265 8.1006 0.00000
- 266 8.1590 0.00000
- 267 8.2224 0.00000
- 268 8.2930 0.00000
- 269 8.3506 0.00000
- 270 8.3964 0.00000
- 271 8.4680 0.00000
- 272 8.5020 0.00000
- 273 8.5682 0.00000
- 274 8.5998 0.00000
- 275 8.6500 0.00000
- 276 8.6993 0.00000
- 277 8.7601 0.00000
- 278 8.8103 0.00000
- 279 8.8263 0.00000
- 280 8.8581 0.00000
- 281 8.8737 0.00000
- 282 8.9461 0.00000
- 283 8.9948 0.00000
- 284 9.0197 0.00000
- 285 9.0518 0.00000
- 286 9.0902 0.00000
- 287 9.1643 0.00000
- 288 9.1707 0.00000
- 289 9.2325 0.00000
- 290 9.2678 0.00000
- 291 9.3096 0.00000
- 292 9.3643 0.00000
- 293 9.3974 0.00000
- 294 9.4378 0.00000
- 295 9.4822 0.00000
- 296 9.5082 0.00000
- 297 9.5678 0.00000
- 298 9.6049 0.00000
- 299 9.6587 0.00000
- 300 9.6998 0.00000
- 301 9.7428 0.00000
- 302 9.7861 0.00000
- 303 9.8564 0.00000
- 304 9.9126 0.00000
- 305 9.9353 0.00000
- 306 10.0396 0.00000
- 307 10.1395 0.00000
- 308 10.1961 0.00000
-
-
---------------------------------------------------------------------------------------------------------
-
-
- soft charge-density along one line, spin component 1
- 0 1 2 3 4 5 6 7 8 9
- total charge-density along one line
-
- pseudopotential strength for first ion, spin component: 1
- -5.594 0.000 -0.002 -0.003 -0.005 -6.995 0.000 -0.003
- 0.000 -5.605 0.004 0.009 -0.005 0.000 -7.008 0.005
- -0.002 0.004 -5.598 -0.006 -0.004 -0.003 0.005 -6.999
- -0.003 0.009 -0.006 -5.593 -0.002 -0.004 0.011 -0.007
- -0.005 -0.005 -0.004 -0.002 -5.579 -0.007 -0.006 -0.005
- -6.995 0.000 -0.003 -0.004 -0.007 -8.727 0.000 -0.004
- 0.000 -7.008 0.005 0.011 -0.006 0.000 -8.745 0.007
- -0.003 0.005 -6.999 -0.007 -0.005 -0.004 0.007 -8.733
- -0.004 0.011 -0.007 -6.993 -0.003 -0.005 0.015 -0.010
- -0.007 -0.006 -0.005 -0.003 -6.974 -0.009 -0.008 -0.006
- -0.001 0.003 0.005 0.005 -0.002 -0.002 0.004 0.006
- -0.002 0.005 0.008 0.008 -0.003 -0.002 0.006 0.010
- -0.096 0.063 0.008 -0.028 -0.009 -0.120 0.078 0.009
- -0.028 0.075 0.010 -0.052 -0.017 -0.034 0.093 0.014
- 0.052 -0.028 0.065 0.029 -0.068 0.065 -0.034 0.081
- 0.131 -0.083 -0.009 0.037 0.014 0.163 -0.102 -0.010
- 0.037 -0.103 -0.011 0.072 0.023 0.045 -0.127 -0.015
- -0.073 0.037 -0.088 -0.038 0.094 -0.091 0.045 -0.110
- total augmentation occupancy for first ion, spin component: 1
- 15.934 -0.866 -2.756 3.318 3.298 -10.481 0.557 1.873 -2.231 -2.210 0.698 -0.237 0.582 0.488 -0.185 -0.016
- -0.866 11.613 -0.479 -1.080 0.925 0.555 -7.520 0.291 0.699 -0.622 -0.097 0.295 -0.626 -0.649 0.506 -0.004
- -2.756 -0.479 8.337 2.239 -1.414 1.871 0.292 -5.343 -1.472 0.978 -0.167 -0.159 -0.397 0.009 -0.509 -0.001
- 3.318 -1.080 2.239 11.394 -0.912 -2.236 0.704 -1.471 -7.408 0.582 -0.012 -0.057 0.499 -0.097 -0.081 -0.009
- 3.298 0.925 -1.414 -0.912 6.943 -2.213 -0.622 0.979 0.578 -4.420 0.241 0.039 -0.174 0.261 0.194 -0.008
--10.481 0.555 1.871 -2.236 -2.213 6.942 -0.364 -1.277 1.515 1.494 -0.422 0.115 -0.369 -0.320 0.105 0.009
- 0.557 -7.520 0.292 0.704 -0.622 -0.364 4.907 -0.183 -0.466 0.421 0.035 -0.182 0.408 0.420 -0.328 0.004
- 1.873 0.291 -5.343 -1.471 0.979 -1.277 -0.183 3.447 0.976 -0.677 0.120 0.101 0.265 0.005 0.331 0.001
- -2.231 0.699 -1.472 -7.408 0.578 1.515 -0.466 0.976 4.848 -0.373 0.026 0.021 -0.326 0.078 0.049 0.004
- -2.210 -0.622 0.978 0.582 -4.420 1.494 0.421 -0.677 -0.373 2.828 -0.161 -0.031 0.115 -0.177 -0.120 0.006
- 0.698 -0.097 -0.167 -0.012 0.241 -0.422 0.035 0.120 0.026 -0.161 0.912 -0.713 0.098 0.051 -0.217 -0.004
- -0.237 0.295 -0.159 -0.057 0.039 0.115 -0.182 0.101 0.021 -0.031 -0.713 0.948 -0.090 -0.077 0.199 0.004
- 0.582 -0.626 -0.397 0.499 -0.174 -0.369 0.408 0.265 -0.326 0.115 0.098 -0.090 0.489 0.028 0.045 -0.003
- 0.488 -0.649 0.009 -0.097 0.261 -0.320 0.420 0.005 0.078 -0.177 0.051 -0.077 0.028 0.454 -0.002 -0.002
- -0.185 0.506 -0.509 -0.081 0.194 0.105 -0.328 0.331 0.049 -0.120 -0.217 0.199 0.045 -0.002 0.560 -0.002
- -0.016 -0.004 -0.001 -0.009 -0.008 0.009 0.004 0.001 0.004 0.006 -0.004 0.004 -0.003 -0.002 -0.002 0.000
- -0.007 -0.012 0.008 -0.009 0.005 0.003 0.009 -0.005 0.006 -0.004 -0.006 0.007 -0.002 0.002 0.001 0.000
- -0.016 -0.010 0.013 0.006 -0.003 0.011 0.005 -0.008 -0.003 0.002 0.010 -0.013 -0.002 0.000 -0.008 0.000
-
-
------------------------- aborting loop because EDIFF is reached ----------------------------------------
-
-
- CHARGE: cpu time 0.6435: real time 0.6488
- FORLOC: cpu time 0.1071: real time 0.1078
- FORNL : cpu time 3.7623: real time 3.7927
- STRESS: cpu time 31.2011: real time 32.2343
- FORCOR: cpu time 0.5877: real time 0.5907
- FORHAR: cpu time 0.1382: real time 0.1391
- MIXING: cpu time 0.0087: real time 0.0087
- OFIELD: cpu time 0.0001: real time 0.0001
-
- FORCE on cell =-STRESS in cart. coord. units (eV):
- Direction XX YY ZZ XY YZ ZX
- --------------------------------------------------------------------------------------
- Alpha Z 1957.98899 1957.98899 1957.98899
- Ewald -8131.06758 -8340.66890 -8187.06405 -15.13792 76.10245 619.05304
- Hartree 3066.92792 2881.47983 3051.80686 -57.80857 -23.82384 217.28566
- E(xc) -2637.29924 -2640.31228 -2629.67582 -2.18954 -4.33973 -6.78325
- Local -3083.78372 -2705.19385 -3027.80054 81.38899 -43.47797 -827.51408
- n-local -1248.45227 -1243.81408 -1290.89141 8.63739 17.23415 18.74128
- augment 492.45600 493.56592 498.46065 -0.78577 -1.26925 -0.53580
- Kinetic 9640.83248 9651.95931 9687.63857 -13.51336 -10.99434 -1.56088
- Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
- -------------------------------------------------------------------------------------
- Total 57.60259 55.00493 60.46324 0.59121 9.43148 18.68597
- in kB 85.59459 81.73460 89.84537 0.87851 14.01471 27.76643
- external pressure = 85.72 kB Pullay stress = 0.00 kB
-
-
- VOLUME and BASIS-vectors are now :
- -----------------------------------------------------------------------------
- energy-cutoff : 500.00
- volume of cell : 1078.22
- direct lattice vectors reciprocal lattice vectors
- 10.129786000 0.000000000 0.000000000 0.098718769 0.000000000 0.016470596
- 1.730355000 0.000000000-10.371119000 0.000000000 0.000000000 -0.096421611
- 0.000000000 10.263143000 0.000000000 0.000000000 0.097436039 0.000000000
-
- length of vectors
- 10.129786000 10.514477530 10.263143000 0.100083344 0.096421611 0.097436039
-
-
- FORCES acting on ions
- electron-ion (+dipol) ewald-force non-local-force convergence-correction
- -----------------------------------------------------------------------------------------------
- -.598E+01 -.157E+02 -.136E+02 0.685E+01 0.149E+02 0.136E+02 -.241E+01 0.694E+00 0.148E+01 0.329E-02 -.248E-02 0.333E-02
- -.683E+01 0.184E+01 -.807E+01 0.729E+01 -.820E+00 0.893E+01 -.213E+01 0.710E+00 0.123E+01 0.288E-02 0.468E-03 0.146E-02
- -.139E+02 -.803E+01 -.262E+01 0.162E+02 0.110E+02 0.459E+01 -.700E+00 0.479E+01 0.288E+01 0.150E-02 0.210E-02 0.391E-03
- -.924E+00 0.183E+02 -.176E+02 0.897E+00 -.163E+02 0.156E+02 -.191E+01 -.974E+00 0.299E+01 0.331E-03 0.319E-02 -.223E-02
- 0.126E+02 -.883E+01 0.275E+02 -.113E+02 0.901E+01 -.264E+02 -.150E+01 0.292E+01 -.595E+00 0.387E-02 -.251E-02 0.330E-02
- -.135E+02 0.355E+02 0.461E+02 0.142E+02 -.362E+02 -.422E+02 -.112E+01 -.409E+01 -.158E+01 0.276E-02 -.181E-02 0.249E-02
- 0.278E+02 0.161E+02 0.186E+02 -.233E+02 -.157E+02 -.171E+02 -.238E+01 -.250E+01 -.196E+01 0.992E-02 0.429E-02 0.311E-02
- 0.158E+02 -.317E+02 0.646E+01 -.167E+02 0.312E+02 -.585E+01 -.217E+01 0.110E+01 -.173E+00 -.345E-04 -.264E-02 0.227E-02
- -.289E+02 0.193E+01 -.201E+02 0.278E+02 0.225E+00 0.178E+02 0.472E+01 -.533E+00 0.122E+01 -.280E-02 0.106E-01 -.531E-02
- -.911E+00 0.202E+02 -.416E+02 0.391E+00 -.194E+02 0.393E+02 0.175E+01 -.299E+01 0.304E+01 -.171E-02 0.675E-03 -.143E-02
- 0.372E+02 -.368E+02 0.302E+02 -.356E+02 0.385E+02 -.306E+02 -.490E+01 0.531E+01 -.435E+01 0.461E-02 0.204E-02 -.124E-02
- 0.151E+02 -.871E+01 -.161E+01 -.141E+02 0.982E+01 0.217E+01 -.143E+01 0.204E+01 0.438E+00 -.111E-02 0.304E-02 0.257E-03
- 0.167E+02 -.614E+00 -.158E+02 -.152E+02 -.135E+00 0.130E+02 -.190E+01 -.828E+00 0.116E+01 0.162E-02 -.216E-02 -.141E-02
- 0.387E+01 0.192E+02 -.483E+01 -.477E+01 -.207E+02 0.733E+01 -.668E+00 -.301E+01 0.297E+01 -.400E-02 -.790E-02 0.932E-02
- 0.798E+01 0.334E+00 0.117E+01 -.964E+01 0.552E+00 -.252E+01 -.297E+01 -.347E+00 0.133E+00 -.562E-02 0.609E-02 -.864E-03
- 0.210E+02 0.109E+02 0.432E+02 -.221E+02 -.102E+02 -.429E+02 -.424E+01 -.457E+00 -.401E+01 -.368E-02 0.228E-02 -.213E-02
- -.134E+02 0.671E+01 -.231E+02 0.105E+02 -.844E+01 0.229E+02 0.273E+01 -.148E+01 0.863E+00 -.381E-02 -.690E-02 -.422E-03
- 0.537E+01 0.163E+02 -.244E+02 -.474E+01 -.162E+02 0.230E+02 0.195E+01 -.137E+01 0.249E+01 0.137E-02 -.128E-02 -.471E-02
- 0.582E+01 0.960E+01 0.313E+01 -.718E+01 -.908E+01 -.129E+01 -.216E+01 0.115E+00 0.918E+00 -.230E-02 0.174E-02 0.145E-02
- 0.154E+01 0.343E+02 -.759E+00 -.216E+01 -.330E+02 -.136E+01 0.113E+01 -.351E+01 -.941E+00 -.140E-02 -.749E-03 -.344E-02
- -.208E+02 0.208E+01 -.890E+01 0.185E+02 0.140E+00 0.901E+01 0.393E+01 -.380E+00 0.277E+01 -.463E-02 0.443E-02 0.829E-03
- -.215E+02 0.141E+02 0.381E+02 0.225E+02 -.156E+02 -.365E+02 0.253E+01 -.464E+00 -.317E+01 0.222E-02 -.349E-02 0.372E-02
- 0.196E+02 0.292E+02 -.134E+02 -.186E+02 -.281E+02 0.124E+02 -.870E+00 -.175E+01 0.190E+00 0.216E-02 -.827E-03 -.198E-02
- -.113E+02 0.198E+02 -.234E+02 0.111E+02 -.185E+02 0.221E+02 0.310E+01 -.192E+01 0.137E+01 -.179E-02 0.377E-03 -.173E-02
- -.323E+02 0.720E+01 -.199E+02 0.302E+02 -.601E+01 0.194E+02 0.313E+01 0.743E+00 0.356E+01 -.322E-02 -.215E-02 0.751E-03
- 0.113E+02 0.896E+01 -.258E+02 -.124E+02 -.949E+01 0.250E+02 0.127E+01 -.152E+01 0.232E+01 -.122E-02 -.977E-03 -.222E-03
- -.876E+01 -.314E+01 -.392E+01 0.894E+01 0.113E+01 0.192E+01 0.237E+01 -.320E+01 -.374E+00 -.270E-03 -.275E-02 -.327E-02
- -.338E+02 -.663E+02 0.773E+01 0.350E+02 0.661E+02 -.784E+01 0.759E+01 0.611E+01 -.321E+00 0.981E-03 0.236E-02 0.164E-02
- 0.131E+02 -.664E+01 -.652E+02 -.114E+02 0.543E+01 0.653E+02 0.268E+00 -.250E+00 0.588E+01 0.122E-02 -.209E-02 0.145E-02
- 0.241E+02 0.839E+01 -.184E+02 -.243E+02 -.886E+01 0.168E+02 -.229E+00 0.514E+00 0.100E+01 -.102E-02 -.588E-03 -.371E-03
- -.147E+02 -.404E+01 0.207E+02 0.157E+02 0.396E+01 -.218E+02 0.965E+00 0.151E+01 -.246E+01 0.494E-02 -.849E-04 -.381E-02
- 0.115E+02 0.218E+02 -.262E+02 -.123E+02 -.202E+02 0.239E+02 0.503E-01 -.629E+00 0.675E-01 -.336E-02 0.265E-02 -.416E-02
- -.428E+02 -.116E+01 -.160E+02 0.461E+02 0.509E+01 0.264E+02 -.214E+01 -.465E+01 -.916E+01 0.180E-02 -.834E-03 -.441E-02
- -.254E+02 -.320E+01 -.466E+01 0.366E+02 0.556E+01 0.839E+01 -.108E+02 -.702E+00 -.569E+01 0.133E-01 0.657E-03 0.139E-01
- -.616E+02 -.149E+02 -.199E+02 0.720E+02 0.138E+02 0.217E+02 -.895E+01 0.341E+00 -.203E+01 0.531E-02 -.256E-02 0.554E-03
- 0.139E+02 -.177E+02 0.487E+02 -.142E+02 0.742E+01 -.474E+02 -.178E+01 0.123E+02 -.447E+01 -.462E-02 -.102E-01 0.453E-02
- -.846E+02 -.579E+02 -.251E+02 0.983E+02 0.597E+02 0.278E+02 -.983E+01 0.152E+01 -.292E+01 0.341E-02 -.289E-03 0.635E-02
- -.233E+02 -.336E+01 -.225E+02 0.202E+02 0.872E+01 0.305E+02 0.413E+01 -.582E+01 -.893E+01 0.102E-02 0.177E-02 0.702E-02
- -.121E+02 -.124E+02 -.574E+02 0.106E+02 0.123E+02 0.511E+02 0.270E+01 -.395E+00 0.782E+01 0.729E-02 -.919E-02 -.461E-02
- -.238E+02 0.241E+02 0.152E+02 0.292E+02 -.209E+02 -.190E+02 -.642E+01 -.396E+01 0.348E+01 0.724E-02 -.326E-03 -.103E-02
- -.116E+02 -.196E+02 -.149E+02 0.200E+02 0.210E+02 0.127E+02 -.950E+01 0.355E+00 0.367E+01 0.940E-02 -.765E-03 -.500E-02
- -.158E+02 -.880E+01 -.208E+02 0.160E+02 0.127E+02 0.168E+02 0.117E+01 -.522E+01 0.501E+01 0.768E-05 0.270E-02 -.547E-02
- 0.212E+02 -.339E+02 -.531E+02 -.213E+02 0.427E+02 0.576E+02 -.340E+01 -.685E+01 -.281E+01 0.567E-02 0.162E-01 -.392E-02
- -.154E+02 -.347E+02 -.142E+01 0.155E+02 0.337E+02 -.248E+01 0.506E+00 0.257E+01 0.454E+01 0.206E-02 0.348E-02 -.153E-02
- -.105E+02 -.119E+02 -.168E+01 0.115E+02 0.629E+01 -.369E+01 -.206E+01 0.379E+01 0.374E+01 0.766E-03 -.368E-02 -.202E-02
- 0.140E+02 -.328E+02 -.289E+02 -.981E+01 0.271E+02 0.319E+02 -.539E+01 0.797E+01 -.479E+01 0.693E-02 -.725E-02 -.475E-03
- 0.134E+02 -.108E+01 0.294E+02 -.121E+02 0.885E+01 -.345E+02 -.252E+01 -.799E+01 0.533E+01 -.301E-02 0.596E-02 -.413E-02
- -.343E+02 0.342E+02 -.864E+00 0.496E+02 -.377E+02 0.153E+01 -.144E+02 0.119E+01 -.245E+01 0.876E-02 0.805E-03 -.654E-03
- -.419E+02 -.758E+01 -.434E+01 0.453E+02 0.778E+01 0.641E+00 -.166E+01 -.291E+00 0.453E+01 0.226E-02 0.986E-02 0.963E-03
- 0.173E+02 0.162E+02 -.439E+02 -.873E+01 -.218E+02 0.574E+02 -.935E+01 0.323E+01 -.912E+01 0.105E-01 -.480E-02 0.777E-02
- 0.119E+01 0.409E+01 -.153E+02 0.666E-01 -.246E+00 0.811E+01 -.157E+00 -.629E+01 0.621E+01 0.523E-02 0.140E-02 -.455E-02
- -.254E+02 0.902E+01 -.780E+01 0.230E+02 -.146E+02 0.157E+02 0.518E+01 0.487E+01 -.781E+01 0.103E-02 -.640E-02 0.656E-02
- -.201E+00 -.203E+02 0.904E+01 -.668E+01 0.183E+02 -.274E+01 0.883E+01 0.444E+01 -.744E+01 -.807E-02 -.137E-02 0.128E-01
- -.645E+01 0.169E+01 0.113E+02 0.115E+01 0.401E+01 -.921E+01 0.804E+01 -.726E+01 -.322E+01 -.130E-01 0.117E-01 -.944E-03
- -.277E+02 0.196E+02 0.439E+02 0.364E+02 -.196E+02 -.494E+02 -.934E+01 -.149E+01 0.221E+01 0.557E-02 -.217E-02 0.335E-02
- 0.488E+01 0.467E+01 -.532E+01 -.639E+01 -.388E+01 0.634E+01 0.944E+00 -.652E+00 -.199E+01 -.163E-02 0.166E-03 0.332E-02
- -.257E+02 0.643E+02 0.403E+01 0.280E+02 -.661E+02 -.515E+01 0.150E+01 -.163E+01 0.228E+01 -.742E-03 -.604E-02 0.972E-02
- 0.563E+01 -.825E+01 -.404E+02 -.983E+01 0.743E+01 0.469E+02 0.473E+01 0.200E+01 -.575E+01 -.329E-02 0.229E-02 0.572E-02
- -.178E+01 0.161E+02 -.256E+01 0.210E+01 -.202E+02 0.327E+01 -.884E+00 0.792E+01 -.182E+01 -.597E-02 -.115E-01 0.402E-02
- 0.334E+02 0.490E+01 -.112E+02 -.368E+02 -.493E+01 0.106E+02 0.406E+01 0.937E+00 0.257E+01 -.718E-02 0.681E-02 -.116E-01
- 0.303E+02 -.205E+02 0.471E+01 -.367E+02 0.182E+02 -.105E+02 0.668E+01 0.246E+01 0.619E+01 -.295E-02 0.102E-02 -.274E-02
- 0.195E+02 0.108E+02 0.691E+01 -.149E+02 -.111E+02 -.142E+02 -.644E+01 -.552E+00 0.675E+01 0.525E-02 -.310E-02 -.864E-02
- -.186E+01 0.132E+02 -.561E+02 0.242E+01 -.894E+01 0.640E+02 0.203E+01 -.416E+01 -.422E+01 0.316E-02 0.100E-01 -.128E-04
- 0.126E+02 0.228E+02 0.299E+02 -.323E+01 -.153E+02 -.351E+02 -.107E+02 -.986E+01 0.513E+01 0.308E-02 0.506E-02 -.108E-02
- 0.246E+02 0.132E+02 0.128E+02 -.283E+02 -.201E+02 -.249E+02 0.273E+01 0.739E+01 0.131E+02 -.468E-03 -.654E-02 -.171E-01
- 0.118E+02 -.169E+02 0.123E+02 -.182E+02 0.187E+02 -.989E+01 0.468E+01 -.141E+01 -.365E+01 -.413E-02 0.627E-02 -.486E-03
- -.512E+01 0.154E+02 -.305E+02 0.627E+01 -.163E+02 0.294E+02 -.933E+00 0.217E+01 0.246E+01 0.144E-02 -.282E-02 -.259E-02
- -.267E+02 -.211E+02 0.360E+02 0.266E+02 0.246E+02 -.431E+02 0.267E+01 -.106E+01 0.677E+01 -.214E-02 -.141E-02 -.134E-02
- 0.132E+02 -.183E+01 0.146E+02 -.162E+02 0.600E+01 -.702E+01 0.351E+01 -.345E+01 -.564E+01 -.294E-02 -.367E-02 -.907E-03
- 0.473E+02 -.142E+02 0.161E+02 -.546E+02 0.260E+02 -.160E+02 0.202E+01 -.102E+02 0.925E+00 -.123E-03 -.303E-02 0.553E-02
- 0.888E+01 0.361E+01 0.890E+01 -.168E+02 -.581E+01 -.938E+01 0.778E+01 0.322E+01 0.692E+00 -.542E-02 0.770E-02 -.349E-02
- 0.557E+02 0.107E+02 0.104E+02 -.619E+02 -.104E+02 -.436E+01 0.587E+01 -.185E+01 -.802E+01 -.242E-02 -.199E-02 0.136E-02
- 0.426E+02 -.409E+02 -.137E+02 -.479E+02 0.482E+02 0.157E+02 0.224E+01 -.565E+01 -.243E+00 -.262E-02 -.136E-03 -.307E-02
- 0.102E+02 -.164E+02 0.870E+01 -.138E+02 0.145E+02 -.143E+02 0.287E+01 0.142E+01 0.523E+01 -.525E-02 -.994E-03 0.510E-03
- -.261E+01 -.150E+02 0.259E+02 -.561E+01 0.247E+02 -.260E+02 0.832E+01 -.110E+02 -.138E+01 -.109E-01 0.812E-02 0.789E-03
- -.311E+02 -.122E+02 -.199E+02 0.359E+02 0.167E+02 0.229E+02 -.580E+01 -.508E+01 -.364E+01 0.116E-02 0.267E-02 -.135E-02
- -.171E+02 -.178E+02 0.812E+01 0.229E+02 0.131E+02 -.143E+02 -.518E+01 0.637E+01 0.468E+01 0.127E-02 -.652E-02 0.213E-02
- 0.197E+02 -.222E+01 -.111E+02 -.240E+02 0.519E+00 0.101E+02 0.413E+01 0.129E+01 0.301E+01 -.608E-02 -.606E-02 -.287E-02
- 0.282E+02 -.279E+02 0.414E+02 -.306E+02 0.353E+02 -.468E+02 -.672E+00 -.541E+01 0.601E+01 -.293E-02 0.607E-02 -.273E-02
- -.312E+02 -.312E+02 -.309E+01 0.358E+02 0.372E+02 0.481E+01 -.523E+01 -.495E+01 -.285E+01 0.700E-02 0.673E-02 0.266E-02
- -.324E+02 0.523E+02 0.110E+02 0.307E+02 -.543E+02 -.126E+02 0.432E+01 -.126E+01 -.202E-01 -.886E-02 -.196E-02 0.394E-02
- 0.887E+01 -.895E+01 -.136E+02 -.144E+02 0.456E+01 0.123E+02 0.520E+01 0.358E+01 0.535E+00 -.379E-02 0.158E-02 -.362E-02
- 0.323E+02 0.607E+01 0.198E+01 -.290E+02 -.535E+01 -.648E+01 -.530E+01 0.302E+00 0.374E+01 0.540E-02 -.247E-02 -.111E-03
- 0.522E+02 -.680E+01 0.441E+02 -.556E+02 -.564E+01 -.471E+02 -.182E+01 0.792E+01 0.264E+01 -.262E-03 -.512E-02 0.453E-02
- -.232E+02 0.919E+01 0.229E+02 0.173E+02 -.206E+01 -.204E+02 0.801E+01 -.779E+01 -.398E+01 -.716E-02 0.353E-02 0.544E-03
- 0.185E+02 -.467E+02 0.447E+02 -.181E+02 0.490E+02 -.521E+02 0.213E+00 -.643E+00 0.697E+01 -.231E-03 0.125E-02 -.615E-02
- 0.447E+02 -.124E+02 0.164E+02 -.476E+02 0.776E+01 -.137E+02 0.829E+00 0.525E+01 -.405E+01 -.646E-03 -.298E-02 -.819E-03
- 0.366E+01 0.367E+02 -.140E+02 -.208E+01 -.269E+02 0.382E+01 -.114E+01 -.123E+02 0.123E+02 -.782E-04 0.133E-02 -.967E-02
- 0.361E+02 0.419E+02 -.228E+02 -.397E+02 -.389E+02 0.221E+02 0.237E+01 -.550E+01 0.266E+01 -.411E-02 0.537E-02 0.878E-03
- 0.326E+02 0.797E+01 -.122E+02 -.386E+02 -.122E+02 0.173E+02 0.544E+01 0.325E+01 -.518E+01 0.365E-02 0.449E-02 0.705E-02
- 0.767E+01 0.343E+02 0.402E+02 -.100E+02 -.351E+02 -.487E+02 0.203E+01 0.343E+00 0.725E+01 -.216E-02 -.139E-02 0.203E-02
- 0.257E+02 -.108E+02 0.215E+02 -.219E+02 0.815E+01 -.261E+02 -.354E+01 0.393E+01 0.501E+01 0.316E-02 -.144E-02 -.156E-02
- -.112E+02 0.316E+02 -.387E+02 0.182E+02 -.323E+02 0.385E+02 -.924E+01 -.398E+00 0.224E+01 0.892E-02 -.577E-02 0.379E-02
- 0.120E+02 0.240E+02 0.356E+02 -.251E+02 -.272E+02 -.380E+02 0.140E+02 0.330E+01 0.163E+01 -.552E-02 0.423E-02 -.400E-02
- -.378E+02 0.140E+01 0.360E+02 0.349E+02 -.111E+02 -.455E+02 0.596E+00 0.425E+01 0.389E+01 -.656E-02 -.865E-02 -.799E-02
- -.251E+02 0.965E+01 0.454E+02 0.279E+02 -.577E+01 -.438E+02 0.128E+00 -.282E+01 -.245E+01 0.156E-02 0.538E-02 0.409E-02
- -----------------------------------------------------------------------------------------------
- 0.105E+02 0.443E+02 -.545E+02 0.448E-12 0.199E-12 0.142E-13 -.104E+02 -.443E+02 0.545E+02 0.901E-02 0.162E-01 -.925E-02
-
-
- POSITION TOTAL-FORCE (eV/Angst)
- -----------------------------------------------------------------------------------
- 10.28507 7.66298 -8.95306 -1.148454 -0.334364 1.168775
- 9.36207 2.48369 -3.86991 -1.426211 1.681855 1.979050
- 8.95513 0.34920 -1.25634 1.655400 7.199611 4.420496
- 10.20512 2.63851 -9.09764 -1.758076 1.268364 0.525330
- 9.62095 0.24020 -6.50767 0.170638 2.751192 0.703281
- 8.98420 5.84615 -1.31153 -0.295137 -4.380701 2.783531
- 9.64697 5.60546 -6.31268 2.721147 -1.599442 -0.203352
- 4.32961 2.42018 -3.75989 -2.966186 0.327963 0.466216
- 1.95564 5.00777 -4.25775 2.956454 1.826496 -1.225826
- 1.57187 3.15380 -1.55742 1.018282 -1.776104 0.254518
- 5.30325 2.33070 -8.69678 -2.545516 6.515696 -4.339630
- 2.93042 5.02881 -9.42731 -0.009084 2.866319 0.897861
- 5.00378 7.59896 -9.00388 -0.094156 -1.536056 -1.900333
- 2.55754 8.26129 -6.96359 -1.535148 -4.274159 5.313560
- 4.68258 5.38922 -6.29672 -4.427706 0.680767 -1.314973
- 4.46428 7.70032 -3.66968 -4.902288 0.301765 -3.104019
- 2.05045 0.29147 -4.37214 -0.810929 -3.201018 0.546252
- 1.66358 8.29096 -1.88067 2.448653 -1.033765 0.650919
- 4.05069 5.52808 -1.27697 -3.448021 0.644054 2.677488
- 2.85519 0.17172 -9.40122 0.409165 -1.516506 -2.964748
- 2.34215 2.86872 -6.93975 1.050408 1.894601 2.623597
- 4.70363 0.32257 -6.29341 3.036083 -1.810601 -1.147419
- 3.79328 0.39246 -1.15328 0.207516 -0.314302 -0.968934
- 7.84471 0.01629 -9.31187 2.534099 -0.206170 -0.113470
- 7.08741 10.21060 -4.28840 0.611849 1.860489 2.561894
- 8.10092 5.18286 -9.46497 -0.080527 -1.937415 1.251815
- 7.64524 3.18542 -6.72396 2.237980 -4.870695 -2.436760
- 6.82386 4.88817 -4.08093 8.046220 5.237681 -0.383513
- 6.59438 2.87496 -1.76941 2.061175 -1.460177 5.244593
- 7.46458 7.95800 -6.83699 -0.375635 -0.015617 -0.713874
- 9.12264 7.70070 -3.71107 2.013594 1.301158 -3.278726
- 6.67623 8.19421 -1.30425 -0.817728 1.250442 -2.405447
- 9.96037 7.43403 -2.00664 1.146336 -0.715813 1.162292
- 10.89195 6.82454 -7.02436 0.401897 1.660084 -1.934650
- 11.46891 6.48297 -9.89103 1.396955 -0.787824 -0.221786
- 11.24310 1.44554 -7.01838 -2.080156 1.994794 -3.164180
- 7.91499 4.01382 -2.55085 3.849798 3.382723 -0.228066
- 9.78314 2.17917 -1.84235 1.044841 -0.458910 -0.863851
- 10.50764 1.19730 -4.71521 1.199544 -0.508534 1.542860
- 9.95831 4.32472 -10.21641 -0.962665 -0.743955 -0.361730
- 9.20987 3.99334 -7.80425 -1.091315 1.712488 1.503494
- 11.47984 1.34110 -9.82489 1.382284 -1.282256 0.992986
- 10.54301 6.07737 -4.57133 -3.452257 1.990566 1.619982
- 3.56621 3.74601 -5.18290 0.557590 1.545973 0.639696
- 3.43227 4.08009 -2.38384 -0.980815 -1.786188 -1.640890
- 5.08696 1.64973 -1.88954 -1.186075 2.236020 -1.806291
- 0.64140 4.80756 -1.12127 -1.245218 -0.210652 0.258035
- 4.45318 4.19072 -10.16837 0.783554 -2.365690 -1.784572
- 3.96168 3.98936 -7.73228 1.692546 -0.082641 0.830563
- 6.03479 1.88651 -7.11001 -0.774095 -2.342033 4.398962
- 6.37314 1.14718 -9.64422 1.101842 -2.435210 -0.942964
- 5.25967 0.80573 -4.36798 2.794813 -0.670147 0.076192
- 3.38491 6.34521 -7.88626 1.931892 2.457886 -1.133692
- 2.80840 6.59917 -5.42625 2.708742 -1.550689 -1.164881
- 4.19244 9.22005 -7.62594 -0.701300 -1.520804 -3.332251
- 5.80744 6.89152 -6.94671 -0.569079 0.146573 -0.974126
- 1.21773 9.67889 -6.25104 3.791126 -3.388710 1.168796
- 6.28895 6.03728 -9.69909 0.528587 1.176989 0.697101
- 3.79890 8.78553 -5.26682 -0.576300 3.844482 -1.097034
- 2.64826 6.53044 -2.94819 0.620218 0.910612 1.929086
- 2.35718 6.69664 -0.29290 0.200168 0.158253 0.428714
- 3.46704 9.36603 -2.62613 -1.770264 -0.892060 -0.570487
- 4.88264 7.17219 -1.90155 2.596680 0.139057 3.778733
- 0.79108 10.15204 -1.19634 -1.341095 -2.347464 -0.062667
- 1.19130 8.83284 -3.73952 -1.027222 0.532655 0.974711
- 5.32432 6.00321 -4.25946 -1.707780 0.371168 -1.274151
- 2.67643 9.05146 -0.06468 0.221631 1.276246 1.381319
- 1.71914 8.77591 -8.71264 2.611167 2.436693 -0.330554
- 3.59427 1.33652 -8.10605 0.526366 0.716774 1.960487
- 3.48233 1.40850 -5.48783 -5.193658 1.559103 1.029093
- 1.09955 4.06425 -5.95613 -0.185020 1.033379 0.211446
- 2.69391 1.64273 -2.76200 -0.422300 -1.489507 -1.993646
- 2.54840 1.55420 -0.26636 -3.096437 1.578668 1.820586
- 0.95217 3.57199 -3.37601 -0.741034 -0.463646 -0.361495
- 1.61651 3.85892 -8.47007 0.084205 -1.215327 -1.498893
- 9.69217 9.33671 -10.11695 -0.994334 -0.563502 -0.634703
- 8.96499 8.99370 -7.59125 0.631013 1.670655 -1.489280
- 8.17308 1.54406 -5.53215 -0.178901 -0.422027 2.000130
- 6.54801 4.51430 -6.06184 -3.090214 2.007020 0.604738
- 8.68142 3.99363 -4.99581 -0.558919 1.086944 -1.120859
- 7.53540 1.58574 -2.92412 2.561091 -3.298736 -1.668064
- 7.34607 1.74206 -0.13357 -0.353996 -0.818327 -0.778016
- 5.88156 4.57188 -0.93840 -1.930050 1.027267 -0.763554
- 6.00360 3.46683 -3.60445 -5.138663 -4.532804 -0.304035
- 8.46938 1.38865 -7.91782 2.112478 -0.648619 -1.469419
- 6.89780 3.58017 -8.63054 0.603884 1.602594 -0.379500
- 7.52333 6.75041 -0.13749 -2.066665 0.601212 -1.316102
- 5.72918 9.89805 -0.99665 0.437477 -2.465835 2.128643
- 8.60359 6.72710 -8.17726 -1.151311 -2.552679 1.932359
- 8.23331 6.82930 -5.37148 -0.583161 -1.016094 -0.050822
- 6.52247 9.56062 -6.00567 -0.328515 -0.479161 -1.252188
- 6.76468 8.54810 -8.87998 0.254294 1.293974 0.466398
- 8.95231 9.31517 -5.01038 -2.229924 -1.136084 2.044554
- 7.63548 6.67768 -2.70590 0.866408 0.073193 -0.746594
- 8.26969 9.34077 -2.22570 -2.379190 -5.448803 -5.600949
- 6.03421 8.72427 -3.32013 2.910649 1.075322 -0.833165
- -----------------------------------------------------------------------------------
- total drift: 0.021130 0.025813 -0.022256
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
- ---------------------------------------------------
- free energy TOTEN = -2754.79028583 eV
-
- energy without entropy= -2754.79028583 energy(sigma->0) = -2754.79028583
-
-
-
---------------------------------------------------------------------------------------------------------
-
-
- POTLOK: cpu time 0.7662: real time 0.7708
-
-
---------------------------------------------------------------------------------------------------------
-
-
- LOOP+: cpu time 483.4503: real time 490.5531
- 4ORBIT: cpu time 0.0000: real time 0.0000
-
- total amount of memory used by VASP MPI-rank0 162797. kBytes
-=======================================================================
-
- base : 30000. kBytes
- nonlr-proj: 30246. kBytes
- fftplans : 41293. kBytes
- grid : 25778. kBytes
- one-center: 373. kBytes
- wavefun : 35107. kBytes
-
-
-
- General timing and accounting informations for this job:
- ========================================================
-
- Total CPU time used (sec): 488.825
- User time (sec): 468.378
- System time (sec): 20.448
- Elapsed time (sec): 496.878
-
- Maximum memory used (kb): 410032.
- Average memory used (kb): N/A
-
- Minor page faults: 596382
- Major page faults: 4206
- Voluntary context switches: 7073
diff --git a/mace-bench/3rdparty/SevenNet/example_inputs/data/label_1/OUTCAR_5 b/mace-bench/3rdparty/SevenNet/example_inputs/data/label_1/OUTCAR_5
deleted file mode 100644
index f0898bf95313323a3f84c9ea3d746bea55e58769..0000000000000000000000000000000000000000
--- a/mace-bench/3rdparty/SevenNet/example_inputs/data/label_1/OUTCAR_5
+++ /dev/null
@@ -1,2028 +0,0 @@
- vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Sep 11 2017 17:27:03) complex
-
- executed on GRP7IFC17NORMAL date 2022.08.24 18:31:00
- running on 32 total cores
- distrk: each k-point on 16 cores, 2 groups
- distr: one band on NCORES_PER_BAND= 8 cores, 2 groups
-
-
---------------------------------------------------------------------------------------------------------
-
-
- INCAR:
- POTCAR: PAW_PBE Hf 20Jan2003
- POTCAR: PAW_PBE O 08Apr2002
-
- -----------------------------------------------------------------------------
-| |
-| W W AA RRRRR N N II N N GGGG !!! |
-| W W A A R R NN N II NN N G G !!! |
-| W W A A R R N N N II N N N G !!! |
-| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
-| WW WW A A R R N NN II N NN G G |
-| W W A A R R N N II N N GGGG !!! |
-| |
-| You have enabled k-point parallelism (KPAR>1). |
-| This developmental code was originally written by Paul Kent at ORNL, |
-| and carefully double checked in Vienna. |
-| GW as well as linear response parallelism added by Martijn Marsman |
-| and Georg Kresse. |
-| Carefully verify results versus KPAR=1. |
-| Report problems to Paul Kent and Vienna. |
-| |
- -----------------------------------------------------------------------------
-
- POTCAR: PAW_PBE Hf 20Jan2003
- SHA256 = 0bb2207f9a10894133f750b65504b92b8afef976ae770762e0497daaaad8168a Hf
- COPYR = (c) Copyright 20Jan2003 Georg Kresse
- COPYR = This file is part of the software VASP. Any use, copying, and all ot
- COPYR = If you do not have a valid VASP license, you may not use, copy or di
- VRHFIN =Hf: 6s5d
- LEXCH = PE
- EATOM = 75.9011 eV, 5.5786 Ry
-
- TITEL = PAW_PBE Hf 20Jan2003
- LULTRA = F use ultrasoft PP ?
- IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
- RPACOR = 2.500 partial core radius
- POMASS = 178.490; ZVAL = 4.000 mass and valenz
- RCORE = 3.000 outmost cutoff radius
- RWIGS = 3.050; RWIGS = 1.614 wigner-seitz radius (au A)
- ENMAX = 220.334; ENMIN = 165.250 eV
- RCLOC = 2.212 cutoff for local pot
- LCOR = T correct aug charges
- LPAW = T paw PP
- EAUG = 335.116
- DEXC = 0.000
- RMAX = 3.077 core radius for proj-oper
- RAUG = 1.300 factor for augmentation sphere
- RDEP = 3.047 radius for radial grids
- RDEPT = 2.344 core radius for aug-charge
-
- Atomic configuration
- 16 entries
- n l j E occ.
- 1 0 0.50 -65259.4397 2.0000
- 2 0 0.50 -11157.9882 2.0000
- 2 1 1.50 -9795.2113 6.0000
- 3 0 0.50 -2541.4058 2.0000
- 3 1 1.50 -2134.4770 6.0000
- 3 2 2.50 -1653.5418 10.0000
- 4 0 0.50 -510.9575 2.0000
- 4 1 1.50 -377.5023 6.0000
- 4 2 2.50 -205.2085 10.0000
- 4 3 3.50 -15.4905 14.0000
- 5 0 0.50 -65.6020 2.0000
- 5 1 1.50 -34.2798 6.0000
- 5 2 2.50 -1.9877 3.0000
- 6 0 0.50 -4.7357 1.0000
- 6 1 1.50 -1.3606 0.0000
- 5 3 2.50 -1.3606 0.0000
- Description
- l E TYP RCUT TYP RCUT
- 2 -1.9876627 23 2.500
- 2 0.0744703 23 2.500
- 0 -4.7356889 23 2.600
- 0 3.2364747 23 2.600
- 1 -1.3605826 23 3.000
- 1 27.2116520 23 3.000
- local pseudopotential read in
- partial core-charges read in
- partial kinetic energy density read in
- atomic valenz-charges read in
- non local Contribution for L= 2 read in
- real space projection operators read in
- non local Contribution for L= 2 read in
- real space projection operators read in
- non local Contribution for L= 0 read in
- real space projection operators read in
- non local Contribution for L= 0 read in
- real space projection operators read in
- non local Contribution for L= 1 read in
- real space projection operators read in
- non local Contribution for L= 1 read in
- real space projection operators read in
- PAW grid and wavefunctions read in
-
- number of l-projection operators is LMAX = 6
- number of lm-projection operators is LMMAX = 18
-
- POTCAR: PAW_PBE O 08Apr2002
- SHA256 = 818f92134a0a090dccd8ba1447fa70422a3b330e708bb4f08108d8ae51209ddf O/
- COPYR = (c) Copyright 08Apr2002 Georg Kresse
- COPYR = This file is part of the software VASP. Any use, copying, and all ot
- COPYR = If you do not have a valid VASP license, you may not use, copy or di
- VRHFIN =O: s2p4
- LEXCH = PE
- EATOM = 432.3788 eV, 31.7789 Ry
-
- TITEL = PAW_PBE O 08Apr2002
- LULTRA = F use ultrasoft PP ?
- IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
- RPACOR = 1.200 partial core radius
- POMASS = 16.000; ZVAL = 6.000 mass and valenz
- RCORE = 1.520 outmost cutoff radius
- RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
- ENMAX = 400.000; ENMIN = 300.000 eV
- ICORE = 2 local potential
- LCOR = T correct aug charges
- LPAW = T paw PP
- EAUG = 605.392
- DEXC = 0.000
- RMAX = 1.553 core radius for proj-oper
- RAUG = 1.300 factor for augmentation sphere
- RDEP = 1.550 radius for radial grids
- RDEPT = 1.329 core radius for aug-charge
-
- Atomic configuration
- 4 entries
- n l j E occ.
- 1 0 0.50 -514.6923 2.0000
- 2 0 0.50 -23.9615 2.0000
- 2 1 0.50 -9.0305 4.0000
- 3 2 1.50 -9.5241 0.0000
- Description
- l E TYP RCUT TYP RCUT
- 0 -23.9615318 23 1.200
- 0 -9.5240782 23 1.200
- 1 -9.0304911 23 1.520
- 1 8.1634956 23 1.520
- 2 -9.5240782 7 1.500
- local pseudopotential read in
- partial core-charges read in
- partial kinetic energy density read in
- kinetic energy density of atom read in
- atomic valenz-charges read in
- non local Contribution for L= 0 read in
- real space projection operators read in
- non local Contribution for L= 0 read in
- real space projection operators read in
- non local Contribution for L= 1 read in
- real space projection operators read in
- non local Contribution for L= 1 read in
- real space projection operators read in
- PAW grid and wavefunctions read in
-
- number of l-projection operators is LMAX = 4
- number of lm-projection operators is LMMAX = 8
-
- PAW_PBE Hf 20Jan2003 :
- energy of atom 1 EATOM= -75.9011
- kinetic energy error for atom= 0.0007 (will be added to EATOM!!)
- PAW_PBE O 08Apr2002 :
- energy of atom 2 EATOM= -432.3788
- kinetic energy error for atom= 0.0224 (will be added to EATOM!!)
-
-
- POSCAR: Primitive Cell
- positions in direct lattice
- No initial velocities read in
-
- METAGGA = SCAN LMAXTAU = 0 LMIXTAU = F
-
- exchange correlation table for LEXCH = 8
- RHO(1)= 0.500 N(1) = 2000
- RHO(2)= 100.500 N(2) = 4000
-
-
-
---------------------------------------------------------------------------------------------------------
-
-
- ion position nearest neighbor table
- 1 0.543 0.776 0.292- 7 1.98 8 1.99 10 2.08 6 2.08 5 2.10 12 2.18 11 2.18 4 3.22
- 3 3.31 3 3.31 2 3.34 2 3.34 4 3.36 4 3.46 2 3.79 2 3.79
- 2 0.043 0.224 0.208- 8 1.98 7 1.99 9 2.08 5 2.08 6 2.10 11 2.18 12 2.18 3 3.22
- 4 3.31 4 3.31 1 3.34 1 3.34 3 3.36 3 3.46 1 3.79 1 3.79
- 3 0.957 0.776 0.792- 10 1.98 9 1.99 7 2.08 12 2.08 11 2.10 6 2.18 5 2.18 2 3.22
- 1 3.31 1 3.31 4 3.34 4 3.34 2 3.36 2 3.46 4 3.79 4 3.79
- 4 0.457 0.224 0.708- 9 1.98 10 1.99 8 2.08 11 2.08 12 2.10 5 2.18 6 2.18 1 3.22
- 2 3.31 2 3.31 3 3.34 3 3.34 1 3.36 1 3.46 3 3.79 3 3.79
- 5 0.757 0.052 0.478- 2 2.08 1 2.10 4 2.18 3 2.18
- 6 0.257 0.948 0.022- 1 2.08 2 2.10 3 2.18 4 2.18
- 7 0.832 0.569 0.154- 1 1.98 2 1.99 3 2.08
- 8 0.332 0.431 0.346- 2 1.98 1 1.99 4 2.08
- 9 0.168 0.431 0.846- 4 1.98 3 1.99 2 2.08
- 10 0.668 0.569 0.654- 3 1.98 4 1.99 1 2.08
- 11 0.743 0.052 0.978- 4 2.08 3 2.10 2 2.18 1 2.18
- 12 0.243 0.948 0.522- 3 2.08 4 2.10 1 2.18 2 2.18
-
- LATTYP: Found a simple monoclinic cell.
- ALAT = 7.7179000670
- B/A-ratio = 0.6517496159
- C/A-ratio = 1.5432771295
- COS(beta) = -0.9616437168
-
- Lattice vectors:
-
- A1 = ( 0.0000000000, -5.8098730802, -5.0804877952)
- A2 = ( -5.0301384039, 0.0000000000, 0.0000000000)
- A3 = ( 0.0000000000, 10.7730216579, 5.0804092757)
-
-
-Analysis of symmetry for initial positions (statically):
-=====================================================================
- Subroutine PRICEL returns:
- Original cell was already a primitive cell.
-
-
- Routine SETGRP: Setting up the symmetry group for a
- simple monoclinic supercell.
-
-
- Subroutine GETGRP returns: Found 4 space group operations
- (whereof 2 operations were pure point group operations)
- out of a pool of 4 trial point group operations.
-
-
-The static configuration has the point symmetry S_2 .
- The point group associated with its full space group is C_2h.
-
-
-Analysis of symmetry for dynamics (positions and initial velocities):
-=====================================================================
- Subroutine PRICEL returns:
- Original cell was already a primitive cell.
-
-
- Routine SETGRP: Setting up the symmetry group for a
- simple monoclinic supercell.
-
-
- Subroutine GETGRP returns: Found 4 space group operations
- (whereof 2 operations were pure point group operations)
- out of a pool of 4 trial point group operations.
-
-
-The dynamic configuration has the point symmetry S_2 .
- The point group associated with its full space group is C_2h.
-
-
-Analysis of constrained symmetry for selective dynamics:
-=====================================================================
- Subroutine PRICEL returns:
- Original cell was already a primitive cell.
-
-
- Routine SETGRP: Setting up the symmetry group for a
- simple monoclinic supercell.
-
-
- Subroutine GETGRP returns: Found 4 space group operations
- (whereof 2 operations were pure point group operations)
- out of a pool of 4 trial point group operations.
-
-
-The constrained configuration has the point symmetry S_2 .
- The point group associated with its full space group is C_2h.
-
-
- Subroutine INISYM returns: Found 4 space group operations
- (whereof 2 operations are pure point group operations),
- and found 1 'primitive' translations
-
-
-
- KPOINTS: Auto k-point
-
-Automatic generation of k-mesh.
-Space group operators:
- irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z
- 1 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
- 2 -1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
- 3 1.000000 180.000000 1.000000 0.000000 0.000000 -0.500000 1.000000 0.500000
- 4 -1.000000 180.000000 1.000000 0.000000 0.000000 -0.500000 1.000000 0.500000
-
- Subroutine IBZKPT returns following result:
- ===========================================
-
- Found 10 irreducible k-points:
-
- Following reciprocal coordinates:
- Coordinates Weight
- 0.000000 0.000000 0.000000 1.000000
- 0.333333 0.000000 0.000000 2.000000
- 0.000000 0.333333 -0.000000 2.000000
- 0.333333 0.333333 -0.000000 4.000000
- 0.000000 -0.000000 0.333333 2.000000
- 0.333333 -0.000000 0.333333 4.000000
- 0.000000 0.333333 0.333333 2.000000
- 0.333333 0.333333 0.333333 4.000000
- 0.000000 -0.333333 0.333333 2.000000
- 0.333333 -0.333333 0.333333 4.000000
-
- Following cartesian coordinates:
- Coordinates Weight
- 0.000000 0.000000 0.000000 1.000000
- 0.066267 0.000000 0.000000 2.000000
- 0.000000 0.067161 -0.011193 2.000000
- 0.066267 0.067161 -0.011193 4.000000
- 0.000000 0.000001 0.065609 2.000000
- 0.066267 0.000001 0.065609 4.000000
- 0.000000 0.067163 0.054416 2.000000
- 0.066267 0.067163 0.054416 4.000000
- 0.000000 -0.067160 0.076802 2.000000
- 0.066267 -0.067160 0.076802 4.000000
-
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
- Dimension of arrays:
- k-points NKPTS = 10 k-points in BZ NKDIM = 10 number of bands NBANDS= 40
- number of dos NEDOS = 301 number of ions NIONS = 12
- non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
- total plane-waves NPLWV = 57600
- max r-space proj IRMAX = 1 max aug-charges IRDMAX= 30689
- dimension x,y,z NGX = 40 NGY = 36 NGZ = 40
- dimension x,y,z NGXF= 80 NGYF= 72 NGZF= 80
- support grid NGXF= 80 NGYF= 72 NGZF= 80
- ions per type = 4 8
- NGX,Y,Z is equivalent to a cutoff of 13.22, 12.06, 12.91 a.u.
- NGXF,Y,Z is equivalent to a cutoff of 26.44, 24.12, 25.82 a.u.
-
- SYSTEM = HfO2_p21c
- POSCAR = Primitive Cell
-
- Startparameter for this run:
- NWRITE = 2 write-flag & timer
- PREC = accura normal or accurate (medium, high low for compatibility)
- ISTART = 0 job : 0-new 1-cont 2-samecut
- ICHARG = 2 charge: 1-file 2-atom 10-const
- ISPIN = 1 spin polarized calculation?
- LNONCOLLINEAR = F non collinear calculations
- LSORBIT = F spin-orbit coupling
- INIWAV = 1 electr: 0-lowe 1-rand 2-diag
- LASPH = F aspherical Exc in radial PAW
- METAGGA= F non-selfconsistent MetaGGA calc.
-
- Electronic Relaxation 1
- ENCUT = 500.0 eV 36.75 Ry 6.06 a.u. 9.17 9.05 9.39*2*pi/ulx,y,z
- ENINI = 500.0 initial cutoff
- ENAUG = 605.4 eV augmentation charge cutoff
- NELM = 100; NELMIN= 2; NELMDL= -5 # of ELM steps
- EDIFF = 0.1E-05 stopping-criterion for ELM
- LREAL = F real-space projection
- NLSPLINE = F spline interpolate recip. space projectors
- LCOMPAT= F compatible to vasp.4.4
- GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
- LMAXPAW = -100 max onsite density
- LMAXMIX = 2 max onsite mixed and CHGCAR
- VOSKOWN= 0 Vosko Wilk Nusair interpolation
- ROPT = 0.00000 0.00000
- Ionic relaxation
- EDIFFG = -.2E-02 stopping-criterion for IOM
- NSW = 0 number of steps for IOM
- NBLOCK = 1; KBLOCK = 1 inner block; outer block
- IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
- NFREE = 1 steps in history (QN), initial steepest desc. (CG)
- ISIF = 3 stress and relaxation
- IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
- ISYM = 1 0-nonsym 1-usesym 2-fastsym
- LCORR = T Harris-Foulkes like correction to forces
-
- POTIM = 0.5000 time-step for ionic-motion
- TEIN = 0.0 initial temperature
- TEBEG = 0.0; TEEND = 0.0 temperature during run
- SMASS = -3.00 Nose mass-parameter (am)
- estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps =****** mass= -0.578E-27a.u.
- SCALEE = 1.0000 scale energy and forces
- NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
- PSTRESS= 0.0 pullay stress
-
- Mass of Ions in am
- POMASS = 178.49 16.00
- Ionic Valenz
- ZVAL = 4.00 6.00
- Atomic Wigner-Seitz radii
- RWIGS = -1.00 -1.00
- virtual crystal weights
- VCA = 1.00 1.00
- NELECT = 64.0000 total number of electrons
- NUPDOWN= -1.0000 fix difference up-down
-
- DOS related values:
- EMIN = 10.00; EMAX =-10.00 energy-range for DOS
- EFERMI = 0.00
- ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
-
- Electronic relaxation 2 (details)
- IALGO = 38 algorithm
- LDIAG = T sub-space diagonalisation (order eigenvalues)
- LSUBROT= F optimize rotation matrix (better conditioning)
- TURBO = 0 0=normal 1=particle mesh
- IRESTART = 0 0=no restart 2=restart with 2 vectors
- NREBOOT = 0 no. of reboots
- NMIN = 0 reboot dimension
- EREF = 0.00 reference energy to select bands
- IMIX = 4 mixing-type and parameters
- AMIX = 0.40; BMIX = 1.00
- AMIX_MAG = 1.60; BMIX_MAG = 1.00
- AMIN = 0.10
- WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
-
- Intra band minimization:
- WEIMIN = 0.0000 energy-eigenvalue tresh-hold
- EBREAK = 0.62E-08 absolut break condition
- DEPER = 0.30 relativ break condition
-
- TIME = 0.40 timestep for ELM
-
- volume/ion in A,a.u. = 10.57 71.33
- Fermi-wavevector in a.u.,A,eV,Ry = 1.303321 2.462919 23.111470 1.698645
- Thomas-Fermi vector in A = 2.434331
-
- Write flags
- LWAVE = F write WAVECAR
- LDOWNSAMPLE = F k-point downsampling of WAVECAR
- LCHARG = F write CHGCAR
- LVTOT = F write LOCPOT, total local potential
- LVHAR = F write LOCPOT, Hartree potential only
- LELF = F write electronic localiz. function (ELF)
- LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
-
-
- Dipole corrections
- LMONO = F monopole corrections only (constant potential shift)
- LDIPOL = F correct potential (dipole corrections)
- IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
- EPSILON= 1.0000000 bulk dielectric constant
-
- Exchange correlation treatment:
- GGA = -- GGA type
- LEXCH = 8 internal setting for exchange type
- VOSKOWN= 0 Vosko Wilk Nusair interpolation
- LHFCALC = F Hartree Fock is set to
- LHFONE = F Hartree Fock one center treatment
- AEXX = 0.0000 exact exchange contribution
-
- Linear response parameters
- LEPSILON= F determine dielectric tensor
- LRPA = F only Hartree local field effects (RPA)
- LNABLA = F use nabla operator in PAW spheres
- LVEL = F velocity operator in full k-point grid
- LINTERFAST= F fast interpolation
- KINTER = 0 interpolate to denser k-point grid
- CSHIFT =0.1000 complex shift for real part using Kramers Kronig
- OMEGAMAX= -1.0 maximum frequency
- DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
- RTIME = -0.100 relaxation time in fs
- (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
- DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
-
- Orbital magnetization related:
- ORBITALMAG= F switch on orbital magnetization
- LCHIMAG = F perturbation theory with respect to B field
- DQ = 0.001000 dq finite difference perturbation B field
- LLRAUG = F two centre corrections for induced B field
-
-
-
---------------------------------------------------------------------------------------------------------
-
-
- Static calculation
- charge density and potential will be updated during run
- non-spin polarized calculation
- Variant of blocked Davidson
- Davidson routine will perform the subspace rotation
- perform sub-space diagonalisation
- after iterative eigenvector-optimisation
- modified Broyden-mixing scheme, WC = 100.0
- initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
- Hartree-type preconditioning will be used
- using additional bands 8
- reciprocal scheme for non local part
- use partial core corrections
- calculate Harris-corrections to forces
- (improved forces if not selfconsistent)
- use gradient corrections
- use of overlap-Matrix (Vanderbilt PP)
- Gauss-broadening in eV SIGMA = 0.05
-
-
---------------------------------------------------------------------------------------------------------
-
-
- energy-cutoff : 500.00
- volume of cell : 126.84
- direct lattice vectors reciprocal lattice vectors
- 5.030138404 0.000000000 0.000000000 0.198801687 0.000000000 0.000000000
- 0.000000000 4.963148578 -0.000078519 0.000000000 0.201484471 -0.033579296
- 0.000000000 0.846724502 5.080566315 0.000000000 0.000003114 0.196827932
-
- length of vectors
- 5.030138404 4.963148578 5.150640393 0.198801687 0.204263460 0.196827932
-
-
-
- k-points in units of 2pi/SCALE and weight: Auto k-point
- 0.00000000 0.00000000 0.00000000 0.037
- 0.06626723 0.00000000 0.00000000 0.074
- 0.00000000 0.06716149 -0.01119310 0.074
- 0.06626723 0.06716149 -0.01119310 0.148
- 0.00000000 0.00000104 0.06560931 0.074
- 0.06626723 0.00000104 0.06560931 0.148
- 0.00000000 0.06716253 0.05441621 0.074
- 0.06626723 0.06716253 0.05441621 0.148
- 0.00000000 -0.06716045 0.07680241 0.074
- 0.06626723 -0.06716045 0.07680241 0.148
-
- k-points in reciprocal lattice and weights: Auto k-point
- 0.00000000 0.00000000 0.00000000 0.037
- 0.33333333 0.00000000 0.00000000 0.074
- 0.00000000 0.33333333 -0.00000000 0.074
- 0.33333333 0.33333333 -0.00000000 0.148
- 0.00000000 -0.00000000 0.33333333 0.074
- 0.33333333 -0.00000000 0.33333333 0.148
- 0.00000000 0.33333333 0.33333333 0.074
- 0.33333333 0.33333333 0.33333333 0.148
- 0.00000000 -0.33333333 0.33333333 0.074
- 0.33333333 -0.33333333 0.33333333 0.148
-
- position of ions in fractional coordinates (direct lattice)
- 0.54288322 0.77577220 0.29175508
- 0.04288322 0.22422780 0.20824492
- 0.95711678 0.77577220 0.79175508
- 0.45711678 0.22422780 0.70824492
- 0.75741482 0.05184460 0.47813308
- 0.25741482 0.94815540 0.02186692
- 0.83182355 0.56876319 0.15428653
- 0.33182355 0.43123681 0.34571347
- 0.16817645 0.43123681 0.84571347
- 0.66817645 0.56876319 0.65428653
- 0.74258518 0.05184460 0.97813308
- 0.24258518 0.94815540 0.52186692
-
- position of ions in cartesian coordinates (Angst):
- 2.73077773 4.09730885 1.48222010
- 0.21570852 1.28920198 1.05798454
- 4.81442988 4.52067110 4.02250325
- 2.29936068 1.71256424 3.59826770
- 3.80990139 0.66215946 2.42918275
- 1.29483219 4.72435137 0.11102189
- 4.18418758 2.95349440 0.78381831
- 1.66911838 2.43301643 1.75638632
- 0.84595083 2.85637868 4.29666948
- 3.36102003 3.37685665 3.32410147
- 3.73530621 1.08552171 4.96946591
- 1.22023701 5.14771362 2.65130504
-
-
-
---------------------------------------------------------------------------------------------------------
-
-
- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 3191
- k-point 2 : 0.3333 0.0000 0.0000 plane waves: 3218
- k-point 3 : 0.0000 0.3333-0.0000 plane waves: 3232
- k-point 4 : 0.3333 0.3333-0.0000 plane waves: 3229
- k-point 5 : 0.0000-0.0000 0.3333 plane waves: 3210
- k-point 6 : 0.3333-0.0000 0.3333 plane waves: 3214
- k-point 7 : 0.0000 0.3333 0.3333 plane waves: 3222
- k-point 8 : 0.3333 0.3333 0.3333 plane waves: 3219
- k-point 9 : 0.0000-0.3333 0.3333 plane waves: 3216
- k-point 10 : 0.3333-0.3333 0.3333 plane waves: 3226
-
- maximum and minimum number of plane-waves per node : 425 386
-
- maximum number of plane-waves: 3232
- maximum index in each direction:
- IXMAX= 9 IYMAX= 9 IZMAX= 9
- IXMIN= -9 IYMIN= -9 IZMIN= -9
-
-
- parallel 3D FFT for wavefunctions:
- minimum data exchange during FFTs selected (reduces bandwidth)
- parallel 3D FFT for charge:
- minimum data exchange during FFTs selected (reduces bandwidth)
-
-
- total amount of memory used by VASP MPI-rank0 36296. kBytes
-=======================================================================
-
- base : 30000. kBytes
- nonl-proj : 1259. kBytes
- fftplans : 1209. kBytes
- grid : 2402. kBytes
- one-center: 31. kBytes
- wavefun : 1395. kBytes
-
- INWAV: cpu time 0.0000: real time 0.0002
- Broyden mixing: mesh for mixing (old mesh)
- NGX = 19 NGY = 19 NGZ = 19
- (NGX = 80 NGY = 72 NGZ = 80)
- gives a total of 6859 points
-
- initial charge density was supplied:
- charge density of overlapping atoms calculated
- number of electron 64.0000000 magnetization
- keeping initial charge density in first step
-
-
---------------------------------------------------------------------------------------------------------
-
-
- Maximum index for augmentation-charges 1800 (set IRDMAX)
-
-
---------------------------------------------------------------------------------------------------------
-
-
- First call to EWALD: gamma= 0.353
- Maximum number of real-space cells 3x 3x 3
- Maximum number of reciprocal cells 3x 3x 3
-
- FEWALD: cpu time 0.0013: real time 0.0013
-
-
---------------------------------------- Iteration 1( 1) ---------------------------------------
-
-
- POTLOK: cpu time 0.0438: real time 0.0914
- SETDIJ: cpu time 0.0026: real time 0.0026
- EDDAV: cpu time 0.2473: real time 0.2483
- DOS: cpu time 0.0004: real time 0.0004
- --------------------------------------------
- LOOP: cpu time 0.2941: real time 0.3426
-
- eigenvalue-minimisations : 800
- total energy-change (2. order) : 0.1369543E+03 (-0.3459036E+04)
- number of electron 64.0000000 magnetization
- augmentation part 64.0000000 magnetization
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 260.06748513
- Ewald energy TEWEN = -3165.74712649
- -Hartree energ DENC = -898.56887367
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 75.35632370
- PAW double counting = 3196.24842107 -3219.62951610
- entropy T*S EENTRO = -0.00418023
- eigenvalues EBANDS = 126.77891761
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = 136.95434468 eV
-
- energy without entropy = 136.95852491 energy(sigma->0) = 136.95643480
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 2) ---------------------------------------
-
-
- EDDAV: cpu time 0.2911: real time 0.2945
- DOS: cpu time 0.0002: real time 0.0002
- --------------------------------------------
- LOOP: cpu time 0.2913: real time 0.2947
-
- eigenvalue-minimisations : 1056
- total energy-change (2. order) :-0.4918140E+03 (-0.4768947E+03)
- number of electron 64.0000000 magnetization
- augmentation part 64.0000000 magnetization
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 260.06748513
- Ewald energy TEWEN = -3165.74712649
- -Hartree energ DENC = -898.56887367
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 75.35632370
- PAW double counting = 3196.24842107 -3219.62951610
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -365.03924579
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -354.85963848 eV
-
- energy without entropy = -354.85963848 energy(sigma->0) = -354.85963848
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 3) ---------------------------------------
-
-
- EDDAV: cpu time 0.2744: real time 0.2753
- DOS: cpu time 0.0002: real time 0.0002
- --------------------------------------------
- LOOP: cpu time 0.2746: real time 0.2755
-
- eigenvalue-minimisations : 960
- total energy-change (2. order) :-0.2606257E+02 (-0.2592087E+02)
- number of electron 64.0000000 magnetization
- augmentation part 64.0000000 magnetization
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 260.06748513
- Ewald energy TEWEN = -3165.74712649
- -Hartree energ DENC = -898.56887367
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 75.35632370
- PAW double counting = 3196.24842107 -3219.62951610
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -391.10181650
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -380.92220920 eV
-
- energy without entropy = -380.92220920 energy(sigma->0) = -380.92220920
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 4) ---------------------------------------
-
-
- EDDAV: cpu time 0.2739: real time 0.2748
- DOS: cpu time 0.0002: real time 0.0002
- --------------------------------------------
- LOOP: cpu time 0.2741: real time 0.2750
-
- eigenvalue-minimisations : 960
- total energy-change (2. order) :-0.3726745E+00 (-0.3714131E+00)
- number of electron 64.0000000 magnetization
- augmentation part 64.0000000 magnetization
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 260.06748513
- Ewald energy TEWEN = -3165.74712649
- -Hartree energ DENC = -898.56887367
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 75.35632370
- PAW double counting = 3196.24842107 -3219.62951610
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -391.47449096
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -381.29488366 eV
-
- energy without entropy = -381.29488366 energy(sigma->0) = -381.29488366
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 5) ---------------------------------------
-
-
- EDDAV: cpu time 0.2716: real time 0.2765
- DOS: cpu time 0.0002: real time 0.0002
- CHARGE: cpu time 0.1095: real time 0.1098
- MIXING: cpu time 0.0011: real time 0.0011
- --------------------------------------------
- LOOP: cpu time 0.3825: real time 0.3877
-
- eigenvalue-minimisations : 920
- total energy-change (2. order) :-0.8167890E-02 (-0.8164661E-02)
- number of electron 63.9999995 magnetization
- augmentation part 6.7471128 magnetization
-
- Broyden mixing:
- rms(total) = 0.58632E+01 rms(broyden)= 0.58631E+01
- rms(prec ) = 0.73523E+01
- weight for this iteration 100.00
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 260.06748513
- Ewald energy TEWEN = -3165.74712649
- -Hartree energ DENC = -898.56887367
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 75.35632370
- PAW double counting = 3196.24842107 -3219.62951610
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -391.48265886
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -381.30305155 eV
-
- energy without entropy = -381.30305155 energy(sigma->0) = -381.30305155
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 6) ---------------------------------------
-
-
- POTLOK: cpu time 0.0405: real time 0.0408
- SETDIJ: cpu time 0.0190: real time 0.0190
- EDDAV: cpu time 0.2643: real time 0.2650
- DOS: cpu time 0.0002: real time 0.0002
- CHARGE: cpu time 0.1058: real time 0.1061
- MIXING: cpu time 0.0011: real time 0.0011
- --------------------------------------------
- LOOP: cpu time 0.4309: real time 0.4322
-
- eigenvalue-minimisations : 920
- total energy-change (2. order) : 0.3494235E+02 (-0.6941192E+01)
- number of electron 63.9999996 magnetization
- augmentation part 5.9086957 magnetization
-
- Broyden mixing:
- rms(total) = 0.29706E+01 rms(broyden)= 0.29704E+01
- rms(prec ) = 0.31169E+01
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.6267
- 1.6267
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 260.06748513
- Ewald energy TEWEN = -3165.74712649
- -Hartree energ DENC = -1060.58774651
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 99.19760589
- PAW double counting = 4699.19513662 -4725.07809742
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -215.86085671
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -346.36070584 eV
-
- energy without entropy = -346.36070584 energy(sigma->0) = -346.36070584
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 7) ---------------------------------------
-
-
- POTLOK: cpu time 0.0400: real time 0.0404
- SETDIJ: cpu time 0.0194: real time 0.0194
- EDDAV: cpu time 0.2994: real time 0.3003
- DOS: cpu time 0.0002: real time 0.0002
- CHARGE: cpu time 0.1061: real time 0.1063
- MIXING: cpu time 0.0009: real time 0.0100
- --------------------------------------------
- LOOP: cpu time 0.4660: real time 0.4766
-
- eigenvalue-minimisations : 1112
- total energy-change (2. order) :-0.1121869E+01 (-0.3614807E+00)
- number of electron 63.9999996 magnetization
- augmentation part 5.7927870 magnetization
-
- Broyden mixing:
- rms(total) = 0.12901E+01 rms(broyden)= 0.12900E+01
- rms(prec ) = 0.13665E+01
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.7420
- 1.1504 2.3336
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 260.06748513
- Ewald energy TEWEN = -3165.74712649
- -Hartree energ DENC = -1083.62197607
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 98.49415570
- PAW double counting = 6307.40934104 -6334.20939790
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -192.32795042
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -347.48257533 eV
-
- energy without entropy = -347.48257533 energy(sigma->0) = -347.48257533
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 8) ---------------------------------------
-
-
- POTLOK: cpu time 0.0400: real time 0.0649
- SETDIJ: cpu time 0.0195: real time 0.0196
- EDDAV: cpu time 0.2741: real time 0.2748
- DOS: cpu time 0.0002: real time 0.0002
- CHARGE: cpu time 0.1056: real time 0.1058
- MIXING: cpu time 0.0010: real time 0.0010
- --------------------------------------------
- LOOP: cpu time 0.4404: real time 0.4663
-
- eigenvalue-minimisations : 944
- total energy-change (2. order) : 0.3594074E-01 (-0.9189978E-01)
- number of electron 63.9999996 magnetization
- augmentation part 5.9098158 magnetization
-
- Broyden mixing:
- rms(total) = 0.13711E+00 rms(broyden)= 0.13706E+00
- rms(prec ) = 0.24883E+00
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.4824
- 2.4035 1.0218 1.0218
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 260.06748513
- Ewald energy TEWEN = -3165.74712649
- -Hartree energ DENC = -1074.87188722
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 99.24278197
- PAW double counting = 7916.23155313 -7943.86535727
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -200.95697750
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -347.44663459 eV
-
- energy without entropy = -347.44663459 energy(sigma->0) = -347.44663459
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 9) ---------------------------------------
-
-
- POTLOK: cpu time 0.0399: real time 0.0403
- SETDIJ: cpu time 0.0194: real time 0.0195
- EDDAV: cpu time 0.2735: real time 0.2743
- DOS: cpu time 0.0002: real time 0.0002
- CHARGE: cpu time 0.1054: real time 0.1057
- MIXING: cpu time 0.0011: real time 0.0011
- --------------------------------------------
- LOOP: cpu time 0.4395: real time 0.4411
-
- eigenvalue-minimisations : 960
- total energy-change (2. order) : 0.3601867E-01 (-0.1664841E-01)
- number of electron 63.9999996 magnetization
- augmentation part 5.8664843 magnetization
-
- Broyden mixing:
- rms(total) = 0.36179E-01 rms(broyden)= 0.36154E-01
- rms(prec ) = 0.56407E-01
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.6355
- 2.2532 2.2532 1.0178 1.0178
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 260.06748513
- Ewald energy TEWEN = -3165.74712649
- -Hartree energ DENC = -1081.98658933
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 100.41668234
- PAW double counting = 7994.36079688 -8022.12797242
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -194.84678569
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -347.41061592 eV
-
- energy without entropy = -347.41061592 energy(sigma->0) = -347.41061592
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 10) ---------------------------------------
-
-
- POTLOK: cpu time 0.0401: real time 0.0404
- SETDIJ: cpu time 0.0194: real time 0.0194
- EDDAV: cpu time 0.2741: real time 0.2747
- DOS: cpu time 0.0002: real time 0.0002
- CHARGE: cpu time 0.1058: real time 0.1060
- MIXING: cpu time 0.0010: real time 0.0010
- --------------------------------------------
- LOOP: cpu time 0.4405: real time 0.4418
-
- eigenvalue-minimisations : 968
- total energy-change (2. order) :-0.1837532E-02 (-0.3030829E-02)
- number of electron 63.9999996 magnetization
- augmentation part 5.8646137 magnetization
-
- Broyden mixing:
- rms(total) = 0.26265E-01 rms(broyden)= 0.26254E-01
- rms(prec ) = 0.47294E-01
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.4971
- 2.4301 2.2495 1.1349 0.8355 0.8355
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 260.06748513
- Ewald energy TEWEN = -3165.74712649
- -Hartree energ DENC = -1082.42582726
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 100.36183161
- PAW double counting = 8004.82121468 -8032.67231239
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -194.27061240
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -347.41245346 eV
-
- energy without entropy = -347.41245346 energy(sigma->0) = -347.41245346
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 11) ---------------------------------------
-
-
- POTLOK: cpu time 0.0400: real time 0.0404
- SETDIJ: cpu time 0.0193: real time 0.0194
- EDDAV: cpu time 0.2733: real time 0.2739
- DOS: cpu time 0.0002: real time 0.0002
- CHARGE: cpu time 0.1059: real time 0.1063
- MIXING: cpu time 0.0011: real time 0.0011
- --------------------------------------------
- LOOP: cpu time 0.4399: real time 0.4414
-
- eigenvalue-minimisations : 960
- total energy-change (2. order) :-0.2947415E-03 (-0.8166800E-03)
- number of electron 63.9999996 magnetization
- augmentation part 5.8552380 magnetization
-
- Broyden mixing:
- rms(total) = 0.28709E-01 rms(broyden)= 0.28705E-01
- rms(prec ) = 0.47787E-01
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.5076
- 2.5435 2.5435 0.9760 0.9760 1.0031 1.0031
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 260.06748513
- Ewald energy TEWEN = -3165.74712649
- -Hartree energ DENC = -1083.84937969
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 100.46306153
- PAW double counting = 8019.39373114 -8047.28156626
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -192.91184722
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -347.41274820 eV
-
- energy without entropy = -347.41274820 energy(sigma->0) = -347.41274820
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 12) ---------------------------------------
-
-
- POTLOK: cpu time 0.0399: real time 0.0403
- SETDIJ: cpu time 0.0194: real time 0.0194
- EDDAV: cpu time 0.2734: real time 0.2740
- DOS: cpu time 0.0002: real time 0.0002
- CHARGE: cpu time 0.1059: real time 0.1062
- MIXING: cpu time 0.0012: real time 0.0012
- --------------------------------------------
- LOOP: cpu time 0.4400: real time 0.4413
-
- eigenvalue-minimisations : 952
- total energy-change (2. order) : 0.1250976E-02 (-0.7304998E-03)
- number of electron 63.9999996 magnetization
- augmentation part 5.8628316 magnetization
-
- Broyden mixing:
- rms(total) = 0.35623E-02 rms(broyden)= 0.35419E-02
- rms(prec ) = 0.52636E-02
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.4867
- 2.9309 2.4086 1.1612 0.9542 0.9542 0.9990 0.9990
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 260.06748513
- Ewald energy TEWEN = -3165.74712649
- -Hartree energ DENC = -1082.85710812
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 100.35872926
- PAW double counting = 8014.72198130 -8042.61658922
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -193.79176275
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -347.41149722 eV
-
- energy without entropy = -347.41149722 energy(sigma->0) = -347.41149722
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 13) ---------------------------------------
-
-
- POTLOK: cpu time 0.0400: real time 0.0404
- SETDIJ: cpu time 0.0194: real time 0.0195
- EDDAV: cpu time 0.2736: real time 0.2743
- DOS: cpu time 0.0002: real time 0.0002
- CHARGE: cpu time 0.1061: real time 0.1063
- MIXING: cpu time 0.0013: real time 0.0013
- --------------------------------------------
- LOOP: cpu time 0.4406: real time 0.4419
-
- eigenvalue-minimisations : 960
- total energy-change (2. order) : 0.1216791E-04 (-0.3790577E-04)
- number of electron 63.9999996 magnetization
- augmentation part 5.8618349 magnetization
-
- Broyden mixing:
- rms(total) = 0.31149E-02 rms(broyden)= 0.31147E-02
- rms(prec ) = 0.55417E-02
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.4927
- 2.7641 2.4721 1.5806 1.0496 1.0496 1.0545 1.0545 0.9166
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 260.06748513
- Ewald energy TEWEN = -3165.74712649
- -Hartree energ DENC = -1082.92112837
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 100.41052929
- PAW double counting = 8019.35256048 -8047.25619907
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -193.77049969
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -347.41148505 eV
-
- energy without entropy = -347.41148505 energy(sigma->0) = -347.41148505
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 14) ---------------------------------------
-
-
- POTLOK: cpu time 0.0400: real time 0.0404
- SETDIJ: cpu time 0.0194: real time 0.0194
- EDDAV: cpu time 0.2699: real time 0.2741
- DOS: cpu time 0.0002: real time 0.0002
- CHARGE: cpu time 0.1061: real time 0.1063
- MIXING: cpu time 0.0013: real time 0.0013
- --------------------------------------------
- LOOP: cpu time 0.4369: real time 0.4417
-
- eigenvalue-minimisations : 952
- total energy-change (2. order) : 0.3438515E-04 (-0.1194572E-04)
- number of electron 63.9999996 magnetization
- augmentation part 5.8627718 magnetization
-
- Broyden mixing:
- rms(total) = 0.79779E-03 rms(broyden)= 0.79648E-03
- rms(prec ) = 0.10921E-02
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.5481
- 3.0497 2.4734 2.4734 1.0246 1.0246 1.0021 1.0021 0.9417 0.9417
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 260.06748513
- Ewald energy TEWEN = -3165.74712649
- -Hartree energ DENC = -1082.75057100
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 100.39144819
- PAW double counting = 8018.41337743 -8046.31400289
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -193.92495470
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -347.41145067 eV
-
- energy without entropy = -347.41145067 energy(sigma->0) = -347.41145067
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 15) ---------------------------------------
-
-
- POTLOK: cpu time 0.0400: real time 0.0403
- SETDIJ: cpu time 0.0194: real time 0.0194
- EDDAV: cpu time 0.2298: real time 0.2303
- DOS: cpu time 0.0002: real time 0.0002
- CHARGE: cpu time 0.1059: real time 0.1061
- MIXING: cpu time 0.0012: real time 0.0012
- --------------------------------------------
- LOOP: cpu time 0.3964: real time 0.3976
-
- eigenvalue-minimisations : 720
- total energy-change (2. order) : 0.1543149E-05 (-0.2380497E-06)
- number of electron 63.9999996 magnetization
- augmentation part 5.8627377 magnetization
-
- Broyden mixing:
- rms(total) = 0.47626E-03 rms(broyden)= 0.47622E-03
- rms(prec ) = 0.81189E-03
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.5013
- 2.8210 2.4659 2.4659 1.0448 1.0448 1.1205 1.1205 1.0046 1.0046 0.9210
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 260.06748513
- Ewald energy TEWEN = -3165.74712649
- -Hartree energ DENC = -1082.75105878
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 100.39780432
- PAW double counting = 8019.53251604 -8047.43333761
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -193.93062538
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -347.41144913 eV
-
- energy without entropy = -347.41144913 energy(sigma->0) = -347.41144913
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 16) ---------------------------------------
-
-
- POTLOK: cpu time 0.0402: real time 0.0406
- SETDIJ: cpu time 0.0192: real time 0.0192
- EDDAV: cpu time 0.2461: real time 0.2469
- DOS: cpu time 0.0002: real time 0.0002
- CHARGE: cpu time 0.1058: real time 0.1060
- MIXING: cpu time 0.0012: real time 0.0012
- --------------------------------------------
- LOOP: cpu time 0.4128: real time 0.4142
-
- eigenvalue-minimisations : 792
- total energy-change (2. order) : 0.1311465E-05 (-0.2731320E-06)
- number of electron 63.9999996 magnetization
- augmentation part 5.8627743 magnetization
-
- Broyden mixing:
- rms(total) = 0.14159E-03 rms(broyden)= 0.14133E-03
- rms(prec ) = 0.18328E-03
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.4017
- 2.8209 2.4712 2.4712 1.0478 1.0478 1.1571 1.1571 1.0223 0.9666 0.9418
- 0.3151
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 260.06748513
- Ewald energy TEWEN = -3165.74712649
- -Hartree energ DENC = -1082.74493155
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 100.39672481
- PAW double counting = 8019.30639589 -8047.20638624
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -193.93650302
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -347.41144781 eV
-
- energy without entropy = -347.41144781 energy(sigma->0) = -347.41144781
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 17) ---------------------------------------
-
-
- POTLOK: cpu time 0.0402: real time 0.0406
- SETDIJ: cpu time 0.0191: real time 0.0191
- EDDAV: cpu time 0.2193: real time 0.2199
- DOS: cpu time 0.0002: real time 0.0002
- --------------------------------------------
- LOOP: cpu time 0.2788: real time 0.2798
-
- eigenvalue-minimisations : 616
- total energy-change (2. order) : 0.2211145E-06 (-0.4830052E-07)
- number of electron 63.9999996 magnetization
- augmentation part 5.8627743 magnetization
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 260.06748513
- Ewald energy TEWEN = -3165.74712649
- -Hartree energ DENC = -1082.74333455
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 100.39682325
- PAW double counting = 8019.24773912 -8047.14749861
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -193.93842911
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -347.41144759 eV
-
- energy without entropy = -347.41144759 energy(sigma->0) = -347.41144759
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
- average (electrostatic) potential at core
- the test charge radii are 1.2481 0.7215
- (the norm of the test charge is 1.0000)
- 1 -39.0853 2 -39.0853 3 -39.0853 4 -39.0853 5 -73.7425
- 6 -73.7425 7 -73.4596 8 -73.4596 9 -73.4596 10 -73.4596
- 11 -73.7425 12 -73.7425
-
-
-
- E-fermi : 3.7930 XC(G=0): -12.3629 alpha+bet :-13.3789
-
-
- k-point 1 : 0.0000 0.0000 0.0000
- band No. band energies occupation
- 1 -16.0232 2.00000
- 2 -14.5720 2.00000
- 3 -14.4272 2.00000
- 4 -14.3452 2.00000
- 5 -13.9571 2.00000
- 6 -13.8293 2.00000
- 7 -13.7936 2.00000
- 8 -13.6860 2.00000
- 9 -2.4165 2.00000
- 10 -2.3636 2.00000
- 11 -1.6707 2.00000
- 12 -1.6040 2.00000
- 13 -1.4460 2.00000
- 14 -1.0922 2.00000
- 15 -0.1866 2.00000
- 16 0.0570 2.00000
- 17 0.3584 2.00000
- 18 0.4868 2.00000
- 19 0.5532 2.00000
- 20 0.6918 2.00000
- 21 1.3618 2.00000
- 22 1.4408 2.00000
- 23 1.5055 2.00000
- 24 1.5351 2.00000
- 25 1.7758 2.00000
- 26 2.3223 2.00000
- 27 2.3489 2.00000
- 28 2.5061 2.00000
- 29 2.9165 2.00000
- 30 3.0174 2.00000
- 31 3.3903 2.00000
- 32 3.4988 2.00000
- 33 8.8794 0.00000
- 34 9.5926 0.00000
- 35 9.6355 0.00000
- 36 10.1046 0.00000
- 37 10.3055 0.00000
- 38 10.5292 0.00000
- 39 10.9821 0.00000
- 40 10.9882 0.00000
-
- k-point 2 : 0.3333 0.0000 0.0000
- band No. band energies occupation
- 1 -15.5914 2.00000
- 2 -14.7072 2.00000
- 3 -14.3485 2.00000
- 4 -14.3151 2.00000
- 5 -14.1823 2.00000
- 6 -13.9364 2.00000
- 7 -13.8592 2.00000
- 8 -13.8097 2.00000
- 9 -2.1136 2.00000
- 10 -2.0119 2.00000
- 11 -1.6037 2.00000
- 12 -1.2831 2.00000
- 13 -1.0698 2.00000
- 14 -0.8696 2.00000
- 15 -0.5939 2.00000
- 16 -0.4319 2.00000
- 17 -0.2899 2.00000
- 18 0.3860 2.00000
- 19 0.7947 2.00000
- 20 0.8386 2.00000
- 21 1.0717 2.00000
- 22 1.3891 2.00000
- 23 1.7923 2.00000
- 24 1.8151 2.00000
- 25 1.9191 2.00000
- 26 1.9823 2.00000
- 27 2.3773 2.00000
- 28 2.5336 2.00000
- 29 2.5672 2.00000
- 30 2.7632 2.00000
- 31 3.1264 2.00000
- 32 3.2559 2.00000
- 33 9.5359 0.00000
- 34 9.5951 0.00000
- 35 9.7473 0.00000
- 36 10.0339 0.00000
- 37 10.2676 0.00000
- 38 10.6022 0.00000
- 39 10.9470 0.00000
- 40 11.0106 0.00000
-
- k-point 3 : 0.0000 0.3333 -0.0000
- band No. band energies occupation
- 1 -15.6293 2.00000
- 2 -14.4538 2.00000
- 3 -14.4445 2.00000
- 4 -14.4001 2.00000
- 5 -14.2937 2.00000
- 6 -13.8898 2.00000
- 7 -13.8330 2.00000
- 8 -13.7528 2.00000
- 9 -2.4145 2.00000
- 10 -1.9580 2.00000
- 11 -1.4861 2.00000
- 12 -1.4215 2.00000
- 13 -1.3726 2.00000
- 14 -1.1015 2.00000
- 15 -0.3923 2.00000
- 16 -0.3182 2.00000
- 17 0.1296 2.00000
- 18 0.2512 2.00000
- 19 0.6857 2.00000
- 20 0.9170 2.00000
- 21 1.0201 2.00000
- 22 1.3309 2.00000
- 23 1.6548 2.00000
- 24 1.9822 2.00000
- 25 2.0774 2.00000
- 26 2.1184 2.00000
- 27 2.1414 2.00000
- 28 2.6496 2.00000
- 29 2.8297 2.00000
- 30 2.9044 2.00000
- 31 3.0017 2.00000
- 32 3.4354 2.00000
- 33 8.5761 0.00000
- 34 9.4323 0.00000
- 35 9.7081 0.00000
- 36 9.7209 0.00000
- 37 10.4405 0.00000
- 38 10.7270 0.00000
- 39 10.7346 0.00000
- 40 11.1092 0.00000
-
- k-point 4 : 0.3333 0.3333 -0.0000
- band No. band energies occupation
- 1 -15.3371 2.00000
- 2 -14.7214 2.00000
- 3 -14.3690 2.00000
- 4 -14.3541 2.00000
- 5 -14.2407 2.00000
- 6 -14.0626 2.00000
- 7 -13.8904 2.00000
- 8 -13.8047 2.00000
- 9 -2.0539 2.00000
- 10 -1.5050 2.00000
- 11 -1.3611 2.00000
- 12 -1.1379 2.00000
- 13 -1.0780 2.00000
- 14 -0.7960 2.00000
- 15 -0.6583 2.00000
- 16 -0.3901 2.00000
- 17 -0.0367 2.00000
- 18 0.2652 2.00000
- 19 0.5207 2.00000
- 20 0.8751 2.00000
- 21 1.0573 2.00000
- 22 1.2348 2.00000
- 23 1.4215 2.00000
- 24 1.6652 2.00000
- 25 1.8381 2.00000
- 26 2.1032 2.00000
- 27 2.2561 2.00000
- 28 2.4626 2.00000
- 29 2.5396 2.00000
- 30 2.7457 2.00000
- 31 2.8713 2.00000
- 32 2.9827 2.00000
- 33 8.9555 0.00000
- 34 9.2846 0.00000
- 35 9.7316 0.00000
- 36 10.0705 0.00000
- 37 10.4431 0.00000
- 38 10.7138 0.00000
- 39 10.9828 0.00000
- 40 11.0389 0.00000
-
- k-point 5 : 0.0000 -0.0000 0.3333
- band No. band energies occupation
- 1 -15.6159 2.00000
- 2 -14.7509 2.00000
- 3 -14.4361 2.00000
- 4 -14.3258 2.00000
- 5 -13.9987 2.00000
- 6 -13.9385 2.00000
- 7 -13.9262 2.00000
- 8 -13.7637 2.00000
- 9 -2.0548 2.00000
- 10 -1.7634 2.00000
- 11 -1.4444 2.00000
- 12 -1.2631 2.00000
- 13 -0.7802 2.00000
- 14 -0.6620 2.00000
- 15 -0.6476 2.00000
- 16 -0.3732 2.00000
- 17 -0.2843 2.00000
- 18 0.5003 2.00000
- 19 0.6018 2.00000
- 20 0.7351 2.00000
- 21 0.9664 2.00000
- 22 1.0442 2.00000
- 23 1.3991 2.00000
- 24 1.5153 2.00000
- 25 1.8895 2.00000
- 26 1.9535 2.00000
- 27 2.1005 2.00000
- 28 2.5094 2.00000
- 29 2.8287 2.00000
- 30 2.9222 2.00000
- 31 2.9577 2.00000
- 32 3.1643 2.00000
- 33 9.0323 0.00000
- 34 9.2857 0.00000
- 35 9.6431 0.00000
- 36 9.9763 0.00000
- 37 10.6340 0.00000
- 38 10.7798 0.00000
- 39 11.2639 0.00000
- 40 11.3511 0.00000
-
- k-point 6 : 0.3333 -0.0000 0.3333
- band No. band energies occupation
- 1 -15.2986 2.00000
- 2 -14.6888 2.00000
- 3 -14.6231 2.00000
- 4 -14.4656 2.00000
- 5 -14.0419 2.00000
- 6 -13.9551 2.00000
- 7 -13.8845 2.00000
- 8 -13.8442 2.00000
- 9 -1.6225 2.00000
- 10 -1.4634 2.00000
- 11 -1.4108 2.00000
- 12 -1.2108 2.00000
- 13 -0.9557 2.00000
- 14 -0.7487 2.00000
- 15 -0.5886 2.00000
- 16 -0.3286 2.00000
- 17 -0.1114 2.00000
- 18 0.2056 2.00000
- 19 0.4230 2.00000
- 20 0.7064 2.00000
- 21 0.9851 2.00000
- 22 1.1777 2.00000
- 23 1.3910 2.00000
- 24 1.5153 2.00000
- 25 1.6271 2.00000
- 26 1.8922 2.00000
- 27 2.2405 2.00000
- 28 2.4051 2.00000
- 29 2.6576 2.00000
- 30 2.7758 2.00000
- 31 2.8873 2.00000
- 32 3.0414 2.00000
- 33 9.2817 0.00000
- 34 9.4419 0.00000
- 35 9.7473 0.00000
- 36 9.8156 0.00000
- 37 10.3751 0.00000
- 38 10.6336 0.00000
- 39 11.1516 0.00000
- 40 11.2627 0.00000
-
- k-point 7 : 0.0000 0.3333 0.3333
- band No. band energies occupation
- 1 -15.4356 2.00000
- 2 -14.6617 2.00000
- 3 -14.4583 2.00000
- 4 -14.3371 2.00000
- 5 -14.1033 2.00000
- 6 -13.9936 2.00000
- 7 -13.9168 2.00000
- 8 -13.8567 2.00000
- 9 -1.8662 2.00000
- 10 -1.7216 2.00000
- 11 -1.6202 2.00000
- 12 -1.2514 2.00000
- 13 -1.1900 2.00000
- 14 -0.8084 2.00000
- 15 -0.6651 2.00000
- 16 -0.5731 2.00000
- 17 0.0117 2.00000
- 18 0.6193 2.00000
- 19 0.7072 2.00000
- 20 0.8006 2.00000
- 21 0.8984 2.00000
- 22 1.3017 2.00000
- 23 1.4219 2.00000
- 24 1.7902 2.00000
- 25 2.0852 2.00000
- 26 2.1466 2.00000
- 27 2.2168 2.00000
- 28 2.3730 2.00000
- 29 2.4344 2.00000
- 30 2.8311 2.00000
- 31 2.8382 2.00000
- 32 3.2174 2.00000
- 33 8.8524 0.00000
- 34 9.0599 0.00000
- 35 9.8166 0.00000
- 36 9.9247 0.00000
- 37 10.4766 0.00000
- 38 10.4902 0.00000
- 39 10.7866 0.00000
- 40 10.8704 0.00000
-
- k-point 8 : 0.3333 0.3333 0.3333
- band No. band energies occupation
- 1 -15.3002 2.00000
- 2 -14.8674 2.00000
- 3 -14.6107 2.00000
- 4 -14.4613 2.00000
- 5 -14.0434 2.00000
- 6 -13.9683 2.00000
- 7 -13.7678 2.00000
- 8 -13.7393 2.00000
- 9 -1.7224 2.00000
- 10 -1.4308 2.00000
- 11 -1.3555 2.00000
- 12 -1.1066 2.00000
- 13 -0.9440 2.00000
- 14 -0.8038 2.00000
- 15 -0.6488 2.00000
- 16 -0.2372 2.00000
- 17 -0.1543 2.00000
- 18 0.2704 2.00000
- 19 0.4722 2.00000
- 20 0.8921 2.00000
- 21 0.9735 2.00000
- 22 1.1717 2.00000
- 23 1.4702 2.00000
- 24 1.6491 2.00000
- 25 1.8148 2.00000
- 26 1.9891 2.00000
- 27 2.1470 2.00000
- 28 2.2427 2.00000
- 29 2.4352 2.00000
- 30 2.5719 2.00000
- 31 2.8308 2.00000
- 32 2.9360 2.00000
- 33 8.9760 0.00000
- 34 9.1013 0.00000
- 35 9.7444 0.00000
- 36 9.9769 0.00000
- 37 10.1648 0.00000
- 38 10.4245 0.00000
- 39 10.8366 0.00000
- 40 11.0451 0.00000
-
- k-point 9 : 0.0000 -0.3333 0.3333
- band No. band energies occupation
- 1 -15.1974 2.00000
- 2 -14.7526 2.00000
- 3 -14.4501 2.00000
- 4 -14.3147 2.00000
- 5 -14.2869 2.00000
- 6 -14.0600 2.00000
- 7 -13.8712 2.00000
- 8 -13.8612 2.00000
- 9 -1.8714 2.00000
- 10 -1.6506 2.00000
- 11 -1.3759 2.00000
- 12 -1.1028 2.00000
- 13 -1.0772 2.00000
- 14 -0.9611 2.00000
- 15 -0.4186 2.00000
- 16 -0.2524 2.00000
- 17 -0.0366 2.00000
- 18 0.0614 2.00000
- 19 0.2698 2.00000
- 20 0.7607 2.00000
- 21 0.8555 2.00000
- 22 1.4766 2.00000
- 23 1.5207 2.00000
- 24 1.6558 2.00000
- 25 1.9336 2.00000
- 26 1.9819 2.00000
- 27 2.2037 2.00000
- 28 2.2743 2.00000
- 29 2.4711 2.00000
- 30 2.7318 2.00000
- 31 3.0905 2.00000
- 32 3.3022 2.00000
- 33 8.5852 0.00000
- 34 9.0396 0.00000
- 35 9.8236 0.00000
- 36 10.0742 0.00000
- 37 10.2759 0.00000
- 38 10.5970 0.00000
- 39 10.9419 0.00000
- 40 11.2931 0.00000
-
- k-point 10 : 0.3333 -0.3333 0.3333
- band No. band energies occupation
- 1 -15.0447 2.00000
- 2 -14.8405 2.00000
- 3 -14.7540 2.00000
- 4 -14.5184 2.00000
- 5 -13.9676 2.00000
- 6 -13.9299 2.00000
- 7 -13.9179 2.00000
- 8 -13.8184 2.00000
- 9 -1.6811 2.00000
- 10 -1.3101 2.00000
- 11 -1.1658 2.00000
- 12 -1.0339 2.00000
- 13 -0.9459 2.00000
- 14 -0.7250 2.00000
- 15 -0.6223 2.00000
- 16 -0.4184 2.00000
- 17 0.0089 2.00000
- 18 0.2717 2.00000
- 19 0.5458 2.00000
- 20 0.6887 2.00000
- 21 0.9924 2.00000
- 22 1.1461 2.00000
- 23 1.3278 2.00000
- 24 1.5464 2.00000
- 25 1.7372 2.00000
- 26 1.8381 2.00000
- 27 2.0670 2.00000
- 28 2.1766 2.00000
- 29 2.3024 2.00000
- 30 2.7391 2.00000
- 31 2.7553 2.00000
- 32 3.0306 2.00000
- 33 8.7379 0.00000
- 34 9.2417 0.00000
- 35 9.6596 0.00000
- 36 9.9740 0.00000
- 37 10.2673 0.00000
- 38 10.5230 0.00000
- 39 10.9461 0.00000
- 40 11.1544 0.00000
-
-
---------------------------------------------------------------------------------------------------------
-
-
- soft charge-density along one line, spin component 1
- 0 1 2 3 4 5 6 7 8 9
- total charge-density along one line
-
- pseudopotential strength for first ion, spin component: 1
- -5.564 0.003 0.002 -0.006 0.005 -6.954 0.004 0.003
- 0.003 -5.564 0.002 0.003 0.003 0.004 -6.954 0.003
- 0.002 0.002 -5.564 -0.004 -0.003 0.003 0.003 -6.954
- -0.006 0.003 -0.004 -5.564 0.000 -0.008 0.004 -0.005
- 0.005 0.003 -0.003 0.000 -5.550 0.007 0.004 -0.003
- -6.954 0.004 0.003 -0.008 0.007 -8.673 0.006 0.004
- 0.004 -6.954 0.003 0.004 0.004 0.006 -8.673 0.004
- 0.003 0.003 -6.954 -0.005 -0.003 0.004 0.004 -8.673
- -0.008 0.004 -0.005 -6.955 0.000 -0.010 0.005 -0.007
- 0.007 0.004 -0.003 0.000 -6.936 0.010 0.006 -0.005
- -0.000 0.004 0.003 -0.001 -0.002 -0.000 0.006 0.004
- -0.001 0.007 0.005 -0.002 -0.004 -0.001 0.009 0.007
- -0.025 -0.039 -0.069 -0.020 -0.073 -0.031 -0.048 -0.085
- -0.020 0.036 -0.050 -0.028 0.020 -0.025 0.046 -0.062
- 0.082 -0.020 -0.000 0.002 -0.003 0.103 -0.025 -0.000
- 0.034 0.054 0.095 0.027 0.102 0.043 0.067 0.118
- 0.027 -0.052 0.070 0.038 -0.027 0.033 -0.066 0.087
- -0.115 0.027 0.001 0.000 0.003 -0.143 0.033 0.000
- total augmentation occupancy for first ion, spin component: 1
- 14.749 -1.495 -1.491 1.100 -3.655 -9.649 1.002 0.985 -0.739 2.454 0.037 -0.055 0.112 0.337 -0.372 0.000
- -1.495 10.122 -2.962 -1.705 0.219 1.003 -6.556 1.963 1.153 -0.172 -0.147 0.012 0.315 0.177 0.370 0.005
- -1.491 -2.962 8.730 2.139 0.795 0.986 1.960 -5.594 -1.435 -0.534 0.039 -0.180 0.480 0.309 0.122 0.006
- 1.100 -1.705 2.139 11.955 0.221 -0.736 1.152 -1.433 -7.768 -0.136 0.051 -0.033 0.359 0.272 -0.337 0.000
- -3.655 0.219 0.795 0.221 6.317 2.455 -0.171 -0.539 -0.140 -4.009 0.119 -0.080 0.278 -0.320 0.012 0.008
- -9.649 1.003 0.986 -0.736 2.455 6.356 -0.677 -0.657 0.498 -1.660 -0.019 0.034 -0.067 -0.224 0.230 -0.000
- 1.002 -6.556 1.960 1.152 -0.171 -0.677 4.274 -1.309 -0.783 0.130 0.099 -0.006 -0.204 -0.121 -0.243 -0.004
- 0.985 1.963 -5.594 -1.433 -0.539 -0.657 -1.309 3.610 0.969 0.364 -0.014 0.109 -0.305 -0.194 -0.081 -0.004
- -0.739 1.153 -1.435 -7.768 -0.140 0.498 -0.783 0.969 5.081 0.087 -0.036 0.026 -0.236 -0.179 0.223 -0.001
- 2.454 -0.172 -0.534 -0.136 -4.009 -1.660 0.130 0.364 0.087 2.557 -0.069 0.046 -0.174 0.212 -0.011 -0.005
- 0.037 -0.147 0.039 0.051 0.119 -0.019 0.099 -0.014 -0.036 -0.069 0.768 -0.611 0.178 -0.065 -0.034 -0.005
- -0.055 0.012 -0.180 -0.033 -0.080 0.034 -0.006 0.109 0.026 0.046 -0.611 0.868 -0.159 0.053 0.040 0.006
- 0.112 0.315 0.480 0.359 0.278 -0.067 -0.204 -0.305 -0.236 -0.174 0.178 -0.159 0.516 -0.022 -0.001 -0.001
- 0.337 0.177 0.309 0.272 -0.320 -0.224 -0.121 -0.194 -0.179 0.212 -0.065 0.053 -0.022 0.477 0.003 0.000
- -0.372 0.370 0.122 -0.337 0.012 0.230 -0.243 -0.081 0.223 -0.011 -0.034 0.040 -0.001 0.003 0.520 0.000
- 0.000 0.005 0.006 0.000 0.008 -0.000 -0.004 -0.004 -0.001 -0.005 -0.005 0.006 -0.001 0.000 0.000 0.000
- 0.000 0.006 0.006 0.007 -0.004 -0.001 -0.004 -0.004 -0.005 0.003 0.001 0.001 0.000 0.002 0.000 -0.000
- 0.001 -0.003 0.003 -0.002 -0.006 -0.000 0.001 -0.002 0.002 0.004 0.003 -0.003 0.000 -0.000 -0.002 -0.000
-
-
------------------------- aborting loop because EDIFF is reached ----------------------------------------
-
-
- CHARGE: cpu time 0.0386: real time 0.0387
- FORLOC: cpu time 0.0026: real time 0.0026
- FORNL : cpu time 0.0551: real time 0.0552
- STRESS: cpu time 0.8553: real time 0.8578
- FORCOR: cpu time 0.0430: real time 0.0431
- FORHAR: cpu time 0.0046: real time 0.0046
- MIXING: cpu time 0.0012: real time 0.0012
- OFIELD: cpu time 0.0000: real time 0.0001
-
- FORCE on cell =-STRESS in cart. coord. units (eV):
- Direction XX YY ZZ XY YZ ZX
- --------------------------------------------------------------------------------------
- Alpha Z 260.06749 260.06749 260.06749
- Ewald -1068.19378 -1046.82871 -1050.72909 -0.00000 -85.27203 -0.00000
- Hartree 345.46315 365.68681 371.60360 -0.00000 -27.02006 -0.00000
- E(xc) -333.29194 -333.32312 -331.43356 0.00048 0.92985 -0.01555
- Local -313.42365 -352.98402 -358.02603 -0.00000 111.51597 0.00000
- n-local -149.48941 -149.38895 -158.41077 -0.17437 -2.41017 -0.07244
- augment 61.91707 61.72925 62.90770 -0.00000 0.08646 0.00000
- Kinetic 1212.97835 1210.90306 1219.12113 -0.02750 1.21134 -0.47077
- Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
- -------------------------------------------------------------------------------------
- Total 16.02726 15.86180 15.10045 0.00000 -0.95866 0.00000
- in kB 202.45076 200.36067 190.74363 0.00000 -12.10941 0.00000
- external pressure = 197.85 kB Pullay stress = 0.00 kB
-
-
- VOLUME and BASIS-vectors are now :
- -----------------------------------------------------------------------------
- energy-cutoff : 500.00
- volume of cell : 126.84
- direct lattice vectors reciprocal lattice vectors
- 5.030138404 0.000000000 0.000000000 0.198801687 0.000000000 0.000000000
- 0.000000000 4.963148578 -0.000078519 0.000000000 0.201484471 -0.033579296
- 0.000000000 0.846724502 5.080566315 0.000000000 0.000003114 0.196827932
-
- length of vectors
- 5.030138404 4.963148578 5.150640393 0.198801687 0.204263460 0.196827932
-
-
- FORCES acting on ions
- electron-ion (+dipol) ewald-force non-local-force convergence-correction
- -----------------------------------------------------------------------------------------------
- 0.906E+01 -.217E+01 0.136E+02 -.887E+01 0.945E+00 -.129E+02 -.456E+00 0.190E+01 -.108E+01 -.844E-04 0.577E-03 -.122E-03
- 0.906E+01 0.217E+01 -.136E+02 -.887E+01 -.945E+00 0.129E+02 -.456E+00 -.190E+01 0.108E+01 -.844E-04 -.577E-03 0.122E-03
- -.906E+01 -.217E+01 0.136E+02 0.887E+01 0.945E+00 -.129E+02 0.456E+00 0.190E+01 -.108E+01 0.844E-04 0.577E-03 -.122E-03
- -.906E+01 0.217E+01 -.136E+02 0.887E+01 -.945E+00 0.129E+02 0.456E+00 -.190E+01 0.108E+01 0.844E-04 -.577E-03 0.122E-03
- -.982E+01 -.275E+02 0.464E+01 0.961E+01 0.330E+02 -.335E+01 0.189E+00 -.525E+01 -.120E+01 -.391E-04 -.496E-03 -.544E-04
- -.982E+01 0.275E+02 -.464E+01 0.961E+01 -.330E+02 0.335E+01 0.189E+00 0.525E+01 0.120E+01 -.391E-04 0.496E-03 0.544E-04
- 0.104E+02 0.120E+02 -.237E+02 -.108E+02 -.132E+02 0.273E+02 0.451E+00 0.114E+01 -.334E+01 0.866E-05 0.276E-03 -.308E-03
- 0.104E+02 -.120E+02 0.237E+02 -.108E+02 0.132E+02 -.273E+02 0.451E+00 -.114E+01 0.334E+01 0.866E-05 -.276E-03 0.308E-03
- -.104E+02 -.120E+02 0.237E+02 0.108E+02 0.132E+02 -.273E+02 -.451E+00 -.114E+01 0.334E+01 -.866E-05 -.276E-03 0.308E-03
- -.104E+02 0.120E+02 -.237E+02 0.108E+02 -.132E+02 0.273E+02 -.451E+00 0.114E+01 -.334E+01 -.866E-05 0.276E-03 -.308E-03
- 0.982E+01 -.275E+02 0.464E+01 -.961E+01 0.330E+02 -.335E+01 -.189E+00 -.525E+01 -.120E+01 0.391E-04 -.496E-03 -.544E-04
- 0.982E+01 0.275E+02 -.464E+01 -.961E+01 -.330E+02 0.335E+01 -.189E+00 0.525E+01 0.120E+01 0.391E-04 0.496E-03 0.544E-04
- -----------------------------------------------------------------------------------------------
- -.283E-09 -.257E-09 -.214E-09 -.124E-13 0.000E+00 0.195E-13 -.833E-16 -.266E-14 -.666E-15 -.604E-13 0.121E-12 -.184E-12
-
-
- POSITION TOTAL-FORCE (eV/Angst)
- -----------------------------------------------------------------------------------
- 2.73078 4.09731 1.48222 -0.156124 0.392990 -0.227401
- 0.21571 1.28920 1.05798 -0.156124 -0.392990 0.227401
- 4.81443 4.52067 4.02250 0.156124 0.392990 -0.227401
- 2.29936 1.71256 3.59827 0.156124 -0.392990 0.227401
- 3.80990 0.66216 2.42918 -0.022784 0.298555 0.098300
- 1.29483 4.72435 0.11102 -0.022784 -0.298555 -0.098300
- 4.18419 2.95349 0.78382 0.000516 -0.079698 0.204267
- 1.66912 2.43302 1.75639 0.000516 0.079698 -0.204267
- 0.84595 2.85638 4.29667 -0.000516 0.079698 -0.204267
- 3.36102 3.37686 3.32410 -0.000516 -0.079698 0.204267
- 3.73531 1.08552 4.96947 0.022784 0.298555 0.098300
- 1.22024 5.14771 2.65131 0.022784 -0.298555 -0.098300
- -----------------------------------------------------------------------------------
- total drift: -0.000000 -0.000000 -0.000000
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
- ---------------------------------------------------
- free energy TOTEN = -347.41144759 eV
-
- energy without entropy= -347.41144759 energy(sigma->0) = -347.41144759
-
-
-
---------------------------------------------------------------------------------------------------------
-
-
- POTLOK: cpu time 0.0601: real time 0.0602
-
-
---------------------------------------------------------------------------------------------------------
-
-
- LOOP+: cpu time 7.6645: real time 8.1858
- 4ORBIT: cpu time 0.0000: real time 0.0000
-
- total amount of memory used by VASP MPI-rank0 36296. kBytes
-=======================================================================
-
- base : 30000. kBytes
- nonl-proj : 1259. kBytes
- fftplans : 1209. kBytes
- grid : 2402. kBytes
- one-center: 31. kBytes
- wavefun : 1395. kBytes
-
-
-
- General timing and accounting informations for this job:
- ========================================================
-
- Total CPU time used (sec): 8.294
- User time (sec): 8.256
- System time (sec): 0.038
- Elapsed time (sec): 9.405
-
- Maximum memory used (kb): 50464.
- Average memory used (kb): 0.
-
- Minor page faults: 13136
- Major page faults: 0
- Voluntary context switches: 287
diff --git a/mace-bench/3rdparty/SevenNet/example_inputs/data/label_2/OUTCAR_10 b/mace-bench/3rdparty/SevenNet/example_inputs/data/label_2/OUTCAR_10
deleted file mode 100644
index 59cd5a8ab1a82de3281547d2b51000cc01984f16..0000000000000000000000000000000000000000
--- a/mace-bench/3rdparty/SevenNet/example_inputs/data/label_2/OUTCAR_10
+++ /dev/null
@@ -1,2837 +0,0 @@
- vasp.6.1.0 28Jan20 (build May 27 2020 11:20:12) complex
-
- executed on LinuxIFC date 2022.09.02 23:41:40
- running on 128 total cores
- distrk: each k-point on 32 cores, 4 groups
- distr: one band on NCORE= 8 cores, 4 groups
-
-
---------------------------------------------------------------------------------------------------------
-
-
- INCAR:
- POTCAR: PAW_PBE Hf 20Jan2003
- POTCAR: PAW_PBE O 08Apr2002
- POTCAR: PAW_PBE Hf 20Jan2003
- SHA256 = 0bb2207f9a10894133f750b65504b92b8afef976ae770762e0497daaaad8168a Hf/POTCAR
- COPYR = (c) Copyright 20Jan2003 Georg Kresse
- COPYR = This file is part of the software VASP. Any use, copying, and all other rights are regul
- COPYR = If you do not have a valid VASP license, you may not use, copy or distribute this file.
- VRHFIN =Hf: 6s5d
- LEXCH = PE
- EATOM = 75.9011 eV, 5.5786 Ry
-
- TITEL = PAW_PBE Hf 20Jan2003
- LULTRA = F use ultrasoft PP ?
- IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
- RPACOR = 2.500 partial core radius
- POMASS = 178.490; ZVAL = 4.000 mass and valenz
- RCORE = 3.000 outmost cutoff radius
- RWIGS = 3.050; RWIGS = 1.614 wigner-seitz radius (au A)
- ENMAX = 220.334; ENMIN = 165.250 eV
- RCLOC = 2.212 cutoff for local pot
- LCOR = T correct aug charges
- LPAW = T paw PP
- EAUG = 335.116
- DEXC = 0.000
- RMAX = 3.077 core radius for proj-oper
- RAUG = 1.300 factor for augmentation sphere
- RDEP = 3.047 radius for radial grids
- RDEPT = 2.344 core radius for aug-charge
-
- Atomic configuration
- 16 entries
- n l j E occ.
- 1 0 0.50 -65259.4397 2.0000
- 2 0 0.50 -11157.9882 2.0000
- 2 1 1.50 -9795.2113 6.0000
- 3 0 0.50 -2541.4058 2.0000
- 3 1 1.50 -2134.4770 6.0000
- 3 2 2.50 -1653.5418 10.0000
- 4 0 0.50 -510.9575 2.0000
- 4 1 1.50 -377.5023 6.0000
- 4 2 2.50 -205.2085 10.0000
- 4 3 3.50 -15.4905 14.0000
- 5 0 0.50 -65.6020 2.0000
- 5 1 1.50 -34.2798 6.0000
- 5 2 2.50 -1.9877 3.0000
- 6 0 0.50 -4.7357 1.0000
- 6 1 1.50 -1.3606 0.0000
- 5 3 2.50 -1.3606 0.0000
- Description
- l E TYP RCUT TYP RCUT
- 2 -1.9876627 23 2.500
- 2 0.0744703 23 2.500
- 0 -4.7356889 23 2.600
- 0 3.2364747 23 2.600
- 1 -1.3605826 23 3.000
- 1 27.2116520 23 3.000
- local pseudopotential read in
- partial core-charges read in
- partial kinetic energy density read in
- atomic valenz-charges read in
- non local Contribution for L= 2 read in
- real space projection operators read in
- non local Contribution for L= 2 read in
- real space projection operators read in
- non local Contribution for L= 0 read in
- real space projection operators read in
- non local Contribution for L= 0 read in
- real space projection operators read in
- non local Contribution for L= 1 read in
- real space projection operators read in
- non local Contribution for L= 1 read in
- real space projection operators read in
- PAW grid and wavefunctions read in
-
- number of l-projection operators is LMAX = 6
- number of lm-projection operators is LMMAX = 18
-
- POTCAR: PAW_PBE O 08Apr2002
- SHA256 = 818f92134a0a090dccd8ba1447fa70422a3b330e708bb4f08108d8ae51209ddf O/POTCAR
- COPYR = (c) Copyright 08Apr2002 Georg Kresse
- COPYR = This file is part of the software VASP. Any use, copying, and all other rights are regul
- COPYR = If you do not have a valid VASP license, you may not use, copy or distribute this file.
- VRHFIN =O: s2p4
- LEXCH = PE
- EATOM = 432.3788 eV, 31.7789 Ry
-
- TITEL = PAW_PBE O 08Apr2002
- LULTRA = F use ultrasoft PP ?
- IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
- RPACOR = 1.200 partial core radius
- POMASS = 16.000; ZVAL = 6.000 mass and valenz
- RCORE = 1.520 outmost cutoff radius
- RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
- ENMAX = 400.000; ENMIN = 300.000 eV
- ICORE = 2 local potential
- LCOR = T correct aug charges
- LPAW = T paw PP
- EAUG = 605.392
- DEXC = 0.000
- RMAX = 1.553 core radius for proj-oper
- RAUG = 1.300 factor for augmentation sphere
- RDEP = 1.550 radius for radial grids
- RDEPT = 1.329 core radius for aug-charge
-
- Atomic configuration
- 4 entries
- n l j E occ.
- 1 0 0.50 -514.6923 2.0000
- 2 0 0.50 -23.9615 2.0000
- 2 1 0.50 -9.0305 4.0000
- 3 2 1.50 -9.5241 0.0000
- Description
- l E TYP RCUT TYP RCUT
- 0 -23.9615318 23 1.200
- 0 -9.5240782 23 1.200
- 1 -9.0304911 23 1.520
- 1 8.1634956 23 1.520
- 2 -9.5240782 7 1.500
- local pseudopotential read in
- partial core-charges read in
- partial kinetic energy density read in
- kinetic energy density of atom read in
- atomic valenz-charges read in
- non local Contribution for L= 0 read in
- real space projection operators read in
- non local Contribution for L= 0 read in
- real space projection operators read in
- non local Contribution for L= 1 read in
- real space projection operators read in
- non local Contribution for L= 1 read in
- real space projection operators read in
- PAW grid and wavefunctions read in
-
- number of l-projection operators is LMAX = 4
- number of lm-projection operators is LMMAX = 8
-
- Optimization of the real space projectors (new method)
-
- maximal supplied QI-value = 12.47
- optimisation between [QCUT,QGAM] = [ 11.35, 22.82] = [ 36.07,145.88] Ry
- Optimized for a Real-space Cutoff 1.66 Angstroem
-
- l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
- 2 10 11.350 48.111 0.20E-03 0.11E-03 0.41E-06
- 2 10 11.350 40.545 0.19E-03 0.10E-03 0.39E-06
- 0 11 11.350 121.658 0.22E-04 0.19E-04 0.24E-06
- 0 11 11.350 71.177 0.17E-04 0.17E-04 0.23E-06
- 1 11 11.350 14.183 0.25E-03 0.43E-03 0.12E-05
- 1 11 11.350 8.257 0.17E-03 0.29E-03 0.81E-06
- Optimization of the real space projectors (new method)
-
- maximal supplied QI-value = 24.76
- optimisation between [QCUT,QGAM] = [ 11.39, 22.77] = [ 36.31,145.25] Ry
- Optimized for a Real-space Cutoff 1.10 Angstroem
-
- l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
- 0 7 11.387 20.381 0.22E-03 0.48E-03 0.18E-06
- 0 7 11.387 15.268 0.22E-03 0.52E-03 0.19E-06
- 1 7 11.387 5.964 0.22E-03 0.73E-03 0.24E-06
- 1 7 11.387 5.382 0.19E-03 0.60E-03 0.21E-06
- PAW_PBE Hf 20Jan2003 :
- energy of atom 1 EATOM= -75.9011
- kinetic energy error for atom= 0.0007 (will be added to EATOM!!)
- PAW_PBE O 08Apr2002 :
- energy of atom 2 EATOM= -432.3788
- kinetic energy error for atom= 0.0224 (will be added to EATOM!!)
-
-
- POSCAR: name
- positions in direct lattice
- No initial velocities read in
-
- METAGGA = SCAN LMAXTAU = 0 LMIXTAU = F
-
- exchange correlation table for LEXCH = 8
- RHO(1)= 0.500 N(1) = 2000
- RHO(2)= 100.500 N(2) = 4000
-
-
-
---------------------------------------------------------------------------------------------------------
-
-
- ion position nearest neighbor table
- 1 0.675 0.468 0.210- 41 1.94 52 1.97 22 2.02 21 2.07 51 2.09 39 2.21 25 2.82 10 3.06
- 18 3.26 13 3.28 17 3.34 2 3.36 11 3.46 4 3.60 16 3.62 14 3.85
- 2 0.374 0.680 0.128- 59 1.87 28 2.01 27 2.12 29 2.15 57 2.16 51 2.27 21 2.31 20 3.14
- 6 3.30 1 3.36 19 3.38 7 3.46 4 3.48 17 3.65 3 3.72
- 3 0.492 0.895 0.820- 54 1.91 24 1.97 50 2.07 26 2.10 23 2.12 29 2.16 28 2.53 14 3.07
- 15 3.15 6 3.23 4 3.25 18 3.36 9 3.46 2 3.72 17 3.80
- 4 0.420 0.700 0.505- 21 1.97 55 1.99 24 2.10 25 2.10 26 2.18 33 2.20 59 2.26 16 3.22
- 3 3.25 20 3.26 9 3.32 2 3.48 14 3.51 1 3.60 19 3.79
- 5 0.264 0.273 0.410- 31 1.94 30 1.96 32 2.00 56 2.18 33 2.31 34 2.39 55 2.46 11 3.21
- 8 3.34 18 3.35 6 3.38 16 3.61 20 3.66 9 3.67 19 3.75
- 6 0.237 0.114 0.050- 32 1.88 23 1.90 42 2.08 40 2.11 27 2.30 29 2.39 9 3.13 3 3.23
- 18 3.29 2 3.30 5 3.38 10 3.48 19 3.74 7 3.75 11 3.76
- 7 0.076 0.634 0.031- 57 1.94 38 2.00 43 2.05 36 2.11 35 2.14 40 2.16 27 2.42 19 3.00
- 10 3.13 8 3.31 11 3.36 2 3.46 15 3.46 20 3.50 13 3.55 6 3.75
- 8 0.027 0.508 0.680- 31 1.97 36 1.99 48 2.02 34 2.07 37 2.08 38 2.11 47 2.82 19 3.23
- 11 3.29 7 3.31 5 3.34 15 3.44 14 3.46 9 3.46 10 3.51 12 3.82
- 9 0.181 0.037 0.717- 60 1.87 26 1.88 34 2.01 42 2.02 33 2.22 23 2.41 37 2.51 6 3.13
- 12 3.28 20 3.32 4 3.32 3 3.46 8 3.46 10 3.60 19 3.65 5 3.67
- 10 0.918 0.328 0.986- 41 2.06 49 2.07 40 2.08 38 2.11 42 2.14 22 2.14 37 2.35 1 3.06
- 7 3.13 11 3.26 17 3.44 12 3.45 6 3.48 8 3.51 9 3.60 13 3.70
- 11 0.977 0.461 0.326- 48 1.97 43 1.98 39 2.06 30 2.06 40 2.20 41 2.30 31 2.31 5 3.21
- 10 3.26 8 3.29 7 3.36 14 3.44 1 3.46 20 3.68 6 3.76
- 12 0.879 0.084 0.646- 37 1.92 47 1.99 44 2.13 46 2.16 60 2.16 45 2.17 49 2.32 17 3.21
- 9 3.28 14 3.29 16 3.43 10 3.45 20 3.50 15 3.51 13 3.74 8 3.82
- 13 0.828 0.023 0.242- 52 1.95 46 1.99 53 2.00 35 2.06 41 2.18 44 2.71 43 2.80 15 3.26
- 1 3.28 18 3.35 16 3.49 7 3.55 20 3.60 10 3.70 12 3.74
- 14 0.728 0.746 0.582- 47 1.88 24 2.00 48 2.03 44 2.15 54 2.20 39 2.30 25 2.38 3 3.07
- 15 3.09 12 3.29 11 3.44 8 3.46 4 3.51 16 3.81 1 3.85
- 15 0.777 0.837 0.912- 47 1.96 53 2.02 35 2.12 54 2.15 50 2.16 38 2.22 49 2.36 22 2.82
- 14 3.09 3 3.15 13 3.26 18 3.44 8 3.44 7 3.46 12 3.51 17 3.68
- 16 0.582 0.265 0.525- 25 1.96 58 2.03 44 2.04 56 2.08 52 2.17 45 2.26 55 2.50 17 3.08
- 4 3.22 12 3.43 13 3.49 18 3.53 19 3.60 5 3.61 1 3.62 14 3.81
- 17 0.623 0.335 0.858- 45 1.84 58 2.02 50 2.09 22 2.21 49 2.29 51 2.31 28 2.55 54 2.83
- 16 3.08 12 3.21 1 3.34 19 3.34 10 3.44 18 3.47 2 3.65 15 3.68
- 18 0.521 0.137 0.153- 56 1.94 51 1.98 53 1.98 32 2.12 29 2.16 50 2.32 52 2.38 1 3.26
- 6 3.29 5 3.35 13 3.35 3 3.36 15 3.44 17 3.47 16 3.53
- 19 0.308 0.453 0.805- 57 1.93 58 2.02 36 2.04 28 2.09 34 2.20 55 2.21 23 2.39 7 3.00
- 8 3.23 17 3.34 2 3.38 16 3.60 9 3.65 6 3.74 5 3.75 4 3.79
- 20 0.139 0.849 0.376- 59 1.85 27 2.18 43 2.21 33 2.24 60 2.26 46 2.39 30 2.57 31 2.88
- 2 3.14 4 3.26 9 3.32 7 3.50 12 3.50 13 3.60 5 3.66 11 3.68
- 21 0.514 0.688 0.311- 4 1.97 1 2.07 2 2.31
- 22 0.723 0.508 0.002- 1 2.02 10 2.14 17 2.21 15 2.82
- 23 0.329 0.142 0.874- 6 1.90 3 2.12 19 2.39 9 2.41
- 24 0.535 0.865 0.603- 3 1.97 14 2.00 4 2.10
- 25 0.606 0.522 0.519- 16 1.96 4 2.10 14 2.38 1 2.82
- 26 0.329 0.835 0.729- 9 1.88 3 2.10 4 2.18
- 27 0.182 0.865 0.142- 2 2.12 20 2.18 6 2.30 7 2.42
- 28 0.420 0.621 0.906- 2 2.01 19 2.09 3 2.53 17 2.55
- 29 0.450 0.902 0.055- 2 2.15 18 2.16 3 2.16 6 2.39
- 30 0.103 0.210 0.365- 5 1.96 11 2.06 20 2.57
- 31 0.126 0.505 0.490- 5 1.94 8 1.97 11 2.31 20 2.88
- 32 0.316 0.247 0.192- 6 1.88 5 2.00 18 2.12
- 33 0.283 0.980 0.489- 4 2.20 9 2.22 20 2.24 5 2.31
- 34 0.199 0.290 0.668- 9 2.01 8 2.07 19 2.20 5 2.39
- 35 0.927 0.898 0.035- 13 2.06 15 2.12 7 2.14
- 36 0.130 0.644 0.807- 8 1.99 19 2.04 7 2.11
- 37 0.961 0.275 0.725- 12 1.92 8 2.08 10 2.35 9 2.51
- 38 0.942 0.574 0.903- 7 2.00 10 2.11 8 2.11 15 2.22
- 39 0.790 0.636 0.333- 11 2.06 1 2.21 14 2.30
- 40 0.076 0.361 0.099- 10 2.08 6 2.11 7 2.16 11 2.20
- 41 0.850 0.299 0.195- 1 1.94 10 2.06 13 2.18 11 2.30
- 42 0.086 0.086 0.923- 9 2.02 6 2.08 10 2.14
- 43 0.022 0.682 0.256- 11 1.98 7 2.05 20 2.21 13 2.80
- 44 0.729 0.021 0.523- 16 2.04 12 2.13 14 2.15 13 2.71
- 45 0.718 0.345 0.686- 17 1.84 12 2.17 16 2.26
- 46 0.929 0.077 0.412- 13 1.99 12 2.16 20 2.39
- 47 0.829 0.859 0.708- 14 1.88 15 1.96 12 1.99 8 2.82
- 48 0.894 0.527 0.532- 11 1.97 8 2.02 14 2.03
- 49 0.817 0.138 0.901- 10 2.07 17 2.29 12 2.32 15 2.36
- 50 0.604 0.069 0.904- 3 2.07 17 2.09 15 2.16 18 2.32
- 51 0.526 0.390 0.100- 18 1.98 1 2.09 2 2.27 17 2.31
- 52 0.673 0.239 0.302- 13 1.95 1 1.97 16 2.17 18 2.38
- 53 0.694 0.945 0.123- 18 1.98 13 2.00 15 2.02
- 54 0.651 0.692 0.797- 3 1.91 15 2.15 14 2.20 17 2.83
- 55 0.357 0.490 0.574- 4 1.99 19 2.21 5 2.46 16 2.50
- 56 0.475 0.166 0.365- 18 1.94 16 2.08 5 2.18
- 57 0.261 0.509 0.017- 19 1.93 7 1.94 2 2.16
- 58 0.487 0.280 0.728- 17 2.02 19 2.02 16 2.03
- 59 0.297 0.667 0.314- 20 1.85 2 1.87 4 2.26
- 60 0.076 0.898 0.622- 9 1.87 12 2.16 20 2.26
-
- LATTYP: Found a triclinic cell.
- ALAT = 13.3740773175
- B/A-ratio = 0.8409539309
- C/A-ratio = 1.3935484075
- COS(alpha) = 0.0067163096
- COS(beta) = 0.6343190127
- COS(gamma) = 0.7387955733
-
- Lattice vectors:
-
- A1 = ( 5.5939210000, -6.6389640000, -10.1734040000)
- A2 = ( -1.2039270000, -9.9584460000, -5.0867020000)
- A3 = ( 8.3908820000, 6.6389640000, -15.2601060000)
-
-
-Analysis of symmetry for initial positions (statically):
-=====================================================================
- Subroutine PRICEL returns:
- Original cell was already a primitive cell.
-
-
- Routine SETGRP: Setting up the symmetry group for a
- triclinic supercell.
-
-
- Subroutine GETGRP returns: Found 1 space group operations
- (whereof 1 operations were pure point group operations)
- out of a pool of 2 trial point group operations.
-
-
-The static configuration has the point symmetry C_1 .
-
-
-Analysis of symmetry for dynamics (positions and initial velocities):
-=====================================================================
- Subroutine PRICEL returns:
- Original cell was already a primitive cell.
-
-
- Routine SETGRP: Setting up the symmetry group for a
- triclinic supercell.
-
-
- Subroutine GETGRP returns: Found 1 space group operations
- (whereof 1 operations were pure point group operations)
- out of a pool of 2 trial point group operations.
-
-
-The dynamic configuration has the point symmetry C_1 .
-
-
-Analysis of constrained symmetry for selective dynamics:
-=====================================================================
- Subroutine PRICEL returns:
- Original cell was already a primitive cell.
-
-
- Routine SETGRP: Setting up the symmetry group for a
- triclinic supercell.
-
-
- Subroutine GETGRP returns: Found 1 space group operations
- (whereof 1 operations were pure point group operations)
- out of a pool of 2 trial point group operations.
-
-
-The constrained configuration has the point symmetry C_1 .
-
-
- Subroutine INISYM returns: Found 1 space group operations
- (whereof 1 operations are pure point group operations),
- and found 1 'primitive' translations
-
-
-----------------------------------------------------------------------------------------
-
- Primitive cell
-
- volume of cell : 675.5585
-
- direct lattice vectors reciprocal lattice vectors
- 4.000887000 -9.958446000 0.000000000 0.024994456 -0.090375547 -0.025574821
- 5.204814000 0.000000000 5.086702000 0.074983367 0.030125180 0.119866570
- -6.797848000 -3.319482000 5.086702000 -0.074983367 -0.030125180 0.076724463
-
- length of vectors
- 10.732089429 7.277679988 9.116152446 0.097193281 0.144561497 0.111430135
-
- position of ions in fractional coordinates (direct lattice)
- 0.674552860 0.468004020 0.209761180
- 0.374398440 0.680423700 0.128229320
- 0.492375920 0.894932070 0.819586940
- 0.419592980 0.700424620 0.504709030
- 0.264197910 0.273040320 0.410072500
- 0.237187840 0.113551360 0.049571870
- 0.076127980 0.633674240 0.030556090
- 0.027134090 0.508047790 0.680308880
- 0.180726900 0.036988250 0.716678190
- 0.918437730 0.328202690 0.986206070
- 0.976583100 0.461207560 0.326014370
- 0.878873510 0.083991520 0.646231640
- 0.828145230 0.022919720 0.241936550
- 0.727681440 0.746102410 0.582342580
- 0.777055610 0.836782390 0.912219060
- 0.581571970 0.265442550 0.525224690
- 0.622688880 0.334790090 0.858083680
- 0.521387560 0.137162350 0.152773430
- 0.307637830 0.452870020 0.804868460
- 0.139469120 0.848745970 0.375886940
- 0.514296690 0.688125280 0.310643120
- 0.722523880 0.508198950 0.001510970
- 0.329215610 0.142404370 0.873576740
- 0.535269090 0.865020670 0.602883410
- 0.606159120 0.521764680 0.519344720
- 0.329114580 0.835369900 0.728590970
- 0.182357310 0.865039110 0.142200510
- 0.419681010 0.620858660 0.905738760
- 0.449531410 0.902112550 0.055159600
- 0.102715300 0.209832420 0.364586400
- 0.126143200 0.504951940 0.490326770
- 0.315899710 0.247311090 0.191626610
- 0.282971370 0.979696920 0.488803550
- 0.198958700 0.289644570 0.667732890
- 0.927234430 0.898304870 0.035127270
- 0.130136530 0.644350930 0.806635910
- 0.961341400 0.275114550 0.725425190
- 0.941971880 0.573764050 0.903326520
- 0.790406860 0.636276430 0.333011990
- 0.076299540 0.361412150 0.099093710
- 0.850035730 0.299301640 0.195087130
- 0.086104010 0.086134040 0.923154190
- 0.021533430 0.682457120 0.255697870
- 0.729149590 0.020562730 0.522513020
- 0.718000240 0.345431010 0.685814920
- 0.928619590 0.076823570 0.411853220
- 0.828925700 0.859389000 0.707680650
- 0.893874120 0.526661240 0.532251790
- 0.817480460 0.137815400 0.900799680
- 0.604147540 0.068941610 0.903790450
- 0.525746840 0.390214500 0.100074070
- 0.673467490 0.239323280 0.301685050
- 0.694352870 0.944678350 0.123236380
- 0.651208810 0.692387200 0.797017770
- 0.357174190 0.489850660 0.574434980
- 0.475029650 0.165552480 0.365025240
- 0.260967260 0.508909130 0.017030900
- 0.487008890 0.280358620 0.727917640
- 0.297231380 0.666806520 0.314437900
- 0.075690410 0.897785850 0.622319810
-
- ion indices of the primitive-cell ions
- primitive index ion index
- 1 1
- 2 2
- 3 3
- 4 4
- 5 5
- 6 6
- 7 7
- 8 8
- 9 9
- 10 10
- 11 11
- 12 12
- 13 13
- 14 14
- 15 15
- 16 16
- 17 17
- 18 18
- 19 19
- 20 20
- 21 21
- 22 22
- 23 23
- 24 24
- 25 25
- 26 26
- 27 27
- 28 28
- 29 29
- 30 30
- 31 31
- 32 32
- 33 33
- 34 34
- 35 35
- 36 36
- 37 37
- 38 38
- 39 39
- 40 40
- 41 41
- 42 42
- 43 43
- 44 44
- 45 45
- 46 46
- 47 47
- 48 48
- 49 49
- 50 50
- 51 51
- 52 52
- 53 53
- 54 54
- 55 55
- 56 56
- 57 57
- 58 58
- 59 59
- 60 60
-
-----------------------------------------------------------------------------------------
-
-
-
- KPOINTS: Auto k-point
-
-Automatic generation of k-mesh.
-Space group operators:
- irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z
- 1 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
-
- Subroutine IBZKPT returns following result:
- ===========================================
-
- Found 4 irreducible k-points:
-
- Following reciprocal coordinates:
- Coordinates Weight
- 0.250000 0.250000 0.250000 2.000000
- -0.250000 0.250000 0.250000 2.000000
- 0.250000 -0.250000 0.250000 2.000000
- -0.250000 -0.250000 0.250000 2.000000
-
- Following cartesian coordinates:
- Coordinates Weight
- 0.006249 -0.022594 0.042754 2.000000
- -0.006249 0.022594 0.055541 2.000000
- -0.031243 -0.037656 -0.017179 2.000000
- -0.043740 0.007531 -0.004392 2.000000
-
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
- Dimension of arrays:
- k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 192
- number of dos NEDOS = 301 number of ions NIONS = 60
- non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
- total plane-waves NPLWV = 302400
- max r-space proj IRMAX = 8618 max aug-charges IRDMAX= 240626
- dimension x,y,z NGX = 80 NGY = 54 NGZ = 70
- dimension x,y,z NGXF= 160 NGYF= 108 NGZF= 140
- support grid NGXF= 320 NGYF= 216 NGZF= 280
- ions per type = 20 40
- NGX,Y,Z is equivalent to a cutoff of 12.39, 12.34, 12.77 a.u.
- NGXF,Y,Z is equivalent to a cutoff of 24.78, 24.67, 25.53 a.u.
-
- SYSTEM = HfO2_p21c
- POSCAR = name
-
- Startparameter for this run:
- NWRITE = 2 write-flag & timer
- PREC = accura normal or accurate (medium, high low for compatibility)
- ISTART = 0 job : 0-new 1-cont 2-samecut
- ICHARG = 2 charge: 1-file 2-atom 10-const
- ISPIN = 1 spin polarized calculation?
- LNONCOLLINEAR = F non collinear calculations
- LSORBIT = F spin-orbit coupling
- INIWAV = 1 electr: 0-lowe 1-rand 2-diag
- LASPH = F aspherical Exc in radial PAW
- METAGGA= F non-selfconsistent MetaGGA calc.
-
- Electronic Relaxation 1
- ENCUT = 500.0 eV 36.75 Ry 6.06 a.u. 19.57 13.27 16.62*2*pi/ulx,y,z
- ENINI = 500.0 initial cutoff
- ENAUG = 605.4 eV augmentation charge cutoff
- NELM = 100; NELMIN= 2; NELMDL= -5 # of ELM steps
- EDIFF = 0.1E-03 stopping-criterion for ELM
- LREAL = T real-space projection
- NLSPLINE = F spline interpolate recip. space projectors
- LCOMPAT= F compatible to vasp.4.4
- GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
- LMAXPAW = -100 max onsite density
- LMAXMIX = 2 max onsite mixed and CHGCAR
- VOSKOWN= 0 Vosko Wilk Nusair interpolation
- ROPT = -0.00025 -0.00025
- Ionic relaxation
- EDIFFG = -.2E-02 stopping-criterion for IOM
- NSW = 0 number of steps for IOM
- NBLOCK = 1; KBLOCK = 1 inner block; outer block
- IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
- NFREE = 1 steps in history (QN), initial steepest desc. (CG)
- ISIF = 3 stress and relaxation
- IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
- ISYM = 1 0-nonsym 1-usesym 2-fastsym
- LCORR = T Harris-Foulkes like correction to forces
-
- POTIM = 0.5000 time-step for ionic-motion
- TEIN = 0.0 initial temperature
- TEBEG = 0.0; TEEND = 0.0 temperature during run
- SMASS = -3.00 Nose mass-parameter (am)
- estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.263E-26a.u.
- SCALEE = 1.0000 scale energy and forces
- NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
- PSTRESS= 0.0 pullay stress
-
- Mass of Ions in am
- POMASS = 178.49 16.00
- Ionic Valenz
- ZVAL = 4.00 6.00
- Atomic Wigner-Seitz radii
- RWIGS = -1.00 -1.00
- virtual crystal weights
- VCA = 1.00 1.00
- NELECT = 320.0000 total number of electrons
- NUPDOWN= -1.0000 fix difference up-down
-
- DOS related values:
- EMIN = 10.00; EMAX =-10.00 energy-range for DOS
- EFERMI = 0.00
- ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
-
- Electronic relaxation 2 (details)
- IALGO = 68 algorithm
- LDIAG = T sub-space diagonalisation (order eigenvalues)
- LSUBROT= F optimize rotation matrix (better conditioning)
- TURBO = 0 0=normal 1=particle mesh
- IRESTART = 0 0=no restart 2=restart with 2 vectors
- NREBOOT = 0 no. of reboots
- NMIN = 0 reboot dimension
- EREF = 0.00 reference energy to select bands
- IMIX = 4 mixing-type and parameters
- AMIX = 0.40; BMIX = 1.00
- AMIX_MAG = 1.60; BMIX_MAG = 1.00
- AMIN = 0.10
- WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
-
- Intra band minimization:
- WEIMIN = 0.0000 energy-eigenvalue tresh-hold
- EBREAK = 0.13E-06 absolut break condition
- DEPER = 0.30 relativ break condition
-
- TIME = 0.40 timestep for ELM
-
- volume/ion in A,a.u. = 11.26 75.98
- Fermi-wavevector in a.u.,A,eV,Ry = 1.276156 2.411586 22.158104 1.628575
- Thomas-Fermi vector in A = 2.408828
-
- Write flags
- LWAVE = F write WAVECAR
- LDOWNSAMPLE = F k-point downsampling of WAVECAR
- LCHARG = F write CHGCAR
- LVTOT = F write LOCPOT, total local potential
- LVHAR = F write LOCPOT, Hartree potential only
- LELF = F write electronic localiz. function (ELF)
- LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
-
-
- Dipole corrections
- LMONO = F monopole corrections only (constant potential shift)
- LDIPOL = F correct potential (dipole corrections)
- IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
- EPSILON= 1.0000000 bulk dielectric constant
-
- Exchange correlation treatment:
- GGA = -- GGA type
- LEXCH = 8 internal setting for exchange type
- VOSKOWN= 0 Vosko Wilk Nusair interpolation
- LHFCALC = F Hartree Fock is set to
- LHFONE = F Hartree Fock one center treatment
- AEXX = 0.0000 exact exchange contribution
-
- Linear response parameters
- LEPSILON= F determine dielectric tensor
- LRPA = F only Hartree local field effects (RPA)
- LNABLA = F use nabla operator in PAW spheres
- LVEL = F velocity operator in full k-point grid
- LINTERFAST= F fast interpolation
- KINTER = 0 interpolate to denser k-point grid
- CSHIFT =0.1000 complex shift for real part using Kramers Kronig
- OMEGAMAX= -1.0 maximum frequency
- DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
- RTIME = -0.100 relaxation time in fs
- (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
- DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
-
- Orbital magnetization related:
- ORBITALMAG= F switch on orbital magnetization
- LCHIMAG = F perturbation theory with respect to B field
- DQ = 0.001000 dq finite difference perturbation B field
- LLRAUG = F two centre corrections for induced B field
-
-
-
---------------------------------------------------------------------------------------------------------
-
-
- Static calculation
- charge density and potential will be updated during run
- non-spin polarized calculation
- RMM-DIIS sequential band-by-band and
- variant of blocked Davidson during initial phase
- perform sub-space diagonalisation
- before iterative eigenvector-optimisation
- modified Broyden-mixing scheme, WC = 100.0
- initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
- Hartree-type preconditioning will be used
- using additional bands 32
- real space projection scheme for non local part
- use partial core corrections
- calculate Harris-corrections to forces
- (improved forces if not selfconsistent)
- use gradient corrections
- use of overlap-Matrix (Vanderbilt PP)
- Gauss-broadening in eV SIGMA = 0.05
-
-
---------------------------------------------------------------------------------------------------------
-
-
- energy-cutoff : 500.00
- volume of cell : 675.56
- direct lattice vectors reciprocal lattice vectors
- 4.000887000 -9.958446000 0.000000000 0.024994456 -0.090375547 -0.025574821
- 5.204814000 0.000000000 5.086702000 0.074983367 0.030125180 0.119866570
- -6.797848000 -3.319482000 5.086702000 -0.074983367 -0.030125180 0.076724463
-
- length of vectors
- 10.732089429 7.277679988 9.116152446 0.097193281 0.144561497 0.111430135
-
-
-
- k-points in units of 2pi/SCALE and weight: Auto k-point
- 0.00624861 -0.02259389 0.04275405 0.250
- -0.00624861 0.02259389 0.05554146 0.250
- -0.03124307 -0.03765648 -0.01717923 0.250
- -0.04374030 0.00753130 -0.00439182 0.250
-
- k-points in reciprocal lattice and weights: Auto k-point
- 0.25000000 0.25000000 0.25000000 0.250
- -0.25000000 0.25000000 0.25000000 0.250
- 0.25000000 -0.25000000 0.25000000 0.250
- -0.25000000 -0.25000000 0.25000000 0.250
-
- position of ions in fractional coordinates (direct lattice)
- 0.67455286 0.46800402 0.20976118
- 0.37439844 0.68042370 0.12822932
- 0.49237592 0.89493207 0.81958694
- 0.41959298 0.70042462 0.50470903
- 0.26419791 0.27304032 0.41007250
- 0.23718784 0.11355136 0.04957187
- 0.07612798 0.63367424 0.03055609
- 0.02713409 0.50804779 0.68030888
- 0.18072690 0.03698825 0.71667819
- 0.91843773 0.32820269 0.98620607
- 0.97658310 0.46120756 0.32601437
- 0.87887351 0.08399152 0.64623164
- 0.82814523 0.02291972 0.24193655
- 0.72768144 0.74610241 0.58234258
- 0.77705561 0.83678239 0.91221906
- 0.58157197 0.26544255 0.52522469
- 0.62268888 0.33479009 0.85808368
- 0.52138756 0.13716235 0.15277343
- 0.30763783 0.45287002 0.80486846
- 0.13946912 0.84874597 0.37588694
- 0.51429669 0.68812528 0.31064312
- 0.72252388 0.50819895 0.00151097
- 0.32921561 0.14240437 0.87357674
- 0.53526909 0.86502067 0.60288341
- 0.60615912 0.52176468 0.51934472
- 0.32911458 0.83536990 0.72859097
- 0.18235731 0.86503911 0.14220051
- 0.41968101 0.62085866 0.90573876
- 0.44953141 0.90211255 0.05515960
- 0.10271530 0.20983242 0.36458640
- 0.12614320 0.50495194 0.49032677
- 0.31589971 0.24731109 0.19162661
- 0.28297137 0.97969692 0.48880355
- 0.19895870 0.28964457 0.66773289
- 0.92723443 0.89830487 0.03512727
- 0.13013653 0.64435093 0.80663591
- 0.96134140 0.27511455 0.72542519
- 0.94197188 0.57376405 0.90332652
- 0.79040686 0.63627643 0.33301199
- 0.07629954 0.36141215 0.09909371
- 0.85003573 0.29930164 0.19508713
- 0.08610401 0.08613404 0.92315419
- 0.02153343 0.68245712 0.25569787
- 0.72914959 0.02056273 0.52251302
- 0.71800024 0.34543101 0.68581492
- 0.92861959 0.07682357 0.41185322
- 0.82892570 0.85938900 0.70768065
- 0.89387412 0.52666124 0.53225179
- 0.81748046 0.13781540 0.90079968
- 0.60414754 0.06894161 0.90379045
- 0.52574684 0.39021450 0.10007407
- 0.67346749 0.23932328 0.30168505
- 0.69435287 0.94467835 0.12323638
- 0.65120881 0.69238720 0.79701777
- 0.35717419 0.48985066 0.57443498
- 0.47502965 0.16555248 0.36502524
- 0.26096726 0.50890913 0.01703090
- 0.48700889 0.28035862 0.72791764
- 0.29723138 0.66680652 0.31443790
- 0.07569041 0.89778585 0.62231981
-
- position of ions in cartesian coordinates (Angst):
- 3.70875903 -7.41379669 3.44758960
- 4.16772122 -4.15408157 4.11337693
- 1.05646794 -7.62390311 8.72124728
- 1.89338870 -5.85386657 6.13015575
- -0.30946046 -3.99222890 3.47479135
- 1.20299342 -2.52657523 0.82975926
- 3.39502035 -0.85954677 3.37874175
- -1.87178168 -2.52848645 6.04481625
- -3.95628453 -4.17875943 3.83367659
- -1.32127943-12.41990584 6.68600567
- 4.09150206-10.80744890 4.00436337
- -0.43955062-10.89736869 3.71442761
- 1.78796047 -9.05014358 1.34724492
- 2.83601914 -9.17965204 6.75740379
- 1.26308187-10.76636108 8.89664917
- 0.13798523 -7.53502696 4.02188863
- -1.59929444 -9.04940692 6.06779339
- 1.76138667 -5.69933851 1.47481691
- -1.88344504 -5.73534108 6.39774084
- 2.42034281 -2.63664563 6.22934267
- 3.52750232 -6.15277006 5.08043722
- 5.52554606 -7.20023068 2.59274247
- -3.88009918 -6.17829814 5.16799314
- 2.54551305 -7.33170896 7.46679062
- 1.61043579 -7.76035831 5.29581327
- 0.71184453 -5.69601438 7.95540289
- 4.26530121 -2.28802746 5.12352779
- -1.24652428 -7.18595419 7.76534615
- 6.11888583 -4.65973557 4.86935816
- -0.97531190 -2.23312276 2.92189736
- -0.20030124 -2.88382113 5.06268620
- 1.24843870 -3.78197129 2.23274528
- 2.90846449 -4.44052969 7.46982428
- -2.23558930 -4.19784678 4.86989384
- 8.14648010 -9.35041834 4.74809113
- -1.60900002 -3.97357099 7.38073766
- 0.34680819-11.98150228 5.08944750
- 0.61438183-12.37915222 7.51351956
- 4.21026411 -8.97665134 4.93048134
- 1.51272488 -1.08876464 2.34245608
- 3.63253361 -9.11262313 2.51480835
- -5.48265779 -3.92185585 5.13394846
- 1.90001994 -1.06322398 4.77211486
- -0.52769379 -8.99566938 2.76246450
- 0.00847640 -9.42671690 5.24564073
- 1.31543885-10.61474739 2.48575321
- 2.97869246-10.60394500 7.97121632
- 2.69929638-10.66839739 5.38637503
- -2.13554883-11.13102334 5.28312540
- -3.36787581 -9.01648678 4.94799812
- 3.45415927 -5.56781559 2.49395185
- 1.88929137 -7.70812773 2.75194815
- 6.85716029 -7.32375651 5.43216399
- 0.79115380 -9.13071391 7.57615924
- 0.07367347 -5.46372646 5.41370389
- 0.28082372 -5.94225183 2.69889075
- 3.57710441 -2.65536213 2.67530020
- -1.54059147 -7.26616124 5.12880087
- 2.52229203 -4.00373360 4.99129795
- 0.74520166 -2.81953827 7.73232450
-
-
-
---------------------------------------------------------------------------------------------------------
-
-
- k-point 1 : 0.2500 0.2500 0.2500 plane waves: 17150
- k-point 2 : -0.2500 0.2500 0.2500 plane waves: 17154
- k-point 3 : 0.2500-0.2500 0.2500 plane waves: 17136
- k-point 4 : -0.2500-0.2500 0.2500 plane waves: 17147
-
- maximum and minimum number of plane-waves per node : 2169 2119
-
- maximum number of plane-waves: 17154
- maximum index in each direction:
- IXMAX= 19 IYMAX= 13 IZMAX= 16
- IXMIN= -19 IYMIN= -13 IZMIN= -16
-
-
- real space projection operators:
- total allocation : 29382.80 KBytes
- max/ min on nodes : 3686.08 3644.30
-
-
- parallel 3D FFT for wavefunctions:
- minimum data exchange during FFTs selected (reduces bandwidth)
- parallel 3D FFT for charge:
- minimum data exchange during FFTs selected (reduces bandwidth)
-
-
- total amount of memory used by VASP MPI-rank0 70248. kBytes
-=======================================================================
-
- base : 30000. kBytes
- nonlr-proj: 13317. kBytes
- fftplans : 12220. kBytes
- grid : 7620. kBytes
- one-center: 124. kBytes
- wavefun : 6967. kBytes
-
- INWAV: cpu time 0.0001: real time 0.0001
- Broyden mixing: mesh for mixing (old mesh)
- NGX = 39 NGY = 27 NGZ = 33
- (NGX =160 NGY =108 NGZ =140)
- gives a total of 34749 points
-
- initial charge density was supplied:
- charge density of overlapping atoms calculated
- number of electron 320.0000000 magnetization
- keeping initial charge density in first step
-
-
---------------------------------------------------------------------------------------------------------
-
-
- Maximum index for non-local projection operator 1078
- Maximum index for augmentation-charges 7423 (set IRDMAX)
-
-
---------------------------------------------------------------------------------------------------------
-
-
- First call to EWALD: gamma= 0.202
- Maximum number of real-space cells 2x 3x 3
- Maximum number of reciprocal cells 3x 2x 3
-
- FEWALD: cpu time 0.0086: real time 0.0086
-
-
---------------------------------------- Iteration 1( 1) ---------------------------------------
-
-
- POTLOK: cpu time 0.7425: real time 0.7462
- SETDIJ: cpu time 0.5238: real time 0.5250
- EDDAV: cpu time 3.7774: real time 3.7839
- DOS: cpu time 0.0047: real time 0.0047
- --------------------------------------------
- LOOP: cpu time 5.0485: real time 5.0600
-
- eigenvalue-minimisations : 1536
- total energy-change (2. order) : 0.8611099E+03 (-0.1706359E+05)
- number of electron 320.0000000 magnetization
- augmentation part 320.0000000 magnetization
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1220.71312998
- Ewald energy TEWEN = -15275.91497308
- -Hartree energ DENC = -4817.34678545
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 370.93774932
- PAW double counting = 15981.24210537 -16098.14758052
- entropy T*S EENTRO = -0.02222157
- eigenvalues EBANDS = 667.38403424
- atomic energy EATOM = 18812.26446832
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = 861.10992659 eV
-
- energy without entropy = 861.13214817 energy(sigma->0) = 861.12103738
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 2) ---------------------------------------
-
-
- EDDAV: cpu time 4.2812: real time 4.3201
- DOS: cpu time 0.0015: real time 0.0015
- --------------------------------------------
- LOOP: cpu time 4.2827: real time 4.3216
-
- eigenvalue-minimisations : 1920
- total energy-change (2. order) :-0.2574257E+04 (-0.2497538E+04)
- number of electron 320.0000000 magnetization
- augmentation part 320.0000000 magnetization
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1220.71312998
- Ewald energy TEWEN = -15275.91497308
- -Hartree energ DENC = -4817.34678545
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 370.93774932
- PAW double counting = 15981.24210537 -16098.14758052
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -1906.89491662
- atomic energy EATOM = 18812.26446832
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -1713.14680270 eV
-
- energy without entropy = -1713.14680270 energy(sigma->0) = -1713.14680270
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 3) ---------------------------------------
-
-
- EDDAV: cpu time 4.1247: real time 4.1623
- DOS: cpu time 0.0018: real time 0.0018
- --------------------------------------------
- LOOP: cpu time 4.1266: real time 4.1641
-
- eigenvalue-minimisations : 1792
- total energy-change (2. order) :-0.1771953E+03 (-0.1760921E+03)
- number of electron 320.0000000 magnetization
- augmentation part 320.0000000 magnetization
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1220.71312998
- Ewald energy TEWEN = -15275.91497308
- -Hartree energ DENC = -4817.34678545
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 370.93774932
- PAW double counting = 15981.24210537 -16098.14758052
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -2084.09025679
- atomic energy EATOM = 18812.26446832
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -1890.34214286 eV
-
- energy without entropy = -1890.34214286 energy(sigma->0) = -1890.34214286
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 4) ---------------------------------------
-
-
- EDDAV: cpu time 4.2826: real time 4.3198
- DOS: cpu time 0.0019: real time 0.0019
- --------------------------------------------
- LOOP: cpu time 4.2845: real time 4.3217
-
- eigenvalue-minimisations : 1872
- total energy-change (2. order) :-0.3944785E+01 (-0.3932303E+01)
- number of electron 320.0000000 magnetization
- augmentation part 320.0000000 magnetization
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1220.71312998
- Ewald energy TEWEN = -15275.91497308
- -Hartree energ DENC = -4817.34678545
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 370.93774932
- PAW double counting = 15981.24210537 -16098.14758052
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -2088.03504208
- atomic energy EATOM = 18812.26446832
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -1894.28692816 eV
-
- energy without entropy = -1894.28692816 energy(sigma->0) = -1894.28692816
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 5) ---------------------------------------
-
-
- EDDAV: cpu time 4.1282: real time 4.1331
- DOS: cpu time 0.0017: real time 0.0017
- CHARGE: cpu time 0.9895: real time 0.9907
- MIXING: cpu time 0.0157: real time 0.0166
- --------------------------------------------
- LOOP: cpu time 5.1351: real time 5.1421
-
- eigenvalue-minimisations : 1792
- total energy-change (2. order) :-0.9074758E-01 (-0.9059207E-01)
- number of electron 320.0000001 magnetization
- augmentation part 33.5426177 magnetization
-
- Broyden mixing:
- rms(total) = 0.12597E+02 rms(broyden)= 0.12597E+02
- rms(prec ) = 0.13585E+02
- weight for this iteration 100.00
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1220.71312998
- Ewald energy TEWEN = -15275.91497308
- -Hartree energ DENC = -4817.34678545
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 370.93774932
- PAW double counting = 15981.24210537 -16098.14758052
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -2088.12578966
- atomic energy EATOM = 18812.26446832
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -1894.37767574 eV
-
- energy without entropy = -1894.37767574 energy(sigma->0) = -1894.37767574
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 6) ---------------------------------------
-
-
- POTLOK: cpu time 0.7205: real time 0.7490
- SETDIJ: cpu time 0.4749: real time 0.4750
- EDDIAG: cpu time 0.8769: real time 0.8781
- RMM-DIIS: cpu time 4.6265: real time 4.6323
- ORTHCH: cpu time 0.0242: real time 0.0242
- DOS: cpu time 0.0012: real time 0.0012
- CHARGE: cpu time 0.9743: real time 0.9753
- MIXING: cpu time 0.0120: real time 0.0120
- --------------------------------------------
- LOOP: cpu time 7.7105: real time 7.7470
-
- eigenvalue-minimisations : 1569
- total energy-change (2. order) : 0.1877872E+03 (-0.3349325E+02)
- number of electron 320.0000001 magnetization
- augmentation part 29.9704023 magnetization
-
- Broyden mixing:
- rms(total) = 0.69567E+01 rms(broyden)= 0.69565E+01
- rms(prec ) = 0.70962E+01
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.7726
- 1.7726
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1220.71312998
- Ewald energy TEWEN = -15275.91497308
- -Hartree energ DENC = -5660.50434172
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 491.69848413
- PAW double counting = 23059.85260496 -23188.54881947
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -1166.15099421
- atomic energy EATOM = 18812.26446832
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -1706.59044111 eV
-
- energy without entropy = -1706.59044111 energy(sigma->0) = -1706.59044111
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 7) ---------------------------------------
-
-
- POTLOK: cpu time 0.7187: real time 0.7478
- SETDIJ: cpu time 0.4783: real time 0.4784
- EDDIAG: cpu time 0.8708: real time 0.8717
- RMM-DIIS: cpu time 4.8897: real time 4.8943
- ORTHCH: cpu time 0.0226: real time 0.0225
- DOS: cpu time 0.0064: real time 0.0064
- CHARGE: cpu time 0.9742: real time 0.9760
- MIXING: cpu time 0.0089: real time 0.0089
- --------------------------------------------
- LOOP: cpu time 7.9697: real time 8.0061
-
- eigenvalue-minimisations : 1735
- total energy-change (2. order) :-0.1491250E+02 (-0.1577880E+02)
- number of electron 320.0000001 magnetization
- augmentation part 27.7745891 magnetization
-
- Broyden mixing:
- rms(total) = 0.21858E+01 rms(broyden)= 0.21850E+01
- rms(prec ) = 0.24465E+01
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.6811
- 1.6811 1.6811
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1220.71312998
- Ewald energy TEWEN = -15275.91497308
- -Hartree energ DENC = -5929.29178537
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 504.39545662
- PAW double counting = 32779.52179590 -32914.03507740
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -919.15595140
- atomic energy EATOM = 18812.26446832
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -1721.50293644 eV
-
- energy without entropy = -1721.50293644 energy(sigma->0) = -1721.50293644
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 8) ---------------------------------------
-
-
- POTLOK: cpu time 0.7451: real time 0.7457
- SETDIJ: cpu time 0.4759: real time 0.4775
- EDDIAG: cpu time 0.8631: real time 0.8640
- RMM-DIIS: cpu time 4.7916: real time 4.7964
- ORTHCH: cpu time 0.0228: real time 0.0228
- DOS: cpu time 0.0012: real time 0.0012
- CHARGE: cpu time 0.9721: real time 0.9730
- MIXING: cpu time 0.0090: real time 0.0090
- --------------------------------------------
- LOOP: cpu time 7.8807: real time 7.8894
-
- eigenvalue-minimisations : 1653
- total energy-change (2. order) : 0.1636736E+01 (-0.6713393E+01)
- number of electron 320.0000001 magnetization
- augmentation part 29.5156632 magnetization
-
- Broyden mixing:
- rms(total) = 0.11350E+01 rms(broyden)= 0.11346E+01
- rms(prec ) = 0.13271E+01
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.4670
- 2.1991 1.1010 1.1010
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1220.71312998
- Ewald energy TEWEN = -15275.91497308
- -Hartree energ DENC = -5593.42534511
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 473.61967395
- PAW double counting = 34918.69073875 -35051.59531128
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -1224.21858243
- atomic energy EATOM = 18812.26446832
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -1719.86620091 eV
-
- energy without entropy = -1719.86620091 energy(sigma->0) = -1719.86620091
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 9) ---------------------------------------
-
-
- POTLOK: cpu time 0.7444: real time 0.7458
- SETDIJ: cpu time 0.4343: real time 0.4773
- EDDIAG: cpu time 0.8619: real time 0.8628
- RMM-DIIS: cpu time 5.0445: real time 5.0493
- ORTHCH: cpu time 0.0224: real time 0.0224
- DOS: cpu time 0.0015: real time 0.0015
- CHARGE: cpu time 0.9734: real time 0.9745
- MIXING: cpu time 0.0090: real time 0.0090
- --------------------------------------------
- LOOP: cpu time 8.0914: real time 8.1426
-
- eigenvalue-minimisations : 1792
- total energy-change (2. order) : 0.2239133E+01 (-0.5476922E+00)
- number of electron 320.0000001 magnetization
- augmentation part 29.2053679 magnetization
-
- Broyden mixing:
- rms(total) = 0.28863E+00 rms(broyden)= 0.28862E+00
- rms(prec ) = 0.35332E+00
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.4909
- 2.3867 1.0168 1.2801 1.2801
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1220.71312998
- Ewald energy TEWEN = -15275.91497308
- -Hartree energ DENC = -5725.97441928
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 495.38054459
- PAW double counting = 37136.77858502 -37272.17002481
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -1108.70437875
- atomic energy EATOM = 18812.26446832
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -1717.62706802 eV
-
- energy without entropy = -1717.62706802 energy(sigma->0) = -1717.62706802
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 10) ---------------------------------------
-
-
- POTLOK: cpu time 0.7176: real time 0.7499
- SETDIJ: cpu time 0.4755: real time 0.4763
- EDDIAG: cpu time 0.8631: real time 0.8640
- RMM-DIIS: cpu time 5.0617: real time 5.0662
- ORTHCH: cpu time 0.0232: real time 0.0232
- DOS: cpu time 0.0012: real time 0.0012
- CHARGE: cpu time 0.9719: real time 0.9730
- MIXING: cpu time 0.0092: real time 0.0092
- --------------------------------------------
- LOOP: cpu time 8.1234: real time 8.1632
-
- eigenvalue-minimisations : 1797
- total energy-change (2. order) :-0.2589605E+00 (-0.6115495E+00)
- number of electron 320.0000001 magnetization
- augmentation part 28.7069979 magnetization
-
- Broyden mixing:
- rms(total) = 0.32198E+00 rms(broyden)= 0.32179E+00
- rms(prec ) = 0.39468E+00
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.5227
- 2.5552 1.9796 1.0495 1.0145 1.0145
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1220.71312998
- Ewald energy TEWEN = -15275.91497308
- -Hartree energ DENC = -5791.96838949
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 498.66737029
- PAW double counting = 37700.21643901 -37836.99027793
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -1044.87379561
- atomic energy EATOM = 18812.26446832
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -1717.88602852 eV
-
- energy without entropy = -1717.88602852 energy(sigma->0) = -1717.88602852
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 11) ---------------------------------------
-
-
- POTLOK: cpu time 0.7452: real time 0.7468
- SETDIJ: cpu time 0.4706: real time 0.4716
- EDDIAG: cpu time 0.8700: real time 0.8720
- RMM-DIIS: cpu time 5.1469: real time 5.1522
- ORTHCH: cpu time 0.0227: real time 0.0227
- DOS: cpu time 0.0012: real time 0.0012
- CHARGE: cpu time 0.9818: real time 0.9837
- MIXING: cpu time 0.0091: real time 0.0091
- --------------------------------------------
- LOOP: cpu time 8.2476: real time 8.2591
-
- eigenvalue-minimisations : 1783
- total energy-change (2. order) : 0.2172693E+00 (-0.1057677E+00)
- number of electron 320.0000001 magnetization
- augmentation part 28.8589130 magnetization
-
- Broyden mixing:
- rms(total) = 0.89624E-01 rms(broyden)= 0.89607E-01
- rms(prec ) = 0.10010E+00
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.5833
- 2.6212 2.6212 1.1967 1.0695 0.9956 0.9956
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1220.71312998
- Ewald energy TEWEN = -15275.91497308
- -Hartree energ DENC = -5749.04685692
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 493.13098408
- PAW double counting = 37658.17885474 -37794.89870412
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -1082.09566220
- atomic energy EATOM = 18812.26446832
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -1717.66875920 eV
-
- energy without entropy = -1717.66875920 energy(sigma->0) = -1717.66875920
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 12) ---------------------------------------
-
-
- POTLOK: cpu time 0.7186: real time 0.7454
- SETDIJ: cpu time 0.4735: real time 0.4746
- EDDIAG: cpu time 0.8638: real time 0.8646
- RMM-DIIS: cpu time 5.2557: real time 5.2613
- ORTHCH: cpu time 0.0228: real time 0.0228
- DOS: cpu time 0.0042: real time 0.0042
- CHARGE: cpu time 0.9726: real time 0.9817
- MIXING: cpu time 0.0094: real time 0.0094
- --------------------------------------------
- LOOP: cpu time 8.3204: real time 8.3639
-
- eigenvalue-minimisations : 1878
- total energy-change (2. order) :-0.8432562E-02 (-0.2345520E-01)
- number of electron 320.0000001 magnetization
- augmentation part 28.9098139 magnetization
-
- Broyden mixing:
- rms(total) = 0.40431E-01 rms(broyden)= 0.40395E-01
- rms(prec ) = 0.42039E-01
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.7307
- 3.6901 2.5130 1.9299 0.9803 0.9803 1.0883 0.9332
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1220.71312998
- Ewald energy TEWEN = -15275.91497308
- -Hartree energ DENC = -5743.54246777
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 493.62605298
- PAW double counting = 37591.10600874 -37727.89250435
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -1088.03690657
- atomic energy EATOM = 18812.26446832
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -1717.67719176 eV
-
- energy without entropy = -1717.67719176 energy(sigma->0) = -1717.67719176
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 13) ---------------------------------------
-
-
- POTLOK: cpu time 0.7189: real time 0.7477
- SETDIJ: cpu time 0.4735: real time 0.4735
- EDDIAG: cpu time 0.8798: real time 0.8808
- RMM-DIIS: cpu time 5.6370: real time 5.6426
- ORTHCH: cpu time 0.0284: real time 0.0284
- DOS: cpu time 0.0011: real time 0.0012
- CHARGE: cpu time 0.9724: real time 0.9742
- MIXING: cpu time 0.0094: real time 0.0094
- --------------------------------------------
- LOOP: cpu time 8.7208: real time 8.7579
-
- eigenvalue-minimisations : 2033
- total energy-change (2. order) :-0.3742004E-02 (-0.4339591E-02)
- number of electron 320.0000001 magnetization
- augmentation part 28.9092938 magnetization
-
- Broyden mixing:
- rms(total) = 0.33858E-01 rms(broyden)= 0.33855E-01
- rms(prec ) = 0.35638E-01
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.7220
- 4.2003 2.3656 2.1951 0.9742 0.9742 1.1209 0.9727 0.9727
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1220.71312998
- Ewald energy TEWEN = -15275.91497308
- -Hartree energ DENC = -5744.73629565
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 493.98486134
- PAW double counting = 37667.69985117 -37804.46074764
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -1087.23122820
- atomic energy EATOM = 18812.26446832
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -1717.68093377 eV
-
- energy without entropy = -1717.68093377 energy(sigma->0) = -1717.68093377
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 14) ---------------------------------------
-
-
- POTLOK: cpu time 0.7497: real time 0.7504
- SETDIJ: cpu time 0.4898: real time 0.4909
- EDDIAG: cpu time 0.8698: real time 0.8717
- RMM-DIIS: cpu time 5.1892: real time 5.1948
- ORTHCH: cpu time 0.0231: real time 0.0231
- DOS: cpu time 0.0039: real time 0.0039
- CHARGE: cpu time 0.9767: real time 0.9777
- MIXING: cpu time 0.0095: real time 0.0095
- --------------------------------------------
- LOOP: cpu time 8.3114: real time 8.3216
-
- eigenvalue-minimisations : 1852
- total energy-change (2. order) :-0.1949165E-02 (-0.1266845E-02)
- number of electron 320.0000001 magnetization
- augmentation part 28.9230357 magnetization
-
- Broyden mixing:
- rms(total) = 0.37526E-01 rms(broyden)= 0.37524E-01
- rms(prec ) = 0.44353E-01
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.7518
- 4.8148 2.4261 2.4261 1.0105 1.0105 1.0346 1.0346 1.0044 1.0044
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1220.71312998
- Ewald energy TEWEN = -15275.91497308
- -Hartree energ DENC = -5742.88633589
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 493.90190823
- PAW double counting = 37727.38579493 -37864.10722793
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -1089.03964749
- atomic energy EATOM = 18812.26446832
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -1717.68288293 eV
-
- energy without entropy = -1717.68288293 energy(sigma->0) = -1717.68288293
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 15) ---------------------------------------
-
-
- POTLOK: cpu time 0.7188: real time 0.7486
- SETDIJ: cpu time 0.4723: real time 0.4723
- EDDIAG: cpu time 0.8655: real time 0.8665
- RMM-DIIS: cpu time 5.2209: real time 5.2266
- ORTHCH: cpu time 0.0226: real time 0.0226
- DOS: cpu time 0.0042: real time 0.0043
- CHARGE: cpu time 0.9757: real time 0.9766
- MIXING: cpu time 0.0098: real time 0.0099
- --------------------------------------------
- LOOP: cpu time 8.2899: real time 8.3273
-
- eigenvalue-minimisations : 1845
- total energy-change (2. order) : 0.1509389E-02 (-0.3721887E-03)
- number of electron 320.0000001 magnetization
- augmentation part 28.9138323 magnetization
-
- Broyden mixing:
- rms(total) = 0.17750E-01 rms(broyden)= 0.17750E-01
- rms(prec ) = 0.22061E-01
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.7080
- 4.0642 2.6882 2.1318 2.1318 0.9886 0.9886 1.0788 1.0788 0.9646 0.9646
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1220.71312998
- Ewald energy TEWEN = -15275.91497308
- -Hartree energ DENC = -5745.13394041
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 494.15733751
- PAW double counting = 37782.65715803 -37919.36051405
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -1087.06403984
- atomic energy EATOM = 18812.26446832
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -1717.68137354 eV
-
- energy without entropy = -1717.68137354 energy(sigma->0) = -1717.68137354
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 16) ---------------------------------------
-
-
- POTLOK: cpu time 0.7187: real time 0.7468
- SETDIJ: cpu time 0.4656: real time 0.4656
- EDDIAG: cpu time 0.8736: real time 0.8747
- RMM-DIIS: cpu time 5.0694: real time 5.0747
- ORTHCH: cpu time 0.0226: real time 0.0226
- DOS: cpu time 0.0013: real time 0.0014
- CHARGE: cpu time 0.9754: real time 0.9764
- MIXING: cpu time 0.0096: real time 0.0096
- --------------------------------------------
- LOOP: cpu time 8.1361: real time 8.1717
-
- eigenvalue-minimisations : 1845
- total energy-change (2. order) : 0.2436471E-03 (-0.4543779E-03)
- number of electron 320.0000001 magnetization
- augmentation part 28.9005741 magnetization
-
- Broyden mixing:
- rms(total) = 0.74648E-02 rms(broyden)= 0.74589E-02
- rms(prec ) = 0.76088E-02
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.5837
- 4.2232 2.7022 2.1480 2.1480 0.9885 0.9885 1.0895 1.0895 0.9568 0.9568
- 0.1301
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1220.71312998
- Ewald energy TEWEN = -15275.91497308
- -Hartree energ DENC = -5746.73809417
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 494.21284152
- PAW double counting = 37779.69942358 -37916.42199576
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -1085.49593028
- atomic energy EATOM = 18812.26446832
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -1717.68112990 eV
-
- energy without entropy = -1717.68112990 energy(sigma->0) = -1717.68112990
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 17) ---------------------------------------
-
-
- POTLOK: cpu time 0.7190: real time 0.7471
- SETDIJ: cpu time 0.4715: real time 0.4716
- EDDIAG: cpu time 0.8739: real time 0.8763
- RMM-DIIS: cpu time 4.9353: real time 4.9408
- ORTHCH: cpu time 0.0282: real time 0.0282
- DOS: cpu time 0.0011: real time 0.0011
- CHARGE: cpu time 0.9743: real time 0.9752
- MIXING: cpu time 0.0098: real time 0.0098
- --------------------------------------------
- LOOP: cpu time 8.0132: real time 8.0503
-
- eigenvalue-minimisations : 1743
- total energy-change (2. order) :-0.9387703E-04 (-0.1114559E-03)
- number of electron 320.0000001 magnetization
- augmentation part 28.8963316 magnetization
-
- Broyden mixing:
- rms(total) = 0.74063E-02 rms(broyden)= 0.74053E-02
- rms(prec ) = 0.75591E-02
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.4522
- 4.2255 2.7023 2.1473 2.1473 0.9886 0.9886 1.0894 1.0894 0.9570 0.9570
- 0.0466 0.0877
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1220.71312998
- Ewald energy TEWEN = -15275.91497308
- -Hartree energ DENC = -5746.94116431
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 494.15137857
- PAW double counting = 37787.76165950 -37924.48642649
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -1085.22929625
- atomic energy EATOM = 18812.26446832
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -1717.68122377 eV
-
- energy without entropy = -1717.68122377 energy(sigma->0) = -1717.68122377
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 18) ---------------------------------------
-
-
- POTLOK: cpu time 0.7188: real time 0.7504
- SETDIJ: cpu time 0.4730: real time 0.4731
- EDDIAG: cpu time 0.8704: real time 0.8715
- RMM-DIIS: cpu time 3.8457: real time 3.8500
- ORTHCH: cpu time 0.0222: real time 0.0222
- DOS: cpu time 0.0059: real time 0.0059
- --------------------------------------------
- LOOP: cpu time 5.9359: real time 5.9730
-
- eigenvalue-minimisations : 1152
- total energy-change (2. order) :-0.9441297E-05 (-0.1022384E-04)
- number of electron 320.0000001 magnetization
- augmentation part 28.8963316 magnetization
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 1220.71312998
- Ewald energy TEWEN = -15275.91497308
- -Hartree energ DENC = -5746.94055233
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 494.13271074
- PAW double counting = 37787.80736646 -37924.53222055
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -1085.21116275
- atomic energy EATOM = 18812.26446832
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -1717.68123322 eV
-
- energy without entropy = -1717.68123322 energy(sigma->0) = -1717.68123322
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
- average (electrostatic) potential at core
- the test charge radii are 1.2481 0.7215
- (the norm of the test charge is 1.0000)
- 1 -39.6514 2 -40.1308 3 -39.5839 4 -39.2750 5 -39.9684
- 6 -40.1355 7 -40.0903 8 -39.8179 9 -38.8386 10 -40.4406
- 11 -39.8591 12 -39.8919 13 -40.2562 14 -39.8988 15 -40.6711
- 16 -39.6669 17 -39.8187 18 -40.0944 19 -39.7568 20 -41.0483
- 21 -73.2084 22 -74.0857 23 -74.4494 24 -73.7724 25 -73.1135
- 26 -73.5542 27 -74.4183 28 -73.2159 29 -74.3131 30 -73.4286
- 31 -73.9668 32 -74.8152 33 -73.5612 34 -74.1515 35 -73.5403
- 36 -74.0427 37 -73.8815 38 -75.3029 39 -73.0047 40 -74.9498
- 41 -75.1540 42 -73.5462 43 -74.6172 44 -73.8746 45 -73.7377
- 46 -73.2252 47 -75.7333 48 -74.0580 49 -73.5810 50 -74.5077
- 51 -74.8403 52 -74.7042 53 -74.4554 54 -74.2185 55 -73.2123
- 56 -73.9142 57 -74.4656 58 -74.0801 59 -75.0614 60 -74.1593
-
-
-
- E-fermi : 3.8897 XC(G=0): -11.9817 alpha+bet :-12.5596
-
-
- k-point 1 : 0.2500 0.2500 0.2500
- band No. band energies occupation
- 1 -16.6740 2.00000
- 2 -16.4412 2.00000
- 3 -16.2005 2.00000
- 4 -15.9865 2.00000
- 5 -15.8722 2.00000
- 6 -15.7780 2.00000
- 7 -15.6193 2.00000
- 8 -15.5233 2.00000
- 9 -15.4637 2.00000
- 10 -15.3560 2.00000
- 11 -15.2952 2.00000
- 12 -15.2073 2.00000
- 13 -15.1391 2.00000
- 14 -15.0441 2.00000
- 15 -15.0023 2.00000
- 16 -14.9192 2.00000
- 17 -14.8419 2.00000
- 18 -14.7903 2.00000
- 19 -14.7400 2.00000
- 20 -14.6838 2.00000
- 21 -14.6233 2.00000
- 22 -14.5694 2.00000
- 23 -14.5246 2.00000
- 24 -14.4598 2.00000
- 25 -14.3905 2.00000
- 26 -14.3224 2.00000
- 27 -14.2826 2.00000
- 28 -14.2193 2.00000
- 29 -14.1519 2.00000
- 30 -14.1116 2.00000
- 31 -14.0737 2.00000
- 32 -13.9848 2.00000
- 33 -13.8320 2.00000
- 34 -13.7657 2.00000
- 35 -13.7153 2.00000
- 36 -13.5727 2.00000
- 37 -13.4993 2.00000
- 38 -13.4253 2.00000
- 39 -13.3677 2.00000
- 40 -13.2223 2.00000
- 41 -2.8987 2.00000
- 42 -2.7359 2.00000
- 43 -2.6268 2.00000
- 44 -2.5518 2.00000
- 45 -2.4481 2.00000
- 46 -2.3569 2.00000
- 47 -2.2840 2.00000
- 48 -2.2197 2.00000
- 49 -2.1415 2.00000
- 50 -2.0933 2.00000
- 51 -2.0450 2.00000
- 52 -1.9508 2.00000
- 53 -1.9053 2.00000
- 54 -1.8716 2.00000
- 55 -1.8390 2.00000
- 56 -1.7641 2.00000
- 57 -1.7143 2.00000
- 58 -1.6509 2.00000
- 59 -1.6264 2.00000
- 60 -1.5617 2.00000
- 61 -1.5053 2.00000
- 62 -1.4886 2.00000
- 63 -1.4062 2.00000
- 64 -1.3309 2.00000
- 65 -1.3088 2.00000
- 66 -1.2646 2.00000
- 67 -1.1959 2.00000
- 68 -1.1547 2.00000
- 69 -1.0904 2.00000
- 70 -1.0724 2.00000
- 71 -1.0337 2.00000
- 72 -0.9701 2.00000
- 73 -0.9222 2.00000
- 74 -0.8372 2.00000
- 75 -0.7960 2.00000
- 76 -0.7725 2.00000
- 77 -0.7169 2.00000
- 78 -0.6716 2.00000
- 79 -0.6509 2.00000
- 80 -0.5814 2.00000
- 81 -0.5456 2.00000
- 82 -0.5090 2.00000
- 83 -0.4642 2.00000
- 84 -0.4116 2.00000
- 85 -0.3694 2.00000
- 86 -0.3346 2.00000
- 87 -0.2625 2.00000
- 88 -0.1864 2.00000
- 89 -0.1577 2.00000
- 90 -0.0861 2.00000
- 91 -0.0496 2.00000
- 92 -0.0229 2.00000
- 93 0.0210 2.00000
- 94 0.0725 2.00000
- 95 0.1372 2.00000
- 96 0.1608 2.00000
- 97 0.2383 2.00000
- 98 0.3132 2.00000
- 99 0.3348 2.00000
- 100 0.3874 2.00000
- 101 0.4773 2.00000
- 102 0.5183 2.00000
- 103 0.5366 2.00000
- 104 0.5810 2.00000
- 105 0.6283 2.00000
- 106 0.7033 2.00000
- 107 0.7706 2.00000
- 108 0.8133 2.00000
- 109 0.8425 2.00000
- 110 0.8824 2.00000
- 111 0.9466 2.00000
- 112 0.9948 2.00000
- 113 1.0248 2.00000
- 114 1.0968 2.00000
- 115 1.1259 2.00000
- 116 1.1567 2.00000
- 117 1.1632 2.00000
- 118 1.2269 2.00000
- 119 1.2768 2.00000
- 120 1.3550 2.00000
- 121 1.4029 2.00000
- 122 1.4254 2.00000
- 123 1.4755 2.00000
- 124 1.5352 2.00000
- 125 1.5861 2.00000
- 126 1.6183 2.00000
- 127 1.6489 2.00000
- 128 1.6665 2.00000
- 129 1.7373 2.00000
- 130 1.7629 2.00000
- 131 1.8223 2.00000
- 132 1.8663 2.00000
- 133 1.8939 2.00000
- 134 1.9451 2.00000
- 135 1.9738 2.00000
- 136 2.0350 2.00000
- 137 2.0896 2.00000
- 138 2.1521 2.00000
- 139 2.1969 2.00000
- 140 2.2598 2.00000
- 141 2.2889 2.00000
- 142 2.3271 2.00000
- 143 2.4041 2.00000
- 144 2.4186 2.00000
- 145 2.4906 2.00000
- 146 2.5243 2.00000
- 147 2.5916 2.00000
- 148 2.6302 2.00000
- 149 2.6960 2.00000
- 150 2.7655 2.00000
- 151 2.8058 2.00000
- 152 2.8623 2.00000
- 153 2.9470 2.00000
- 154 3.0048 2.00000
- 155 3.0706 2.00000
- 156 3.1856 2.00000
- 157 3.2135 2.00000
- 158 3.2428 2.00000
- 159 3.5306 2.00000
- 160 3.6463 2.00000
- 161 7.2786 0.00000
- 162 7.5269 0.00000
- 163 7.7456 0.00000
- 164 7.8870 0.00000
- 165 7.9805 0.00000
- 166 8.0997 0.00000
- 167 8.1456 0.00000
- 168 8.2292 0.00000
- 169 8.3383 0.00000
- 170 8.4270 0.00000
- 171 8.4916 0.00000
- 172 8.5995 0.00000
- 173 8.6606 0.00000
- 174 8.7848 0.00000
- 175 8.8164 0.00000
- 176 8.8814 0.00000
- 177 8.9412 0.00000
- 178 9.0103 0.00000
- 179 9.0583 0.00000
- 180 9.1301 0.00000
- 181 9.1640 0.00000
- 182 9.2139 0.00000
- 183 9.2627 0.00000
- 184 9.3621 0.00000
- 185 9.4068 0.00000
- 186 9.4893 0.00000
- 187 9.5644 0.00000
- 188 9.6648 0.00000
- 189 9.7803 0.00000
- 190 9.8726 0.00000
- 191 9.9080 0.00000
- 192 10.0147 0.00000
-
- k-point 2 : -0.2500 0.2500 0.2500
- band No. band energies occupation
- 1 -16.6609 2.00000
- 2 -16.4279 2.00000
- 3 -16.2239 2.00000
- 4 -16.0295 2.00000
- 5 -15.8701 2.00000
- 6 -15.7614 2.00000
- 7 -15.6098 2.00000
- 8 -15.5236 2.00000
- 9 -15.4528 2.00000
- 10 -15.3328 2.00000
- 11 -15.2944 2.00000
- 12 -15.2383 2.00000
- 13 -15.1358 2.00000
- 14 -15.0836 2.00000
- 15 -14.9430 2.00000
- 16 -14.9012 2.00000
- 17 -14.8684 2.00000
- 18 -14.7995 2.00000
- 19 -14.7552 2.00000
- 20 -14.7044 2.00000
- 21 -14.6268 2.00000
- 22 -14.5779 2.00000
- 23 -14.5064 2.00000
- 24 -14.4166 2.00000
- 25 -14.3391 2.00000
- 26 -14.3280 2.00000
- 27 -14.2890 2.00000
- 28 -14.2250 2.00000
- 29 -14.1837 2.00000
- 30 -14.1107 2.00000
- 31 -14.0665 2.00000
- 32 -13.9795 2.00000
- 33 -13.8663 2.00000
- 34 -13.7423 2.00000
- 35 -13.7266 2.00000
- 36 -13.5743 2.00000
- 37 -13.5008 2.00000
- 38 -13.4424 2.00000
- 39 -13.3441 2.00000
- 40 -13.2297 2.00000
- 41 -2.9208 2.00000
- 42 -2.8396 2.00000
- 43 -2.5821 2.00000
- 44 -2.5423 2.00000
- 45 -2.3878 2.00000
- 46 -2.3648 2.00000
- 47 -2.2297 2.00000
- 48 -2.1755 2.00000
- 49 -2.1462 2.00000
- 50 -2.0542 2.00000
- 51 -2.0193 2.00000
- 52 -1.9639 2.00000
- 53 -1.9241 2.00000
- 54 -1.8907 2.00000
- 55 -1.8431 2.00000
- 56 -1.7621 2.00000
- 57 -1.7176 2.00000
- 58 -1.6756 2.00000
- 59 -1.6205 2.00000
- 60 -1.5729 2.00000
- 61 -1.5146 2.00000
- 62 -1.4328 2.00000
- 63 -1.4103 2.00000
- 64 -1.3509 2.00000
- 65 -1.2804 2.00000
- 66 -1.2476 2.00000
- 67 -1.2187 2.00000
- 68 -1.1615 2.00000
- 69 -1.1193 2.00000
- 70 -1.0961 2.00000
- 71 -1.0193 2.00000
- 72 -0.9765 2.00000
- 73 -0.9323 2.00000
- 74 -0.8992 2.00000
- 75 -0.8362 2.00000
- 76 -0.7937 2.00000
- 77 -0.7643 2.00000
- 78 -0.6925 2.00000
- 79 -0.6193 2.00000
- 80 -0.5907 2.00000
- 81 -0.5562 2.00000
- 82 -0.5284 2.00000
- 83 -0.4741 2.00000
- 84 -0.3841 2.00000
- 85 -0.3552 2.00000
- 86 -0.2918 2.00000
- 87 -0.2559 2.00000
- 88 -0.1957 2.00000
- 89 -0.1674 2.00000
- 90 -0.1394 2.00000
- 91 -0.0469 2.00000
- 92 -0.0066 2.00000
- 93 0.0265 2.00000
- 94 0.1104 2.00000
- 95 0.1417 2.00000
- 96 0.2383 2.00000
- 97 0.2714 2.00000
- 98 0.3194 2.00000
- 99 0.3700 2.00000
- 100 0.4324 2.00000
- 101 0.4484 2.00000
- 102 0.5048 2.00000
- 103 0.5793 2.00000
- 104 0.6101 2.00000
- 105 0.6487 2.00000
- 106 0.6883 2.00000
- 107 0.7131 2.00000
- 108 0.7862 2.00000
- 109 0.8226 2.00000
- 110 0.8892 2.00000
- 111 0.9331 2.00000
- 112 0.9721 2.00000
- 113 1.0206 2.00000
- 114 1.0568 2.00000
- 115 1.0783 2.00000
- 116 1.1802 2.00000
- 117 1.2148 2.00000
- 118 1.2529 2.00000
- 119 1.2788 2.00000
- 120 1.3304 2.00000
- 121 1.3712 2.00000
- 122 1.4210 2.00000
- 123 1.4589 2.00000
- 124 1.5094 2.00000
- 125 1.5393 2.00000
- 126 1.6168 2.00000
- 127 1.6556 2.00000
- 128 1.6832 2.00000
- 129 1.7414 2.00000
- 130 1.7724 2.00000
- 131 1.8062 2.00000
- 132 1.8931 2.00000
- 133 1.9124 2.00000
- 134 1.9554 2.00000
- 135 2.0017 2.00000
- 136 2.0888 2.00000
- 137 2.1263 2.00000
- 138 2.1921 2.00000
- 139 2.2174 2.00000
- 140 2.2732 2.00000
- 141 2.3016 2.00000
- 142 2.3338 2.00000
- 143 2.3724 2.00000
- 144 2.4172 2.00000
- 145 2.4548 2.00000
- 146 2.5405 2.00000
- 147 2.5687 2.00000
- 148 2.6074 2.00000
- 149 2.7109 2.00000
- 150 2.7304 2.00000
- 151 2.8042 2.00000
- 152 2.8527 2.00000
- 153 2.9407 2.00000
- 154 2.9712 2.00000
- 155 3.0580 2.00000
- 156 3.1382 2.00000
- 157 3.2539 2.00000
- 158 3.2959 2.00000
- 159 3.5417 2.00000
- 160 3.6202 2.00000
- 161 7.2993 0.00000
- 162 7.5149 0.00000
- 163 7.7665 0.00000
- 164 7.8085 0.00000
- 165 7.9916 0.00000
- 166 8.0810 0.00000
- 167 8.1247 0.00000
- 168 8.2527 0.00000
- 169 8.3951 0.00000
- 170 8.4208 0.00000
- 171 8.5056 0.00000
- 172 8.6119 0.00000
- 173 8.6643 0.00000
- 174 8.7530 0.00000
- 175 8.7988 0.00000
- 176 8.8642 0.00000
- 177 8.9174 0.00000
- 178 8.9799 0.00000
- 179 9.0627 0.00000
- 180 9.0892 0.00000
- 181 9.1723 0.00000
- 182 9.2378 0.00000
- 183 9.2775 0.00000
- 184 9.4204 0.00000
- 185 9.4314 0.00000
- 186 9.5037 0.00000
- 187 9.5983 0.00000
- 188 9.6740 0.00000
- 189 9.7620 0.00000
- 190 9.8115 0.00000
- 191 9.9108 0.00000
- 192 10.1008 0.00000
-
- k-point 3 : 0.2500 -0.2500 0.2500
- band No. band energies occupation
- 1 -16.6758 2.00000
- 2 -16.4327 2.00000
- 3 -16.1904 2.00000
- 4 -16.0400 2.00000
- 5 -15.8620 2.00000
- 6 -15.7594 2.00000
- 7 -15.6033 2.00000
- 8 -15.4999 2.00000
- 9 -15.4691 2.00000
- 10 -15.3375 2.00000
- 11 -15.2938 2.00000
- 12 -15.2326 2.00000
- 13 -15.1845 2.00000
- 14 -15.0447 2.00000
- 15 -14.9753 2.00000
- 16 -14.8849 2.00000
- 17 -14.8618 2.00000
- 18 -14.8229 2.00000
- 19 -14.7568 2.00000
- 20 -14.6862 2.00000
- 21 -14.6297 2.00000
- 22 -14.5785 2.00000
- 23 -14.4973 2.00000
- 24 -14.4379 2.00000
- 25 -14.3580 2.00000
- 26 -14.3194 2.00000
- 27 -14.2887 2.00000
- 28 -14.2314 2.00000
- 29 -14.1678 2.00000
- 30 -14.1166 2.00000
- 31 -14.0612 2.00000
- 32 -13.9828 2.00000
- 33 -13.8549 2.00000
- 34 -13.7369 2.00000
- 35 -13.7294 2.00000
- 36 -13.5730 2.00000
- 37 -13.5018 2.00000
- 38 -13.4371 2.00000
- 39 -13.3456 2.00000
- 40 -13.2291 2.00000
- 41 -2.9575 2.00000
- 42 -2.8095 2.00000
- 43 -2.7027 2.00000
- 44 -2.5855 2.00000
- 45 -2.4099 2.00000
- 46 -2.3645 2.00000
- 47 -2.2046 2.00000
- 48 -2.1715 2.00000
- 49 -2.1179 2.00000
- 50 -2.0897 2.00000
- 51 -2.0426 2.00000
- 52 -1.9708 2.00000
- 53 -1.9076 2.00000
- 54 -1.8324 2.00000
- 55 -1.7785 2.00000
- 56 -1.7556 2.00000
- 57 -1.7056 2.00000
- 58 -1.6064 2.00000
- 59 -1.5613 2.00000
- 60 -1.5366 2.00000
- 61 -1.4873 2.00000
- 62 -1.4394 2.00000
- 63 -1.3918 2.00000
- 64 -1.3195 2.00000
- 65 -1.2893 2.00000
- 66 -1.2366 2.00000
- 67 -1.1915 2.00000
- 68 -1.1055 2.00000
- 69 -1.0955 2.00000
- 70 -1.0460 2.00000
- 71 -1.0083 2.00000
- 72 -1.0007 2.00000
- 73 -0.9609 2.00000
- 74 -0.9045 2.00000
- 75 -0.8516 2.00000
- 76 -0.8165 2.00000
- 77 -0.7531 2.00000
- 78 -0.6856 2.00000
- 79 -0.6587 2.00000
- 80 -0.5933 2.00000
- 81 -0.5652 2.00000
- 82 -0.5347 2.00000
- 83 -0.4894 2.00000
- 84 -0.4065 2.00000
- 85 -0.3703 2.00000
- 86 -0.3209 2.00000
- 87 -0.2627 2.00000
- 88 -0.2110 2.00000
- 89 -0.1397 2.00000
- 90 -0.1121 2.00000
- 91 -0.0438 2.00000
- 92 -0.0371 2.00000
- 93 0.0275 2.00000
- 94 0.0667 2.00000
- 95 0.1322 2.00000
- 96 0.1718 2.00000
- 97 0.2073 2.00000
- 98 0.2669 2.00000
- 99 0.3282 2.00000
- 100 0.3613 2.00000
- 101 0.4647 2.00000
- 102 0.4853 2.00000
- 103 0.5367 2.00000
- 104 0.5914 2.00000
- 105 0.6291 2.00000
- 106 0.7001 2.00000
- 107 0.7579 2.00000
- 108 0.8117 2.00000
- 109 0.8523 2.00000
- 110 0.8605 2.00000
- 111 0.9018 2.00000
- 112 0.9477 2.00000
- 113 1.0118 2.00000
- 114 1.0709 2.00000
- 115 1.1200 2.00000
- 116 1.1850 2.00000
- 117 1.2222 2.00000
- 118 1.2658 2.00000
- 119 1.3044 2.00000
- 120 1.3217 2.00000
- 121 1.3788 2.00000
- 122 1.4071 2.00000
- 123 1.4861 2.00000
- 124 1.5297 2.00000
- 125 1.5641 2.00000
- 126 1.6058 2.00000
- 127 1.6497 2.00000
- 128 1.6830 2.00000
- 129 1.7262 2.00000
- 130 1.7909 2.00000
- 131 1.8390 2.00000
- 132 1.8739 2.00000
- 133 1.9097 2.00000
- 134 1.9482 2.00000
- 135 2.0238 2.00000
- 136 2.0766 2.00000
- 137 2.1156 2.00000
- 138 2.2000 2.00000
- 139 2.2311 2.00000
- 140 2.2625 2.00000
- 141 2.3191 2.00000
- 142 2.3703 2.00000
- 143 2.4023 2.00000
- 144 2.4432 2.00000
- 145 2.5025 2.00000
- 146 2.5607 2.00000
- 147 2.5869 2.00000
- 148 2.6255 2.00000
- 149 2.6782 2.00000
- 150 2.7099 2.00000
- 151 2.7843 2.00000
- 152 2.8377 2.00000
- 153 2.9322 2.00000
- 154 2.9561 2.00000
- 155 3.0778 2.00000
- 156 3.1463 2.00000
- 157 3.2366 2.00000
- 158 3.2871 2.00000
- 159 3.5657 2.00000
- 160 3.6135 2.00000
- 161 7.3191 0.00000
- 162 7.5135 0.00000
- 163 7.7775 0.00000
- 164 7.8109 0.00000
- 165 7.9909 0.00000
- 166 8.0638 0.00000
- 167 8.1315 0.00000
- 168 8.2710 0.00000
- 169 8.3477 0.00000
- 170 8.4370 0.00000
- 171 8.4790 0.00000
- 172 8.5285 0.00000
- 173 8.6316 0.00000
- 174 8.7535 0.00000
- 175 8.7623 0.00000
- 176 8.8576 0.00000
- 177 8.9814 0.00000
- 178 8.9907 0.00000
- 179 9.0356 0.00000
- 180 9.1258 0.00000
- 181 9.2180 0.00000
- 182 9.2829 0.00000
- 183 9.3276 0.00000
- 184 9.3819 0.00000
- 185 9.4588 0.00000
- 186 9.4687 0.00000
- 187 9.5795 0.00000
- 188 9.7345 0.00000
- 189 9.7648 0.00000
- 190 9.8246 0.00000
- 191 9.9297 0.00000
- 192 10.0239 0.00000
-
- k-point 4 : -0.2500 -0.2500 0.2500
- band No. band energies occupation
- 1 -16.6859 2.00000
- 2 -16.4309 2.00000
- 3 -16.2174 2.00000
- 4 -15.9879 2.00000
- 5 -15.8572 2.00000
- 6 -15.7511 2.00000
- 7 -15.6027 2.00000
- 8 -15.5126 2.00000
- 9 -15.4637 2.00000
- 10 -15.3655 2.00000
- 11 -15.3080 2.00000
- 12 -15.2211 2.00000
- 13 -15.1231 2.00000
- 14 -15.0615 2.00000
- 15 -14.9855 2.00000
- 16 -14.9235 2.00000
- 17 -14.8680 2.00000
- 18 -14.7964 2.00000
- 19 -14.7397 2.00000
- 20 -14.7115 2.00000
- 21 -14.6203 2.00000
- 22 -14.5737 2.00000
- 23 -14.5191 2.00000
- 24 -14.4658 2.00000
- 25 -14.3633 2.00000
- 26 -14.3306 2.00000
- 27 -14.2910 2.00000
- 28 -14.1972 2.00000
- 29 -14.1598 2.00000
- 30 -14.1077 2.00000
- 31 -14.0808 2.00000
- 32 -13.9725 2.00000
- 33 -13.8388 2.00000
- 34 -13.7600 2.00000
- 35 -13.7179 2.00000
- 36 -13.5676 2.00000
- 37 -13.4987 2.00000
- 38 -13.4226 2.00000
- 39 -13.3689 2.00000
- 40 -13.2213 2.00000
- 41 -2.9589 2.00000
- 42 -2.7943 2.00000
- 43 -2.7141 2.00000
- 44 -2.5417 2.00000
- 45 -2.4457 2.00000
- 46 -2.3474 2.00000
- 47 -2.2480 2.00000
- 48 -2.1696 2.00000
- 49 -2.0985 2.00000
- 50 -2.0573 2.00000
- 51 -2.0309 2.00000
- 52 -1.9740 2.00000
- 53 -1.9189 2.00000
- 54 -1.8721 2.00000
- 55 -1.8035 2.00000
- 56 -1.7505 2.00000
- 57 -1.6927 2.00000
- 58 -1.6179 2.00000
- 59 -1.5692 2.00000
- 60 -1.5053 2.00000
- 61 -1.4876 2.00000
- 62 -1.4690 2.00000
- 63 -1.3697 2.00000
- 64 -1.3366 2.00000
- 65 -1.3131 2.00000
- 66 -1.2515 2.00000
- 67 -1.2316 2.00000
- 68 -1.1420 2.00000
- 69 -1.1017 2.00000
- 70 -1.0447 2.00000
- 71 -1.0160 2.00000
- 72 -0.9658 2.00000
- 73 -0.9225 2.00000
- 74 -0.8863 2.00000
- 75 -0.8704 2.00000
- 76 -0.7811 2.00000
- 77 -0.7148 2.00000
- 78 -0.6879 2.00000
- 79 -0.6168 2.00000
- 80 -0.5912 2.00000
- 81 -0.5631 2.00000
- 82 -0.5014 2.00000
- 83 -0.4800 2.00000
- 84 -0.4332 2.00000
- 85 -0.3859 2.00000
- 86 -0.3453 2.00000
- 87 -0.2360 2.00000
- 88 -0.1892 2.00000
- 89 -0.1619 2.00000
- 90 -0.1245 2.00000
- 91 -0.0623 2.00000
- 92 -0.0394 2.00000
- 93 0.0357 2.00000
- 94 0.0766 2.00000
- 95 0.1090 2.00000
- 96 0.1740 2.00000
- 97 0.2377 2.00000
- 98 0.3218 2.00000
- 99 0.3494 2.00000
- 100 0.3787 2.00000
- 101 0.4377 2.00000
- 102 0.4796 2.00000
- 103 0.5568 2.00000
- 104 0.5742 2.00000
- 105 0.6299 2.00000
- 106 0.6825 2.00000
- 107 0.7040 2.00000
- 108 0.7906 2.00000
- 109 0.8149 2.00000
- 110 0.8318 2.00000
- 111 0.9226 2.00000
- 112 0.9504 2.00000
- 113 1.0245 2.00000
- 114 1.0690 2.00000
- 115 1.1194 2.00000
- 116 1.1508 2.00000
- 117 1.2082 2.00000
- 118 1.2663 2.00000
- 119 1.3208 2.00000
- 120 1.3455 2.00000
- 121 1.3804 2.00000
- 122 1.4791 2.00000
- 123 1.5197 2.00000
- 124 1.5236 2.00000
- 125 1.5450 2.00000
- 126 1.6124 2.00000
- 127 1.6506 2.00000
- 128 1.7050 2.00000
- 129 1.7415 2.00000
- 130 1.7520 2.00000
- 131 1.8473 2.00000
- 132 1.8699 2.00000
- 133 1.9146 2.00000
- 134 1.9835 2.00000
- 135 2.0114 2.00000
- 136 2.0603 2.00000
- 137 2.0778 2.00000
- 138 2.1039 2.00000
- 139 2.2007 2.00000
- 140 2.2673 2.00000
- 141 2.2894 2.00000
- 142 2.3508 2.00000
- 143 2.4430 2.00000
- 144 2.4705 2.00000
- 145 2.5157 2.00000
- 146 2.5388 2.00000
- 147 2.5680 2.00000
- 148 2.6390 2.00000
- 149 2.6952 2.00000
- 150 2.7117 2.00000
- 151 2.7514 2.00000
- 152 2.8950 2.00000
- 153 2.9464 2.00000
- 154 3.0056 2.00000
- 155 3.0799 2.00000
- 156 3.1621 2.00000
- 157 3.2045 2.00000
- 158 3.2711 2.00000
- 159 3.5214 2.00000
- 160 3.6577 2.00000
- 161 7.3107 0.00000
- 162 7.5320 0.00000
- 163 7.7786 0.00000
- 164 7.8670 0.00000
- 165 7.9729 0.00000
- 166 8.0127 0.00000
- 167 8.1572 0.00000
- 168 8.2403 0.00000
- 169 8.3676 0.00000
- 170 8.4175 0.00000
- 171 8.4928 0.00000
- 172 8.5810 0.00000
- 173 8.6865 0.00000
- 174 8.7214 0.00000
- 175 8.7978 0.00000
- 176 8.8599 0.00000
- 177 8.9351 0.00000
- 178 8.9967 0.00000
- 179 9.0611 0.00000
- 180 9.1167 0.00000
- 181 9.2072 0.00000
- 182 9.2576 0.00000
- 183 9.3145 0.00000
- 184 9.4173 0.00000
- 185 9.4473 0.00000
- 186 9.5030 0.00000
- 187 9.5920 0.00000
- 188 9.6655 0.00000
- 189 9.7923 0.00000
- 190 9.8235 0.00000
- 191 9.8918 0.00000
- 192 9.9449 0.00000
-
-
---------------------------------------------------------------------------------------------------------
-
-
- soft charge-density along one line, spin component 1
- 0 1 2 3 4 5 6 7 8 9
- total charge-density along one line
-
- pseudopotential strength for first ion, spin component: 1
- -5.592 -0.001 0.001 0.009 -0.003 -6.991 -0.002 0.002
- -0.001 -5.611 0.005 0.001 -0.006 -0.002 -7.017 0.007
- 0.001 0.005 -5.607 0.001 0.009 0.002 0.007 -7.010
- 0.009 0.001 0.001 -5.616 0.001 0.012 0.001 0.002
- -0.003 -0.006 0.009 0.001 -5.608 -0.005 -0.008 0.012
- -6.991 -0.002 0.002 0.012 -0.005 -8.722 -0.003 0.003
- -0.002 -7.017 0.007 0.001 -0.008 -0.003 -8.756 0.009
- 0.002 0.007 -7.010 0.002 0.012 0.003 0.009 -8.746
- 0.012 0.001 0.002 -7.023 0.001 0.015 0.002 0.002
- -0.005 -0.008 0.012 0.001 -7.012 -0.006 -0.010 0.015
- 0.001 -0.003 0.002 0.001 0.006 0.001 -0.004 0.003
- 0.001 -0.005 0.004 0.002 0.010 0.002 -0.006 0.005
- 0.014 0.008 -0.025 0.023 -0.030 0.018 0.009 -0.031
- 0.023 0.009 -0.081 -0.007 0.031 0.029 0.012 -0.099
- 0.023 0.023 -0.013 0.071 0.002 0.029 0.029 -0.016
- -0.018 0.005 0.034 -0.032 0.039 -0.022 0.007 0.041
- -0.032 -0.011 0.125 0.011 -0.043 -0.039 -0.014 0.154
- -0.030 -0.032 0.017 -0.081 -0.001 -0.038 -0.039 0.021
- total augmentation occupancy for first ion, spin component: 1
- 5.963 0.997 -0.931 0.525 2.103 -3.782 -0.668 0.597 -0.362 -1.403 0.087 -0.013 -0.145 -0.250 -0.143 0.003
- 0.997 14.866 0.984 -0.500 -2.161 -0.669 -9.701 -0.656 0.313 1.472 0.418 0.131 -0.647 0.045 -0.260 0.058
- -0.931 0.984 6.528 -0.527 -1.491 0.599 -0.656 -4.106 0.351 0.975 -0.243 -0.104 0.263 0.649 0.161 -0.005
- 0.525 -0.500 -0.527 9.430 -0.216 -0.361 0.314 0.351 -6.037 0.118 0.060 -0.001 -0.262 0.012 -1.322 -0.009
- 2.103 -2.161 -1.491 -0.216 16.211 -1.404 1.474 0.972 0.117 -10.661 -0.334 0.103 0.234 -0.259 -0.121 -0.021
- -3.782 -0.669 0.599 -0.361 -1.404 2.408 0.452 -0.389 0.247 0.946 -0.058 0.005 0.097 0.161 0.097 -0.002
- -0.668 -9.701 -0.656 0.314 1.474 0.452 6.382 0.440 -0.198 -1.009 -0.286 -0.088 0.453 -0.027 0.165 -0.035
- 0.597 -0.656 -4.106 0.351 0.972 -0.389 0.440 2.599 -0.235 -0.644 0.160 0.079 -0.168 -0.405 -0.104 0.002
- -0.362 0.313 0.351 -6.037 0.117 0.247 -0.198 -0.235 3.899 -0.066 -0.033 -0.010 0.166 0.005 0.862 0.006
- -1.403 1.472 0.975 0.118 -10.661 0.946 -1.009 -0.644 -0.066 7.060 0.209 -0.053 -0.153 0.165 0.089 0.013
- 0.087 0.418 -0.243 0.060 -0.334 -0.058 -0.286 0.160 -0.033 0.209 0.825 -0.674 0.036 -0.066 -0.049 -0.001
- -0.013 0.131 -0.104 -0.001 0.103 0.005 -0.088 0.079 -0.010 -0.053 -0.674 0.936 -0.043 -0.025 0.018 0.005
- -0.145 -0.647 0.263 -0.262 0.234 0.097 0.453 -0.168 0.166 -0.153 0.036 -0.043 0.547 0.067 -0.003 -0.007
- -0.250 0.045 0.649 0.012 -0.259 0.161 -0.027 -0.405 0.005 0.165 -0.066 -0.025 0.067 0.445 0.005 -0.005
- -0.143 -0.260 0.161 -1.322 -0.121 0.097 0.165 -0.104 0.862 0.089 -0.049 0.018 -0.003 0.005 0.473 -0.000
- 0.003 0.058 -0.005 -0.009 -0.021 -0.002 -0.035 0.002 0.006 0.013 -0.001 0.005 -0.007 -0.005 -0.000 0.001
- -0.011 0.028 0.034 0.004 -0.035 0.007 -0.018 -0.022 -0.003 0.023 -0.010 0.016 -0.004 0.002 -0.000 0.000
- 0.002 -0.011 -0.004 0.023 0.013 -0.001 0.007 0.002 -0.012 -0.008 -0.001 0.002 -0.000 -0.000 -0.006 -0.000
-
-
------------------------- aborting loop because EDIFF is reached ----------------------------------------
-
-
- CHARGE: cpu time 0.4331: real time 0.4331
- FORLOC: cpu time 0.1068: real time 0.1076
- FORNL : cpu time 2.3977: real time 2.4399
- STRESS: cpu time 18.5053: real time 18.5510
- FORCOR: cpu time 0.9250: real time 0.9260
- FORHAR: cpu time 0.1317: real time 0.1317
- MIXING: cpu time 0.0187: real time 0.0187
- OFIELD: cpu time 0.0001: real time 0.0001
-
- FORCE on cell =-STRESS in cart. coord. units (eV):
- Direction XX YY ZZ XY YZ ZX
- --------------------------------------------------------------------------------------
- Alpha Z 1220.71313 1220.71313 1220.71313
- Ewald -5441.80983 -4694.07378 -5140.12029 -74.17616 -85.92474 -318.32082
- Hartree 1841.17937 2054.50291 1850.43371 -10.94293 -49.80400 28.97600
- E(xc) -1642.33050 -1655.95801 -1649.56899 2.84182 -0.87444 11.19454
- Local -1512.14962 -2441.71869 -1802.80030 80.23748 140.17855 254.58738
- n-local -810.10171 -766.52819 -789.33731 -9.99920 2.70381 -40.72184
- augment 311.02538 307.09453 309.46943 1.02721 -0.63512 3.96938
- Kinetic 6070.23395 6030.37843 6047.90531 9.56052 -4.11401 46.43820
- Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
- -------------------------------------------------------------------------------------
- Total 36.76017 54.41033 46.69468 -1.45125 1.53005 -13.87716
- in kB 87.18166 129.04138 110.74269 -3.44184 3.62871 -32.91154
- external pressure = 108.99 kB Pullay stress = 0.00 kB
-
-
- VOLUME and BASIS-vectors are now :
- -----------------------------------------------------------------------------
- energy-cutoff : 500.00
- volume of cell : 675.56
- direct lattice vectors reciprocal lattice vectors
- 4.000887000 -9.958446000 0.000000000 0.024994456 -0.090375547 -0.025574821
- 5.204814000 0.000000000 5.086702000 0.074983367 0.030125180 0.119866570
- -6.797848000 -3.319482000 5.086702000 -0.074983367 -0.030125180 0.076724463
-
- length of vectors
- 10.732089429 7.277679988 9.116152446 0.097193281 0.144561497 0.111430135
-
-
- FORCES acting on ions
- electron-ion (+dipol) ewald-force non-local-force convergence-correction
- -----------------------------------------------------------------------------------------------
- -.303E+02 -.134E+02 -.521E+02 0.303E+02 0.133E+02 0.546E+02 0.851E+00 0.134E+01 0.376E+01 -.660E-03 -.193E-02 0.245E-02
- -.137E+02 0.333E+02 -.291E+02 0.148E+02 -.328E+02 0.275E+02 0.234E+01 -.267E+01 -.276E+00 0.900E-04 0.242E-03 -.841E-03
- 0.108E+02 -.107E+02 -.121E+02 -.109E+02 0.115E+02 0.110E+02 -.174E+01 0.219E+01 0.999E+00 -.151E-02 -.710E-03 -.923E-03
- -.114E+02 -.249E+02 0.603E+01 0.122E+02 0.229E+02 -.577E+01 -.425E+00 0.157E+01 0.875E+00 0.211E-02 -.992E-03 -.967E-03
- -.996E+01 0.467E+02 0.206E+02 0.837E+01 -.453E+02 -.205E+02 -.152E+01 -.421E+01 0.620E+00 -.939E-04 0.115E-02 -.368E-03
- 0.605E+02 0.752E+00 0.137E+02 -.591E+02 0.977E+00 -.128E+02 -.446E+01 0.962E+00 -.234E+01 -.110E-02 0.385E-03 0.132E-02
- 0.580E+00 -.363E+01 -.363E+02 0.461E+00 0.376E+01 0.378E+02 0.401E+00 0.109E+00 0.223E+01 0.507E-03 -.207E-03 0.368E-02
- -.155E+02 -.305E+02 -.216E+02 0.154E+02 0.289E+02 0.186E+02 -.319E+00 0.175E+01 0.127E+01 0.176E-02 0.126E-02 -.128E-02
- 0.959E+00 -.101E+02 -.330E+01 -.122E+01 0.967E+01 0.253E+01 0.118E+01 0.141E+00 0.269E+01 -.252E-03 0.999E-03 -.146E-02
- 0.156E+01 0.591E+01 -.187E+02 -.227E+01 -.496E+01 0.153E+02 0.122E+01 0.311E+00 -.101E+01 -.218E-02 0.122E-02 -.177E-02
- -.507E+01 -.661E+01 0.140E+02 0.388E+01 0.679E+01 -.119E+02 -.360E+00 0.263E+00 -.200E+01 -.168E-02 0.954E-03 0.185E-02
- -.199E+02 0.754E+01 0.329E+02 0.218E+02 -.701E+01 -.322E+02 0.556E+00 0.437E+00 -.962E+00 0.291E-02 0.325E-03 -.937E-03
- 0.536E+02 0.415E+02 0.331E+02 -.517E+02 -.415E+02 -.317E+02 -.238E+01 -.307E+01 -.201E+01 -.117E-03 -.135E-02 0.703E-03
- -.301E+02 -.206E+02 0.371E+02 0.309E+02 0.223E+02 -.389E+02 0.541E+00 0.295E+01 -.358E+01 0.717E-03 0.105E-02 -.369E-02
- 0.460E+02 0.155E+02 0.176E+02 -.452E+02 -.159E+02 -.146E+02 -.255E+01 -.114E+01 -.266E+00 -.119E-02 -.139E-02 0.244E-02
- 0.164E+02 -.252E+02 0.336E+02 -.157E+02 0.245E+02 -.330E+02 -.672E+00 0.111E+01 -.273E+00 0.265E-02 -.101E-02 -.165E-02
- 0.920E+01 -.903E+01 -.403E+02 -.864E+01 0.835E+01 0.389E+02 -.178E+01 0.934E-01 0.421E+01 0.101E-02 -.568E-03 0.930E-03
- 0.293E+02 -.814E+01 0.812E+01 -.311E+02 0.752E+01 -.770E+01 0.456E+00 0.841E+00 -.104E+01 -.186E-02 -.155E-02 0.343E-03
- -.109E+02 -.647E+01 0.147E+02 0.130E+02 0.534E+01 -.146E+02 0.518E+00 0.323E+00 -.231E+01 0.969E-03 -.160E-02 0.145E-02
- 0.151E+02 -.369E+02 -.251E+02 -.135E+02 0.368E+02 0.256E+02 -.883E+00 0.312E+01 0.349E+01 0.543E-03 0.239E-02 0.271E-03
- -.925E+02 0.168E+02 -.389E+02 0.102E+03 -.201E+02 0.451E+02 -.672E+01 0.399E+01 -.799E+01 0.528E-02 -.225E-02 0.263E-02
- -.218E+02 -.644E+01 -.801E+02 0.362E+02 0.128E+02 0.847E+02 -.152E+02 -.739E+01 -.437E+01 0.741E-02 0.123E-02 0.101E-02
- -.125E+02 0.552E+01 -.129E+02 0.267E+02 -.702E+01 0.113E+02 -.135E+02 0.199E+01 0.306E+01 0.335E-02 -.344E-02 0.132E-02
- -.104E+03 -.397E+02 -.641E+01 0.118E+03 0.480E+02 0.794E+01 -.125E+02 -.781E+01 -.314E+00 0.393E-02 0.142E-02 -.263E-02
- -.314E+02 0.636E+01 0.188E+02 0.376E+02 -.169E+02 -.148E+02 -.601E+01 0.118E+02 -.447E+01 0.435E-02 -.758E-02 -.638E-04
- 0.342E+02 -.196E+02 0.186E+02 -.469E+02 0.151E+02 -.251E+02 0.122E+02 0.347E+01 0.535E+01 -.602E-02 -.514E-02 -.213E-02
- -.315E+02 -.274E+02 -.487E+02 0.351E+02 0.389E+02 0.500E+02 -.267E+01 -.126E+02 -.781E+00 -.269E-02 0.607E-02 0.602E-02
- -.257E+02 0.231E+02 -.448E+01 0.366E+02 -.243E+02 0.514E+01 -.973E+01 -.570E-01 -.286E+01 0.449E-02 -.926E-03 0.203E-02
- 0.660E+02 0.404E+02 -.298E+02 -.691E+02 -.468E+02 0.256E+02 0.265E+01 0.748E+01 0.629E+01 -.299E-02 -.317E-02 -.356E-02
- 0.158E+02 -.149E+02 0.631E+02 -.278E+02 0.230E+02 -.696E+02 0.126E+02 -.895E+01 0.446E+01 -.817E-02 0.488E-02 -.540E-02
- -.841E+02 -.436E+01 -.329E+02 0.937E+02 0.336E+01 0.423E+02 -.606E+01 0.236E+01 -.869E+01 0.230E-02 0.240E-03 0.467E-02
- 0.179E+02 0.756E+01 -.294E+02 -.781E+01 -.889E+01 0.385E+02 -.994E+01 0.959E+00 -.755E+01 0.480E-02 0.889E-03 0.409E-02
- -.627E+02 0.173E+02 0.261E+02 0.685E+02 -.227E+02 -.234E+02 -.538E+01 0.673E+01 -.386E+01 0.536E-02 0.257E-02 -.279E-02
- -.333E+01 0.232E+02 0.272E+02 0.812E+01 -.280E+02 -.315E+02 -.413E+01 0.494E+01 0.559E+01 0.524E-02 0.112E-02 -.162E-02
- 0.153E+02 0.548E+02 -.238E+02 -.639E+00 -.590E+02 0.250E+02 -.166E+02 0.336E+01 -.845E+00 0.166E-02 0.350E-02 0.391E-02
- -.629E+02 -.201E+01 -.501E+02 0.782E+02 0.393E+01 0.611E+02 -.155E+02 -.339E+01 -.103E+02 0.667E-02 0.309E-02 0.241E-02
- -.231E+02 -.793E+01 0.169E+02 0.248E+02 0.754E+01 -.126E+02 -.106E+01 -.141E+01 -.317E+01 0.323E-02 0.388E-02 0.322E-02
- 0.224E+02 -.359E+02 -.247E+02 -.212E+02 0.427E+02 0.242E+02 -.316E+01 -.511E+01 0.609E+00 0.240E-02 0.821E-02 0.236E-02
- -.760E+02 -.572E+02 -.448E+02 0.814E+02 0.626E+02 0.511E+02 -.480E+01 -.382E+01 -.639E+01 0.197E-02 0.215E-02 0.346E-02
- 0.292E+02 0.102E+02 -.143E+02 -.313E+02 -.175E+02 0.146E+02 0.288E+01 0.830E+01 0.734E+00 -.356E-02 -.538E-02 -.313E-02
- 0.403E+01 0.592E+02 0.465E+01 -.111E+02 -.678E+02 -.457E+01 0.847E+01 0.492E+01 -.239E+01 -.741E-02 -.256E-02 -.323E-02
- 0.561E+02 0.838E+01 0.311E+02 -.686E+02 -.196E+01 -.359E+02 0.129E+02 -.665E+01 0.478E+01 -.104E-01 0.291E-02 0.207E-02
- 0.479E+01 -.199E+02 -.652E+02 -.305E+01 0.230E+02 0.720E+02 -.986E+00 -.407E+01 -.467E+01 0.130E-02 -.866E-04 0.939E-02
- -.241E+02 -.451E+02 0.758E+02 0.271E+02 0.455E+02 -.818E+02 -.327E+01 0.755E+00 0.516E+01 0.500E-02 0.541E-03 -.543E-02
- -.428E+02 0.183E+02 0.931E+01 0.650E+02 -.224E+02 -.481E+01 -.234E+02 0.325E+01 -.703E+01 0.102E-01 -.224E-02 0.150E-02
- -.330E+01 0.102E+02 0.260E+02 0.101E+02 -.152E+02 -.190E+02 -.840E+01 0.436E+01 -.793E+01 0.526E-02 -.863E-03 -.158E-02
- -.167E+02 0.491E+02 0.396E+02 0.209E+02 -.584E+02 -.383E+02 -.577E+01 0.610E+01 -.157E+01 -.134E-02 -.582E-02 0.122E-02
- 0.140E+02 -.184E+02 0.105E+02 -.221E+02 0.233E+02 -.151E+02 0.653E+01 -.556E+01 0.561E+01 -.260E-02 0.243E-02 -.274E-02
- 0.610E+01 0.213E+02 -.832E+01 -.140E+02 -.238E+02 0.475E+01 0.888E+01 0.404E+01 0.364E+01 -.722E-02 -.483E-02 0.255E-04
- 0.442E+01 -.207E+02 -.681E+01 -.199E+01 0.203E+02 0.984E+01 -.278E+01 0.843E+00 -.372E+01 -.283E-03 -.371E-02 -.473E-03
- 0.400E+01 -.206E+02 -.283E+02 0.608E+00 0.280E+02 0.299E+02 -.420E+01 -.690E+01 -.132E+01 -.264E-03 0.487E-02 0.242E-02
- 0.394E+02 0.267E+01 -.994E+01 -.460E+02 0.297E+00 0.156E+02 0.565E+01 -.147E+01 -.593E+01 -.405E-02 -.568E-02 -.141E-02
- 0.125E+03 0.175E+02 0.260E+02 -.134E+03 -.168E+02 -.310E+02 0.848E+01 -.422E+00 0.393E+01 -.174E-02 -.525E-02 -.313E-02
- 0.396E+02 0.243E+02 0.115E+02 -.543E+02 -.290E+02 -.264E+02 0.163E+02 0.177E+01 0.154E+02 -.807E-02 -.328E-02 -.411E-02
- -.243E+02 -.242E+02 0.281E+02 0.187E+02 0.296E+02 -.290E+02 0.633E+01 -.542E+01 -.648E+00 -.177E-02 0.482E-02 -.100E-02
- 0.775E+02 0.484E+01 0.314E+02 -.874E+02 -.657E+01 -.326E+02 0.840E+01 0.196E+01 0.200E+01 -.203E-02 -.246E-02 -.270E-02
- 0.409E+02 0.179E+02 -.148E+02 -.538E+02 -.293E+02 0.142E+02 0.110E+02 0.109E+02 0.129E+01 -.393E-02 -.810E-02 0.823E-03
- 0.441E+01 -.190E+02 0.471E+02 -.124E+02 0.239E+02 -.547E+02 0.792E+01 -.622E+01 0.680E+01 -.390E-02 0.205E-02 -.694E-03
- 0.478E+02 0.447E+01 0.157E+02 -.598E+02 -.129E+02 -.240E+02 0.703E+01 0.830E+01 0.839E+01 -.598E-02 0.272E-02 -.851E-03
- 0.138E+02 -.259E+02 0.559E+02 -.269E+02 0.284E+02 -.669E+02 0.139E+02 0.727E+00 0.855E+01 -.283E-02 0.399E-02 -.104E-01
- -----------------------------------------------------------------------------------------------
- 0.387E+02 -.225E+02 0.112E+01 -.817E-13 -.270E-12 -.128E-12 -.387E+02 0.225E+02 -.109E+01 -.426E-03 -.105E-01 -.298E-02
-
-
- POSITION TOTAL-FORCE (eV/Angst)
- -----------------------------------------------------------------------------------
- 3.70876 -7.41380 3.44759 0.748721 1.048689 5.852722
- 4.16772 -4.15408 4.11338 3.183797 -1.801300 -1.885858
- 1.05647 -7.62390 8.72125 -1.682593 2.756820 -0.393391
- 1.89339 -5.85387 6.13016 0.414498 -0.757657 0.965271
- -0.30946 -3.99223 3.47479 -3.116362 -2.126502 0.811574
- 1.20299 -2.52658 0.82976 -2.275861 2.486317 -1.142835
- 3.39502 -0.85955 3.37874 1.433437 0.116484 3.538079
- -1.87178 -2.52849 6.04482 -0.467763 -0.248604 -2.068961
- -3.95628 -4.17876 3.83368 0.707415 -0.421730 1.429688
- -1.32128 -12.41991 6.68601 0.367707 1.299220 -4.541515
- 4.09150 -10.80745 4.00436 -1.523810 0.438982 0.542898
- -0.43955 -10.89737 3.71443 2.523472 0.911225 -0.010080
- 1.78796 -9.05014 1.34724 -0.130595 -2.705221 -0.242503
- 2.83602 -9.17965 6.75740 1.324190 4.479189 -5.076613
- 1.26308 -10.76636 8.89665 -1.408372 -1.513279 3.017194
- 0.13799 -7.53503 4.02189 0.397284 0.241008 0.658754
- -1.59929 -9.04941 6.06779 -0.783560 -0.695761 2.252351
- 1.76139 -5.69934 1.47482 -1.447768 -0.034704 -0.343260
- -1.88345 -5.73534 6.39774 2.536689 -0.936523 -1.953496
- 2.42034 -2.63665 6.22934 0.893544 2.465887 3.400972
- 3.52750 -6.15277 5.08044 2.431896 0.714955 -1.805337
- 5.52555 -7.20023 2.59274 -0.727216 -0.999227 0.169577
- -3.88010 -6.17830 5.16799 0.671692 0.482660 1.503593
- 2.54551 -7.33171 7.46679 1.193153 0.517961 1.211484
- 1.61044 -7.76036 5.29581 0.159242 1.281852 -0.424705
- 0.71184 -5.69601 7.95540 -0.506994 -0.984979 -1.225534
- 4.26530 -2.28803 5.12353 0.936550 -1.048797 0.584782
- -1.24652 -7.18595 7.76535 1.193609 -1.242866 -2.196123
- 6.11889 -4.65974 4.86936 -0.511433 1.017928 2.010636
- -0.97531 -2.23312 2.92190 0.676433 -0.856811 -2.108871
- -0.20030 -2.88382 5.06269 3.616592 1.356562 0.664333
- 1.24844 -3.78197 2.23275 0.142754 -0.369195 1.598748
- 2.90846 -4.44053 7.46982 0.442795 1.312107 -1.140076
- -2.23559 -4.19785 4.86989 0.668319 0.081541 1.290867
- 8.14648 -9.35042 4.74809 -2.018128 -0.891614 0.359191
- -1.60900 -3.97357 7.38074 -0.090531 -1.451479 0.723419
- 0.34681 -11.98150 5.08945 0.639499 -1.803253 1.113504
- 0.61438 -12.37915 7.51352 -1.882626 1.694465 0.128559
- 4.21026 -8.97665 4.93048 0.648311 1.602048 -0.127759
- 1.51272 -1.08876 2.34246 0.744086 0.957428 1.068110
- 3.63253 -9.11262 2.51481 1.354852 -3.756104 -2.301906
- -5.48266 -3.92186 5.13395 0.391915 -0.232446 -0.002799
- 1.90002 -1.06322 4.77211 0.759075 -0.997196 2.195615
- -0.52769 -8.99567 2.76246 -0.325574 1.174685 -0.934544
- 0.00848 -9.42672 5.24564 -1.114149 -0.823182 -2.520495
- 1.31544 -10.61475 2.48575 -1.569560 -0.702912 -0.966448
- 2.97869 -10.60395 7.97122 -1.562847 -3.189432 -0.276367
- 2.69930 -10.66840 5.38638 -1.652875 -0.574239 1.063289
- -2.13555 -11.13102 5.28313 0.999259 1.512967 0.068489
- -3.36788 -9.01649 4.94800 -0.343941 0.449275 -0.690470
- 3.45416 -5.56782 2.49395 0.415715 0.483514 0.262424
- 1.88929 -7.70813 2.75195 -0.910670 1.487496 -0.248461
- 6.85716 -7.32376 5.43216 -1.373891 0.274126 -1.104831
- 0.79115 -9.13071 7.57616 1.604575 -2.919377 0.419696
- 0.07367 -5.46373 5.41370 0.730152 0.034018 -1.501222
- 0.28082 -5.94225 2.69889 -1.470895 0.226000 0.781234
- 3.57710 -2.65536 2.67530 -1.861230 -0.512525 0.692791
- -1.54059 -7.26616 5.12880 -0.047612 -1.319955 -0.768206
- 2.52229 -4.00373 4.99130 -4.917939 -0.185760 0.044325
- 0.74520 -2.81954 7.73232 0.773564 3.197221 -2.421509
- -----------------------------------------------------------------------------------
- total drift: -0.017681 -0.009829 0.035063
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
- ---------------------------------------------------
- free energy TOTEN = -1717.68123322 eV
-
- energy without entropy= -1717.68123322 energy(sigma->0) = -1717.68123322
-
-
-
---------------------------------------------------------------------------------------------------------
-
-
- POTLOK: cpu time 1.1630: real time 1.1651
-
-
---------------------------------------------------------------------------------------------------------
-
-
- LOOP+: cpu time 151.0311: real time 151.7021
- 4ORBIT: cpu time 0.0000: real time 0.0000
-
- total amount of memory used by VASP MPI-rank0 70248. kBytes
-=======================================================================
-
- base : 30000. kBytes
- nonlr-proj: 13317. kBytes
- fftplans : 12220. kBytes
- grid : 7620. kBytes
- one-center: 124. kBytes
- wavefun : 6967. kBytes
-
-
-
- General timing and accounting informations for this job:
- ========================================================
-
- Total CPU time used (sec): 162.750
- User time (sec): 155.902
- System time (sec): 6.847
- Elapsed time (sec): 164.237
-
- Maximum memory used (kb): 839448.
- Average memory used (kb): 0.
-
- Minor page faults: 155034
- Major page faults: 0
- Voluntary context switches: 2423
diff --git a/mace-bench/3rdparty/SevenNet/example_inputs/data/label_2/OUTCAR_6 b/mace-bench/3rdparty/SevenNet/example_inputs/data/label_2/OUTCAR_6
deleted file mode 100644
index b66b44195050a9a39229688a79c9d7cf4ae07cb2..0000000000000000000000000000000000000000
--- a/mace-bench/3rdparty/SevenNet/example_inputs/data/label_2/OUTCAR_6
+++ /dev/null
@@ -1,2028 +0,0 @@
- vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Sep 11 2017 17:27:03) complex
-
- executed on GRP7IFC17NORMAL date 2022.08.24 18:31:10
- running on 32 total cores
- distrk: each k-point on 16 cores, 2 groups
- distr: one band on NCORES_PER_BAND= 8 cores, 2 groups
-
-
---------------------------------------------------------------------------------------------------------
-
-
- INCAR:
- POTCAR: PAW_PBE Hf 20Jan2003
- POTCAR: PAW_PBE O 08Apr2002
-
- -----------------------------------------------------------------------------
-| |
-| W W AA RRRRR N N II N N GGGG !!! |
-| W W A A R R NN N II NN N G G !!! |
-| W W A A R R N N N II N N N G !!! |
-| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
-| WW WW A A R R N NN II N NN G G |
-| W W A A R R N N II N N GGGG !!! |
-| |
-| You have enabled k-point parallelism (KPAR>1). |
-| This developmental code was originally written by Paul Kent at ORNL, |
-| and carefully double checked in Vienna. |
-| GW as well as linear response parallelism added by Martijn Marsman |
-| and Georg Kresse. |
-| Carefully verify results versus KPAR=1. |
-| Report problems to Paul Kent and Vienna. |
-| |
- -----------------------------------------------------------------------------
-
- POTCAR: PAW_PBE Hf 20Jan2003
- SHA256 = 0bb2207f9a10894133f750b65504b92b8afef976ae770762e0497daaaad8168a Hf
- COPYR = (c) Copyright 20Jan2003 Georg Kresse
- COPYR = This file is part of the software VASP. Any use, copying, and all ot
- COPYR = If you do not have a valid VASP license, you may not use, copy or di
- VRHFIN =Hf: 6s5d
- LEXCH = PE
- EATOM = 75.9011 eV, 5.5786 Ry
-
- TITEL = PAW_PBE Hf 20Jan2003
- LULTRA = F use ultrasoft PP ?
- IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
- RPACOR = 2.500 partial core radius
- POMASS = 178.490; ZVAL = 4.000 mass and valenz
- RCORE = 3.000 outmost cutoff radius
- RWIGS = 3.050; RWIGS = 1.614 wigner-seitz radius (au A)
- ENMAX = 220.334; ENMIN = 165.250 eV
- RCLOC = 2.212 cutoff for local pot
- LCOR = T correct aug charges
- LPAW = T paw PP
- EAUG = 335.116
- DEXC = 0.000
- RMAX = 3.077 core radius for proj-oper
- RAUG = 1.300 factor for augmentation sphere
- RDEP = 3.047 radius for radial grids
- RDEPT = 2.344 core radius for aug-charge
-
- Atomic configuration
- 16 entries
- n l j E occ.
- 1 0 0.50 -65259.4397 2.0000
- 2 0 0.50 -11157.9882 2.0000
- 2 1 1.50 -9795.2113 6.0000
- 3 0 0.50 -2541.4058 2.0000
- 3 1 1.50 -2134.4770 6.0000
- 3 2 2.50 -1653.5418 10.0000
- 4 0 0.50 -510.9575 2.0000
- 4 1 1.50 -377.5023 6.0000
- 4 2 2.50 -205.2085 10.0000
- 4 3 3.50 -15.4905 14.0000
- 5 0 0.50 -65.6020 2.0000
- 5 1 1.50 -34.2798 6.0000
- 5 2 2.50 -1.9877 3.0000
- 6 0 0.50 -4.7357 1.0000
- 6 1 1.50 -1.3606 0.0000
- 5 3 2.50 -1.3606 0.0000
- Description
- l E TYP RCUT TYP RCUT
- 2 -1.9876627 23 2.500
- 2 0.0744703 23 2.500
- 0 -4.7356889 23 2.600
- 0 3.2364747 23 2.600
- 1 -1.3605826 23 3.000
- 1 27.2116520 23 3.000
- local pseudopotential read in
- partial core-charges read in
- partial kinetic energy density read in
- atomic valenz-charges read in
- non local Contribution for L= 2 read in
- real space projection operators read in
- non local Contribution for L= 2 read in
- real space projection operators read in
- non local Contribution for L= 0 read in
- real space projection operators read in
- non local Contribution for L= 0 read in
- real space projection operators read in
- non local Contribution for L= 1 read in
- real space projection operators read in
- non local Contribution for L= 1 read in
- real space projection operators read in
- PAW grid and wavefunctions read in
-
- number of l-projection operators is LMAX = 6
- number of lm-projection operators is LMMAX = 18
-
- POTCAR: PAW_PBE O 08Apr2002
- SHA256 = 818f92134a0a090dccd8ba1447fa70422a3b330e708bb4f08108d8ae51209ddf O/
- COPYR = (c) Copyright 08Apr2002 Georg Kresse
- COPYR = This file is part of the software VASP. Any use, copying, and all ot
- COPYR = If you do not have a valid VASP license, you may not use, copy or di
- VRHFIN =O: s2p4
- LEXCH = PE
- EATOM = 432.3788 eV, 31.7789 Ry
-
- TITEL = PAW_PBE O 08Apr2002
- LULTRA = F use ultrasoft PP ?
- IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
- RPACOR = 1.200 partial core radius
- POMASS = 16.000; ZVAL = 6.000 mass and valenz
- RCORE = 1.520 outmost cutoff radius
- RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
- ENMAX = 400.000; ENMIN = 300.000 eV
- ICORE = 2 local potential
- LCOR = T correct aug charges
- LPAW = T paw PP
- EAUG = 605.392
- DEXC = 0.000
- RMAX = 1.553 core radius for proj-oper
- RAUG = 1.300 factor for augmentation sphere
- RDEP = 1.550 radius for radial grids
- RDEPT = 1.329 core radius for aug-charge
-
- Atomic configuration
- 4 entries
- n l j E occ.
- 1 0 0.50 -514.6923 2.0000
- 2 0 0.50 -23.9615 2.0000
- 2 1 0.50 -9.0305 4.0000
- 3 2 1.50 -9.5241 0.0000
- Description
- l E TYP RCUT TYP RCUT
- 0 -23.9615318 23 1.200
- 0 -9.5240782 23 1.200
- 1 -9.0304911 23 1.520
- 1 8.1634956 23 1.520
- 2 -9.5240782 7 1.500
- local pseudopotential read in
- partial core-charges read in
- partial kinetic energy density read in
- kinetic energy density of atom read in
- atomic valenz-charges read in
- non local Contribution for L= 0 read in
- real space projection operators read in
- non local Contribution for L= 0 read in
- real space projection operators read in
- non local Contribution for L= 1 read in
- real space projection operators read in
- non local Contribution for L= 1 read in
- real space projection operators read in
- PAW grid and wavefunctions read in
-
- number of l-projection operators is LMAX = 4
- number of lm-projection operators is LMMAX = 8
-
- PAW_PBE Hf 20Jan2003 :
- energy of atom 1 EATOM= -75.9011
- kinetic energy error for atom= 0.0007 (will be added to EATOM!!)
- PAW_PBE O 08Apr2002 :
- energy of atom 2 EATOM= -432.3788
- kinetic energy error for atom= 0.0224 (will be added to EATOM!!)
-
-
- POSCAR: Primitive Cell
- positions in direct lattice
- No initial velocities read in
-
- METAGGA = SCAN LMAXTAU = 0 LMIXTAU = F
-
- exchange correlation table for LEXCH = 8
- RHO(1)= 0.500 N(1) = 2000
- RHO(2)= 100.500 N(2) = 4000
-
-
-
---------------------------------------------------------------------------------------------------------
-
-
- ion position nearest neighbor table
- 1 0.543 0.776 0.292- 7 1.98 8 2.00 10 2.08 6 2.09 5 2.10 12 2.19 11 2.19 4 3.23
- 3 3.32 3 3.32 2 3.35 2 3.35 4 3.37 4 3.47 2 3.81 2 3.81
- 2 0.043 0.224 0.208- 8 1.98 7 2.00 9 2.08 5 2.09 6 2.10 11 2.19 12 2.19 3 3.23
- 4 3.32 4 3.32 1 3.35 1 3.35 3 3.37 3 3.47 1 3.81 1 3.81
- 3 0.957 0.776 0.792- 10 1.98 9 2.00 7 2.08 12 2.09 11 2.10 6 2.19 5 2.19 2 3.23
- 1 3.32 1 3.32 4 3.35 4 3.35 2 3.37 2 3.47 4 3.81 4 3.81
- 4 0.457 0.224 0.708- 9 1.98 10 2.00 8 2.08 11 2.09 12 2.10 5 2.19 6 2.19 1 3.23
- 2 3.32 2 3.32 3 3.35 3 3.35 1 3.37 1 3.47 3 3.81 3 3.81
- 5 0.757 0.052 0.478- 2 2.09 1 2.10 4 2.19 3 2.19
- 6 0.257 0.948 0.022- 1 2.09 2 2.10 3 2.19 4 2.19
- 7 0.832 0.569 0.154- 1 1.98 2 2.00 3 2.08
- 8 0.332 0.431 0.346- 2 1.98 1 2.00 4 2.08
- 9 0.168 0.431 0.846- 4 1.98 3 2.00 2 2.08
- 10 0.668 0.569 0.654- 3 1.98 4 2.00 1 2.08
- 11 0.743 0.052 0.978- 4 2.09 3 2.10 2 2.19 1 2.19
- 12 0.243 0.948 0.522- 3 2.09 4 2.10 1 2.19 2 2.19
-
- LATTYP: Found a simple monoclinic cell.
- ALAT = 7.7415262917
- B/A-ratio = 0.6517496159
- C/A-ratio = 1.5432771295
- COS(beta) = -0.9616437168
-
- Lattice vectors:
-
- A1 = ( 0.0000000000, -5.8276584059, -5.0960403089)
- A2 = ( -5.0455367868, 0.0000000000, 0.0000000000)
- A3 = ( 0.0000000000, 10.8060002956, 5.0959615490)
-
-
-Analysis of symmetry for initial positions (statically):
-=====================================================================
- Subroutine PRICEL returns:
- Original cell was already a primitive cell.
-
-
- Routine SETGRP: Setting up the symmetry group for a
- simple monoclinic supercell.
-
-
- Subroutine GETGRP returns: Found 4 space group operations
- (whereof 2 operations were pure point group operations)
- out of a pool of 4 trial point group operations.
-
-
-The static configuration has the point symmetry S_2 .
- The point group associated with its full space group is C_2h.
-
-
-Analysis of symmetry for dynamics (positions and initial velocities):
-=====================================================================
- Subroutine PRICEL returns:
- Original cell was already a primitive cell.
-
-
- Routine SETGRP: Setting up the symmetry group for a
- simple monoclinic supercell.
-
-
- Subroutine GETGRP returns: Found 4 space group operations
- (whereof 2 operations were pure point group operations)
- out of a pool of 4 trial point group operations.
-
-
-The dynamic configuration has the point symmetry S_2 .
- The point group associated with its full space group is C_2h.
-
-
-Analysis of constrained symmetry for selective dynamics:
-=====================================================================
- Subroutine PRICEL returns:
- Original cell was already a primitive cell.
-
-
- Routine SETGRP: Setting up the symmetry group for a
- simple monoclinic supercell.
-
-
- Subroutine GETGRP returns: Found 4 space group operations
- (whereof 2 operations were pure point group operations)
- out of a pool of 4 trial point group operations.
-
-
-The constrained configuration has the point symmetry S_2 .
- The point group associated with its full space group is C_2h.
-
-
- Subroutine INISYM returns: Found 4 space group operations
- (whereof 2 operations are pure point group operations),
- and found 1 'primitive' translations
-
-
-
- KPOINTS: Auto k-point
-
-Automatic generation of k-mesh.
-Space group operators:
- irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z
- 1 1.000000 0.000001 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
- 2 -1.000000 0.000001 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
- 3 1.000000 179.999999 1.000000 0.000000 0.000000 -0.500000 1.000000 0.500000
- 4 -1.000000 179.999999 1.000000 0.000000 0.000000 -0.500000 1.000000 0.500000
-
- Subroutine IBZKPT returns following result:
- ===========================================
-
- Found 10 irreducible k-points:
-
- Following reciprocal coordinates:
- Coordinates Weight
- 0.000000 0.000000 0.000000 1.000000
- 0.333333 0.000000 0.000000 2.000000
- 0.000000 0.333333 0.000000 2.000000
- 0.333333 0.333333 0.000000 4.000000
- 0.000000 0.000000 0.333333 2.000000
- 0.333333 0.000000 0.333333 4.000000
- 0.000000 0.333333 0.333333 2.000000
- 0.333333 0.333333 0.333333 4.000000
- 0.000000 -0.333333 0.333333 2.000000
- 0.333333 -0.333333 0.333333 4.000000
-
- Following cartesian coordinates:
- Coordinates Weight
- 0.000000 0.000000 0.000000 1.000000
- 0.066065 0.000000 0.000000 2.000000
- 0.000000 0.066957 -0.011159 2.000000
- 0.066065 0.066957 -0.011159 4.000000
- 0.000000 0.000001 0.065409 2.000000
- 0.066065 0.000001 0.065409 4.000000
- 0.000000 0.066958 0.054250 2.000000
- 0.066065 0.066958 0.054250 4.000000
- 0.000000 -0.066955 0.076568 2.000000
- 0.066065 -0.066955 0.076568 4.000000
-
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
- Dimension of arrays:
- k-points NKPTS = 10 k-points in BZ NKDIM = 10 number of bands NBANDS= 40
- number of dos NEDOS = 301 number of ions NIONS = 12
- non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
- total plane-waves NPLWV = 57600
- max r-space proj IRMAX = 1 max aug-charges IRDMAX= 30410
- dimension x,y,z NGX = 40 NGY = 36 NGZ = 40
- dimension x,y,z NGXF= 80 NGYF= 72 NGZF= 80
- support grid NGXF= 80 NGYF= 72 NGZF= 80
- ions per type = 4 8
- NGX,Y,Z is equivalent to a cutoff of 13.18, 12.02, 12.87 a.u.
- NGXF,Y,Z is equivalent to a cutoff of 26.36, 24.04, 25.74 a.u.
-
- SYSTEM = HfO2_p21c
- POSCAR = Primitive Cell
-
- Startparameter for this run:
- NWRITE = 2 write-flag & timer
- PREC = accura normal or accurate (medium, high low for compatibility)
- ISTART = 0 job : 0-new 1-cont 2-samecut
- ICHARG = 2 charge: 1-file 2-atom 10-const
- ISPIN = 1 spin polarized calculation?
- LNONCOLLINEAR = F non collinear calculations
- LSORBIT = F spin-orbit coupling
- INIWAV = 1 electr: 0-lowe 1-rand 2-diag
- LASPH = F aspherical Exc in radial PAW
- METAGGA= F non-selfconsistent MetaGGA calc.
-
- Electronic Relaxation 1
- ENCUT = 500.0 eV 36.75 Ry 6.06 a.u. 9.20 9.08 9.42*2*pi/ulx,y,z
- ENINI = 500.0 initial cutoff
- ENAUG = 605.4 eV augmentation charge cutoff
- NELM = 100; NELMIN= 2; NELMDL= -5 # of ELM steps
- EDIFF = 0.1E-05 stopping-criterion for ELM
- LREAL = F real-space projection
- NLSPLINE = F spline interpolate recip. space projectors
- LCOMPAT= F compatible to vasp.4.4
- GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
- LMAXPAW = -100 max onsite density
- LMAXMIX = 2 max onsite mixed and CHGCAR
- VOSKOWN= 0 Vosko Wilk Nusair interpolation
- ROPT = 0.00000 0.00000
- Ionic relaxation
- EDIFFG = -.2E-02 stopping-criterion for IOM
- NSW = 0 number of steps for IOM
- NBLOCK = 1; KBLOCK = 1 inner block; outer block
- IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
- NFREE = 1 steps in history (QN), initial steepest desc. (CG)
- ISIF = 3 stress and relaxation
- IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
- ISYM = 1 0-nonsym 1-usesym 2-fastsym
- LCORR = T Harris-Foulkes like correction to forces
-
- POTIM = 0.5000 time-step for ionic-motion
- TEIN = 0.0 initial temperature
- TEBEG = 0.0; TEEND = 0.0 temperature during run
- SMASS = -3.00 Nose mass-parameter (am)
- estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps =****** mass= -0.582E-27a.u.
- SCALEE = 1.0000 scale energy and forces
- NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
- PSTRESS= 0.0 pullay stress
-
- Mass of Ions in am
- POMASS = 178.49 16.00
- Ionic Valenz
- ZVAL = 4.00 6.00
- Atomic Wigner-Seitz radii
- RWIGS = -1.00 -1.00
- virtual crystal weights
- VCA = 1.00 1.00
- NELECT = 64.0000 total number of electrons
- NUPDOWN= -1.0000 fix difference up-down
-
- DOS related values:
- EMIN = 10.00; EMAX =-10.00 energy-range for DOS
- EFERMI = 0.00
- ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
-
- Electronic relaxation 2 (details)
- IALGO = 38 algorithm
- LDIAG = T sub-space diagonalisation (order eigenvalues)
- LSUBROT= F optimize rotation matrix (better conditioning)
- TURBO = 0 0=normal 1=particle mesh
- IRESTART = 0 0=no restart 2=restart with 2 vectors
- NREBOOT = 0 no. of reboots
- NMIN = 0 reboot dimension
- EREF = 0.00 reference energy to select bands
- IMIX = 4 mixing-type and parameters
- AMIX = 0.40; BMIX = 1.00
- AMIX_MAG = 1.60; BMIX_MAG = 1.00
- AMIN = 0.10
- WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
-
- Intra band minimization:
- WEIMIN = 0.0000 energy-eigenvalue tresh-hold
- EBREAK = 0.62E-08 absolut break condition
- DEPER = 0.30 relativ break condition
-
- TIME = 0.40 timestep for ELM
-
- volume/ion in A,a.u. = 10.67 71.99
- Fermi-wavevector in a.u.,A,eV,Ry = 1.299343 2.455403 22.970618 1.688293
- Thomas-Fermi vector in A = 2.430613
-
- Write flags
- LWAVE = F write WAVECAR
- LDOWNSAMPLE = F k-point downsampling of WAVECAR
- LCHARG = F write CHGCAR
- LVTOT = F write LOCPOT, total local potential
- LVHAR = F write LOCPOT, Hartree potential only
- LELF = F write electronic localiz. function (ELF)
- LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
-
-
- Dipole corrections
- LMONO = F monopole corrections only (constant potential shift)
- LDIPOL = F correct potential (dipole corrections)
- IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
- EPSILON= 1.0000000 bulk dielectric constant
-
- Exchange correlation treatment:
- GGA = -- GGA type
- LEXCH = 8 internal setting for exchange type
- VOSKOWN= 0 Vosko Wilk Nusair interpolation
- LHFCALC = F Hartree Fock is set to
- LHFONE = F Hartree Fock one center treatment
- AEXX = 0.0000 exact exchange contribution
-
- Linear response parameters
- LEPSILON= F determine dielectric tensor
- LRPA = F only Hartree local field effects (RPA)
- LNABLA = F use nabla operator in PAW spheres
- LVEL = F velocity operator in full k-point grid
- LINTERFAST= F fast interpolation
- KINTER = 0 interpolate to denser k-point grid
- CSHIFT =0.1000 complex shift for real part using Kramers Kronig
- OMEGAMAX= -1.0 maximum frequency
- DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
- RTIME = -0.100 relaxation time in fs
- (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
- DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
-
- Orbital magnetization related:
- ORBITALMAG= F switch on orbital magnetization
- LCHIMAG = F perturbation theory with respect to B field
- DQ = 0.001000 dq finite difference perturbation B field
- LLRAUG = F two centre corrections for induced B field
-
-
-
---------------------------------------------------------------------------------------------------------
-
-
- Static calculation
- charge density and potential will be updated during run
- non-spin polarized calculation
- Variant of blocked Davidson
- Davidson routine will perform the subspace rotation
- perform sub-space diagonalisation
- after iterative eigenvector-optimisation
- modified Broyden-mixing scheme, WC = 100.0
- initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
- Hartree-type preconditioning will be used
- using additional bands 8
- reciprocal scheme for non local part
- use partial core corrections
- calculate Harris-corrections to forces
- (improved forces if not selfconsistent)
- use gradient corrections
- use of overlap-Matrix (Vanderbilt PP)
- Gauss-broadening in eV SIGMA = 0.05
-
-
---------------------------------------------------------------------------------------------------------
-
-
- energy-cutoff : 500.00
- volume of cell : 128.01
- direct lattice vectors reciprocal lattice vectors
- 5.045536787 0.000000000 0.000000000 0.198194968 0.000000000 0.000000000
- 0.000000000 4.978341890 -0.000078760 0.000000000 0.200869564 -0.033476816
- 0.000000000 0.849316516 5.096119069 0.000000000 0.000003104 0.196227237
-
- length of vectors
- 5.045536787 4.978341890 5.166407660 0.198194968 0.203640072 0.196227237
-
-
-
- k-points in units of 2pi/SCALE and weight: Auto k-point
- 0.00000000 0.00000000 0.00000000 0.037
- 0.06606499 0.00000000 0.00000000 0.074
- 0.00000000 0.06695652 -0.01115894 0.074
- 0.06606499 0.06695652 -0.01115894 0.148
- 0.00000000 0.00000103 0.06540908 0.074
- 0.06606499 0.00000103 0.06540908 0.148
- 0.00000000 0.06695756 0.05425014 0.074
- 0.06606499 0.06695756 0.05425014 0.148
- 0.00000000 -0.06695549 0.07656802 0.074
- 0.06606499 -0.06695549 0.07656802 0.148
-
- k-points in reciprocal lattice and weights: Auto k-point
- 0.00000000 0.00000000 0.00000000 0.037
- 0.33333333 0.00000000 0.00000000 0.074
- 0.00000000 0.33333333 0.00000000 0.074
- 0.33333333 0.33333333 0.00000000 0.148
- 0.00000000 0.00000000 0.33333333 0.074
- 0.33333333 0.00000000 0.33333333 0.148
- 0.00000000 0.33333333 0.33333333 0.074
- 0.33333333 0.33333333 0.33333333 0.148
- 0.00000000 -0.33333333 0.33333333 0.074
- 0.33333333 -0.33333333 0.33333333 0.148
-
- position of ions in fractional coordinates (direct lattice)
- 0.54288322 0.77577220 0.29175508
- 0.04288322 0.22422780 0.20824492
- 0.95711678 0.77577220 0.79175508
- 0.45711678 0.22422780 0.70824492
- 0.75741482 0.05184460 0.47813308
- 0.25741482 0.94815540 0.02186692
- 0.83182355 0.56876319 0.15428653
- 0.33182355 0.43123681 0.34571347
- 0.16817645 0.43123681 0.84571347
- 0.66817645 0.56876319 0.65428653
- 0.74258518 0.05184460 0.97813308
- 0.24258518 0.94815540 0.52186692
-
- position of ions in cartesian coordinates (Angst):
- 2.73913725 4.10985163 1.48675750
- 0.21636886 1.29314852 1.06122327
- 4.82916793 4.53450989 4.03481704
- 2.30639954 1.71780678 3.60928280
- 3.82156436 0.66418648 2.43661903
- 1.29879596 4.73881367 0.11136175
- 4.19699631 2.96253571 0.78621776
- 1.67422792 2.44046444 1.76176302
- 0.84854047 2.86512270 4.30982255
- 3.37130887 3.38719397 3.33427729
- 3.74674082 1.08884473 4.98467856
- 1.22397243 5.16347193 2.65942128
-
-
-
---------------------------------------------------------------------------------------------------------
-
-
- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 3235
- k-point 2 : 0.3333 0.0000 0.0000 plane waves: 3246
- k-point 3 : 0.0000 0.3333 0.0000 plane waves: 3260
- k-point 4 : 0.3333 0.3333 0.0000 plane waves: 3264
- k-point 5 : 0.0000 0.0000 0.3333 plane waves: 3246
- k-point 6 : 0.3333 0.0000 0.3333 plane waves: 3248
- k-point 7 : 0.0000 0.3333 0.3333 plane waves: 3253
- k-point 8 : 0.3333 0.3333 0.3333 plane waves: 3254
- k-point 9 : 0.0000-0.3333 0.3333 plane waves: 3245
- k-point 10 : 0.3333-0.3333 0.3333 plane waves: 3251
-
- maximum and minimum number of plane-waves per node : 433 382
-
- maximum number of plane-waves: 3264
- maximum index in each direction:
- IXMAX= 9 IYMAX= 9 IZMAX= 9
- IXMIN= -9 IYMIN= -9 IZMIN= -9
-
-
- parallel 3D FFT for wavefunctions:
- minimum data exchange during FFTs selected (reduces bandwidth)
- parallel 3D FFT for charge:
- minimum data exchange during FFTs selected (reduces bandwidth)
-
-
- total amount of memory used by VASP MPI-rank0 36333. kBytes
-=======================================================================
-
- base : 30000. kBytes
- nonl-proj : 1277. kBytes
- fftplans : 1209. kBytes
- grid : 2402. kBytes
- one-center: 31. kBytes
- wavefun : 1414. kBytes
-
- INWAV: cpu time 0.0000: real time 0.0000
- Broyden mixing: mesh for mixing (old mesh)
- NGX = 19 NGY = 19 NGZ = 19
- (NGX = 80 NGY = 72 NGZ = 80)
- gives a total of 6859 points
-
- initial charge density was supplied:
- charge density of overlapping atoms calculated
- number of electron 64.0000000 magnetization
- keeping initial charge density in first step
-
-
---------------------------------------------------------------------------------------------------------
-
-
- Maximum index for augmentation-charges 1791 (set IRDMAX)
-
-
---------------------------------------------------------------------------------------------------------
-
-
- First call to EWALD: gamma= 0.352
- Maximum number of real-space cells 3x 3x 3
- Maximum number of reciprocal cells 3x 3x 3
-
- FEWALD: cpu time 0.0014: real time 0.0014
-
-
---------------------------------------- Iteration 1( 1) ---------------------------------------
-
-
- POTLOK: cpu time 0.0436: real time 0.0913
- SETDIJ: cpu time 0.0025: real time 0.0025
- EDDAV: cpu time 0.2458: real time 0.2464
- DOS: cpu time 0.0004: real time 0.0004
- --------------------------------------------
- LOOP: cpu time 0.2923: real time 0.3406
-
- eigenvalue-minimisations : 800
- total energy-change (2. order) : 0.1473633E+03 (-0.3436984E+04)
- number of electron 64.0000000 magnetization
- augmentation part 64.0000000 magnetization
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 257.69365871
- Ewald energy TEWEN = -3156.08563984
- -Hartree energ DENC = -902.80395378
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 75.22532175
- PAW double counting = 3196.24842107 -3219.62951610
- entropy T*S EENTRO = -0.00142657
- eigenvalues EBANDS = 134.26357121
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = 147.36333012 eV
-
- energy without entropy = 147.36475669 energy(sigma->0) = 147.36404340
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 2) ---------------------------------------
-
-
- EDDAV: cpu time 0.2955: real time 0.2992
- DOS: cpu time 0.0002: real time 0.0002
- --------------------------------------------
- LOOP: cpu time 0.2957: real time 0.2994
-
- eigenvalue-minimisations : 1072
- total energy-change (2. order) :-0.5021166E+03 (-0.4850745E+03)
- number of electron 64.0000000 magnetization
- augmentation part 64.0000000 magnetization
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 257.69365871
- Ewald energy TEWEN = -3156.08563984
- -Hartree energ DENC = -902.80395378
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 75.22532175
- PAW double counting = 3196.24842107 -3219.62951610
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -367.85441192
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -354.75322645 eV
-
- energy without entropy = -354.75322645 energy(sigma->0) = -354.75322645
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 3) ---------------------------------------
-
-
- EDDAV: cpu time 0.2730: real time 0.2739
- DOS: cpu time 0.0002: real time 0.0002
- --------------------------------------------
- LOOP: cpu time 0.2732: real time 0.2741
-
- eigenvalue-minimisations : 960
- total energy-change (2. order) :-0.2638211E+02 (-0.2625204E+02)
- number of electron 64.0000000 magnetization
- augmentation part 64.0000000 magnetization
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 257.69365871
- Ewald energy TEWEN = -3156.08563984
- -Hartree energ DENC = -902.80395378
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 75.22532175
- PAW double counting = 3196.24842107 -3219.62951610
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -394.23652007
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -381.13533459 eV
-
- energy without entropy = -381.13533459 energy(sigma->0) = -381.13533459
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 4) ---------------------------------------
-
-
- EDDAV: cpu time 0.2754: real time 0.2763
- DOS: cpu time 0.0002: real time 0.0002
- --------------------------------------------
- LOOP: cpu time 0.2756: real time 0.2765
-
- eigenvalue-minimisations : 968
- total energy-change (2. order) :-0.3717037E+00 (-0.3705269E+00)
- number of electron 64.0000000 magnetization
- augmentation part 64.0000000 magnetization
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 257.69365871
- Ewald energy TEWEN = -3156.08563984
- -Hartree energ DENC = -902.80395378
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 75.22532175
- PAW double counting = 3196.24842107 -3219.62951610
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -394.60822372
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -381.50703825 eV
-
- energy without entropy = -381.50703825 energy(sigma->0) = -381.50703825
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 5) ---------------------------------------
-
-
- EDDAV: cpu time 0.2665: real time 0.2675
- DOS: cpu time 0.0002: real time 0.0002
- CHARGE: cpu time 0.1095: real time 0.1097
- MIXING: cpu time 0.0013: real time 0.0014
- --------------------------------------------
- LOOP: cpu time 0.3775: real time 0.3788
-
- eigenvalue-minimisations : 928
- total energy-change (2. order) :-0.7929114E-02 (-0.7925689E-02)
- number of electron 63.9999989 magnetization
- augmentation part 6.7358720 magnetization
-
- Broyden mixing:
- rms(total) = 0.57406E+01 rms(broyden)= 0.57404E+01
- rms(prec ) = 0.72527E+01
- weight for this iteration 100.00
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 257.69365871
- Ewald energy TEWEN = -3156.08563984
- -Hartree energ DENC = -902.80395378
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 75.22532175
- PAW double counting = 3196.24842107 -3219.62951610
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -394.61615284
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -381.51496736 eV
-
- energy without entropy = -381.51496736 energy(sigma->0) = -381.51496736
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 6) ---------------------------------------
-
-
- POTLOK: cpu time 0.0404: real time 0.0407
- SETDIJ: cpu time 0.0194: real time 0.0194
- EDDAV: cpu time 0.2639: real time 0.2647
- DOS: cpu time 0.0002: real time 0.0002
- CHARGE: cpu time 0.1058: real time 0.1060
- MIXING: cpu time 0.0011: real time 0.0011
- --------------------------------------------
- LOOP: cpu time 0.4309: real time 0.4323
-
- eigenvalue-minimisations : 920
- total energy-change (2. order) : 0.3504811E+02 (-0.6994518E+01)
- number of electron 63.9999992 magnetization
- augmentation part 5.8905898 magnetization
-
- Broyden mixing:
- rms(total) = 0.28995E+01 rms(broyden)= 0.28994E+01
- rms(prec ) = 0.30489E+01
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.6076
- 1.6076
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 257.69365871
- Ewald energy TEWEN = -3156.08563984
- -Hartree energ DENC = -1065.18746725
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 99.01751428
- PAW double counting = 4662.02176483 -4687.85751171
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -218.52207296
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -346.46686028 eV
-
- energy without entropy = -346.46686028 energy(sigma->0) = -346.46686028
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 7) ---------------------------------------
-
-
- POTLOK: cpu time 0.0404: real time 0.0407
- SETDIJ: cpu time 0.0193: real time 0.0194
- EDDAV: cpu time 0.2979: real time 0.2987
- DOS: cpu time 0.0002: real time 0.0002
- CHARGE: cpu time 0.1060: real time 0.1063
- MIXING: cpu time 0.0012: real time 0.0012
- --------------------------------------------
- LOOP: cpu time 0.4650: real time 0.4665
-
- eigenvalue-minimisations : 1112
- total energy-change (2. order) :-0.1146851E+01 (-0.3583562E+00)
- number of electron 63.9999992 magnetization
- augmentation part 5.7783006 magnetization
-
- Broyden mixing:
- rms(total) = 0.12729E+01 rms(broyden)= 0.12729E+01
- rms(prec ) = 0.13511E+01
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.7365
- 1.1477 2.3253
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 257.69365871
- Ewald energy TEWEN = -3156.08563984
- -Hartree energ DENC = -1087.29253463
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 98.20580272
- PAW double counting = 6192.27255734 -6218.95292998
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -195.90751946
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -347.61371149 eV
-
- energy without entropy = -347.61371149 energy(sigma->0) = -347.61371149
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 8) ---------------------------------------
-
-
- POTLOK: cpu time 0.0404: real time 0.0407
- SETDIJ: cpu time 0.0194: real time 0.0195
- EDDAV: cpu time 0.2698: real time 0.2705
- DOS: cpu time 0.0002: real time 0.0002
- CHARGE: cpu time 0.1067: real time 0.1069
- MIXING: cpu time 0.0012: real time 0.0012
- --------------------------------------------
- LOOP: cpu time 0.4377: real time 0.4390
-
- eigenvalue-minimisations : 944
- total energy-change (2. order) : 0.3260899E-01 (-0.9074028E-01)
- number of electron 63.9999992 magnetization
- augmentation part 5.8949094 magnetization
-
- Broyden mixing:
- rms(total) = 0.13722E+00 rms(broyden)= 0.13717E+00
- rms(prec ) = 0.24934E+00
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.4835
- 2.3985 1.0260 1.0260
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 257.69365871
- Ewald energy TEWEN = -3156.08563984
- -Hartree energ DENC = -1078.52390206
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 98.98709434
- PAW double counting = 7742.46254432 -7769.93252792
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -204.63522371
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -347.58110249 eV
-
- energy without entropy = -347.58110249 energy(sigma->0) = -347.58110249
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 9) ---------------------------------------
-
-
- POTLOK: cpu time 0.0404: real time 0.0407
- SETDIJ: cpu time 0.0192: real time 0.0193
- EDDAV: cpu time 0.2725: real time 0.2734
- DOS: cpu time 0.0002: real time 0.0002
- CHARGE: cpu time 0.1054: real time 0.1058
- MIXING: cpu time 0.0013: real time 0.0013
- --------------------------------------------
- LOOP: cpu time 0.4391: real time 0.4407
-
- eigenvalue-minimisations : 960
- total energy-change (2. order) : 0.3628082E-01 (-0.1697217E-01)
- number of electron 63.9999992 magnetization
- augmentation part 5.8508934 magnetization
-
- Broyden mixing:
- rms(total) = 0.36157E-01 rms(broyden)= 0.36130E-01
- rms(prec ) = 0.55407E-01
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.6403
- 2.2665 2.2665 1.0141 1.0141
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 257.69365871
- Ewald energy TEWEN = -3156.08563984
- -Hartree energ DENC = -1085.73434117
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 100.17008775
- PAW double counting = 7820.41778095 -7848.02399742
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -198.43526432
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -347.54482167 eV
-
- energy without entropy = -347.54482167 energy(sigma->0) = -347.54482167
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 10) ---------------------------------------
-
-
- POTLOK: cpu time 0.0403: real time 0.0407
- SETDIJ: cpu time 0.0194: real time 0.0194
- EDDAV: cpu time 0.2783: real time 0.2790
- DOS: cpu time 0.0002: real time 0.0002
- CHARGE: cpu time 0.1059: real time 0.1061
- MIXING: cpu time 0.0012: real time 0.0012
- --------------------------------------------
- LOOP: cpu time 0.4454: real time 0.4467
-
- eigenvalue-minimisations : 984
- total energy-change (2. order) :-0.1873022E-02 (-0.2914462E-02)
- number of electron 63.9999992 magnetization
- augmentation part 5.8493094 magnetization
-
- Broyden mixing:
- rms(total) = 0.25981E-01 rms(broyden)= 0.25971E-01
- rms(prec ) = 0.46430E-01
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.4981
- 2.4382 2.2473 1.1320 0.8365 0.8365
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 257.69365871
- Ewald energy TEWEN = -3156.08563984
- -Hartree energ DENC = -1086.15978717
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 100.11386870
- PAW double counting = 7833.04619259 -7860.74184499
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -197.86603634
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -347.54669469 eV
-
- energy without entropy = -347.54669469 energy(sigma->0) = -347.54669469
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 11) ---------------------------------------
-
-
- POTLOK: cpu time 0.0403: real time 0.0407
- SETDIJ: cpu time 0.0192: real time 0.0192
- EDDAV: cpu time 0.2722: real time 0.2729
- DOS: cpu time 0.0002: real time 0.0002
- CHARGE: cpu time 0.1053: real time 0.1055
- MIXING: cpu time 0.0013: real time 0.0013
- --------------------------------------------
- LOOP: cpu time 0.4385: real time 0.4398
-
- eigenvalue-minimisations : 960
- total energy-change (2. order) :-0.3085550E-03 (-0.7922855E-03)
- number of electron 63.9999992 magnetization
- augmentation part 5.8399913 magnetization
-
- Broyden mixing:
- rms(total) = 0.28461E-01 rms(broyden)= 0.28457E-01
- rms(prec ) = 0.47300E-01
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.5073
- 2.5374 2.5374 0.9745 0.9745 1.0101 1.0101
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 257.69365871
- Ewald energy TEWEN = -3156.08563984
- -Hartree energ DENC = -1087.54981727
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 100.21228588
- PAW double counting = 7846.34881157 -7874.07986322
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -196.53933274
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -347.54700325 eV
-
- energy without entropy = -347.54700325 energy(sigma->0) = -347.54700325
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 12) ---------------------------------------
-
-
- POTLOK: cpu time 0.0403: real time 0.0406
- SETDIJ: cpu time 0.0193: real time 0.0194
- EDDAV: cpu time 0.2722: real time 0.2731
- DOS: cpu time 0.0002: real time 0.0002
- CHARGE: cpu time 0.1052: real time 0.1054
- MIXING: cpu time 0.0013: real time 0.0013
- --------------------------------------------
- LOOP: cpu time 0.4384: real time 0.4400
-
- eigenvalue-minimisations : 960
- total energy-change (2. order) : 0.1225145E-02 (-0.7320458E-03)
- number of electron 63.9999992 magnetization
- augmentation part 5.8476619 magnetization
-
- Broyden mixing:
- rms(total) = 0.35868E-02 rms(broyden)= 0.35660E-02
- rms(prec ) = 0.54409E-02
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.4847
- 2.9278 2.4016 1.1637 0.9534 0.9534 0.9966 0.9966
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 257.69365871
- Ewald energy TEWEN = -3156.08563984
- -Hartree energ DENC = -1086.55129321
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 100.10754793
- PAW double counting = 7841.61827708 -7869.35606755
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -197.42515489
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -347.54577810 eV
-
- energy without entropy = -347.54577810 energy(sigma->0) = -347.54577810
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 13) ---------------------------------------
-
-
- POTLOK: cpu time 0.0403: real time 0.0407
- SETDIJ: cpu time 0.0193: real time 0.0194
- EDDAV: cpu time 0.2726: real time 0.2733
- DOS: cpu time 0.0002: real time 0.0002
- CHARGE: cpu time 0.1056: real time 0.1058
- MIXING: cpu time 0.0013: real time 0.0013
- --------------------------------------------
- LOOP: cpu time 0.4394: real time 0.4407
-
- eigenvalue-minimisations : 960
- total energy-change (2. order) : 0.1162659E-04 (-0.3802832E-04)
- number of electron 63.9999992 magnetization
- augmentation part 5.8465936 magnetization
-
- Broyden mixing:
- rms(total) = 0.31346E-02 rms(broyden)= 0.31344E-02
- rms(prec ) = 0.56169E-02
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.4880
- 2.7526 2.4733 1.5639 1.0505 1.0505 0.9143 1.0494 1.0494
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 257.69365871
- Ewald energy TEWEN = -3156.08563984
- -Hartree energ DENC = -1086.62732289
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 100.16059135
- PAW double counting = 7846.03173389 -7873.77842145
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -197.39325991
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -347.54576648 eV
-
- energy without entropy = -347.54576648 energy(sigma->0) = -347.54576648
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 14) ---------------------------------------
-
-
- POTLOK: cpu time 0.0404: real time 0.0408
- SETDIJ: cpu time 0.0191: real time 0.0192
- EDDAV: cpu time 0.2722: real time 0.2730
- DOS: cpu time 0.0002: real time 0.0002
- CHARGE: cpu time 0.1053: real time 0.1056
- MIXING: cpu time 0.0014: real time 0.0014
- --------------------------------------------
- LOOP: cpu time 0.4386: real time 0.4401
-
- eigenvalue-minimisations : 960
- total energy-change (2. order) : 0.3467099E-04 (-0.1281118E-04)
- number of electron 63.9999992 magnetization
- augmentation part 5.8475511 magnetization
-
- Broyden mixing:
- rms(total) = 0.84445E-03 rms(broyden)= 0.84307E-03
- rms(prec ) = 0.11873E-02
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.5400
- 3.0077 2.4655 2.4655 1.0228 1.0228 0.9970 0.9970 0.9407 0.9407
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 257.69365871
- Ewald energy TEWEN = -3156.08563984
- -Hartree energ DENC = -1086.45449060
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 100.14083882
- PAW double counting = 7844.98542935 -7872.72876616
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -197.54965575
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -347.54573181 eV
-
- energy without entropy = -347.54573181 energy(sigma->0) = -347.54573181
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 15) ---------------------------------------
-
-
- POTLOK: cpu time 0.0403: real time 0.0408
- SETDIJ: cpu time 0.0192: real time 0.0192
- EDDAV: cpu time 0.2342: real time 0.2348
- DOS: cpu time 0.0002: real time 0.0002
- CHARGE: cpu time 0.1051: real time 0.1053
- MIXING: cpu time 0.0016: real time 0.0016
- --------------------------------------------
- LOOP: cpu time 0.4006: real time 0.4019
-
- eigenvalue-minimisations : 736
- total energy-change (2. order) : 0.1833221E-05 (-0.2618557E-06)
- number of electron 63.9999992 magnetization
- augmentation part 5.8475151 magnetization
-
- Broyden mixing:
- rms(total) = 0.51525E-03 rms(broyden)= 0.51521E-03
- rms(prec ) = 0.88275E-03
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.4969
- 2.8087 2.4605 2.4605 1.0449 1.0449 1.1152 1.1152 1.0006 1.0006 0.9175
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 257.69365871
- Ewald energy TEWEN = -3156.08563984
- -Hartree energ DENC = -1086.45494718
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 100.14730369
- PAW double counting = 7846.09275031 -7873.83619552
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -197.55555379
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -347.54572997 eV
-
- energy without entropy = -347.54572997 energy(sigma->0) = -347.54572997
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 16) ---------------------------------------
-
-
- POTLOK: cpu time 0.0399: real time 0.0403
- SETDIJ: cpu time 0.0197: real time 0.0198
- EDDAV: cpu time 0.2505: real time 0.2511
- DOS: cpu time 0.0002: real time 0.0002
- CHARGE: cpu time 0.1046: real time 0.1050
- MIXING: cpu time 0.0017: real time 0.0017
- --------------------------------------------
- LOOP: cpu time 0.4167: real time 0.4181
-
- eigenvalue-minimisations : 848
- total energy-change (2. order) : 0.1350969E-05 (-0.3285255E-06)
- number of electron 63.9999992 magnetization
- augmentation part 5.8475558 magnetization
-
- Broyden mixing:
- rms(total) = 0.14837E-03 rms(broyden)= 0.14805E-03
- rms(prec ) = 0.19166E-03
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.3995
- 2.8009 2.4647 2.4647 1.0483 1.0483 1.1558 1.1558 1.0436 0.9399 0.9399
- 0.3323
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 257.69365871
- Ewald energy TEWEN = -3156.08563984
- -Hartree energ DENC = -1086.44852717
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 100.14624808
- PAW double counting = 7845.87658074 -7873.61923657
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -197.56170624
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -347.54572862 eV
-
- energy without entropy = -347.54572862 energy(sigma->0) = -347.54572862
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 17) ---------------------------------------
-
-
- POTLOK: cpu time 0.0399: real time 0.0402
- SETDIJ: cpu time 0.0197: real time 0.0198
- EDDAV: cpu time 0.2180: real time 0.2185
- DOS: cpu time 0.0002: real time 0.0002
- --------------------------------------------
- LOOP: cpu time 0.2779: real time 0.2788
-
- eigenvalue-minimisations : 640
- total energy-change (2. order) : 0.1984772E-06 (-0.5050836E-07)
- number of electron 63.9999992 magnetization
- augmentation part 5.8475558 magnetization
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 257.69365871
- Ewald energy TEWEN = -3156.08563984
- -Hartree energ DENC = -1086.44688994
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 100.14635492
- PAW double counting = 7845.80327151 -7873.54568252
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -197.56369493
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -347.54572842 eV
-
- energy without entropy = -347.54572842 energy(sigma->0) = -347.54572842
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
- average (electrostatic) potential at core
- the test charge radii are 1.2481 0.7215
- (the norm of the test charge is 1.0000)
- 1 -39.2387 2 -39.2387 3 -39.2387 4 -39.2387 5 -73.8161
- 6 -73.8161 7 -73.5307 8 -73.5307 9 -73.5307 10 -73.5307
- 11 -73.8161 12 -73.8161
-
-
-
- E-fermi : 3.6773 XC(G=0): -12.3118 alpha+bet :-13.2567
-
-
- k-point 1 : 0.0000 0.0000 0.0000
- band No. band energies occupation
- 1 -16.0526 2.00000
- 2 -14.6169 2.00000
- 3 -14.4816 2.00000
- 4 -14.3942 2.00000
- 5 -14.0193 2.00000
- 6 -13.8875 2.00000
- 7 -13.8649 2.00000
- 8 -13.7618 2.00000
- 9 -2.4465 2.00000
- 10 -2.3866 2.00000
- 11 -1.7130 2.00000
- 12 -1.6355 2.00000
- 13 -1.4812 2.00000
- 14 -1.1290 2.00000
- 15 -0.2442 2.00000
- 16 0.0018 2.00000
- 17 0.2999 2.00000
- 18 0.4277 2.00000
- 19 0.4946 2.00000
- 20 0.6374 2.00000
- 21 1.2911 2.00000
- 22 1.3802 2.00000
- 23 1.4413 2.00000
- 24 1.4747 2.00000
- 25 1.7092 2.00000
- 26 2.2524 2.00000
- 27 2.2757 2.00000
- 28 2.4349 2.00000
- 29 2.8461 2.00000
- 30 2.9354 2.00000
- 31 3.3085 2.00000
- 32 3.4293 2.00000
- 33 8.7680 0.00000
- 34 9.4688 0.00000
- 35 9.5117 0.00000
- 36 9.9721 0.00000
- 37 10.1704 0.00000
- 38 10.3889 0.00000
- 39 10.8248 0.00000
- 40 10.8532 0.00000
-
- k-point 2 : 0.3333 0.0000 0.0000
- band No. band energies occupation
- 1 -15.6292 2.00000
- 2 -14.7599 2.00000
- 3 -14.4062 2.00000
- 4 -14.3684 2.00000
- 5 -14.2357 2.00000
- 6 -13.9954 2.00000
- 7 -13.9206 2.00000
- 8 -13.8753 2.00000
- 9 -2.1472 2.00000
- 10 -2.0458 2.00000
- 11 -1.6382 2.00000
- 12 -1.3222 2.00000
- 13 -1.1047 2.00000
- 14 -0.9055 2.00000
- 15 -0.6380 2.00000
- 16 -0.4819 2.00000
- 17 -0.3423 2.00000
- 18 0.3366 2.00000
- 19 0.7245 2.00000
- 20 0.7760 2.00000
- 21 1.0172 2.00000
- 22 1.3216 2.00000
- 23 1.7242 2.00000
- 24 1.7444 2.00000
- 25 1.8513 2.00000
- 26 1.9137 2.00000
- 27 2.3122 2.00000
- 28 2.4581 2.00000
- 29 2.4909 2.00000
- 30 2.6873 2.00000
- 31 3.0576 2.00000
- 32 3.1751 2.00000
- 33 9.4120 0.00000
- 34 9.4690 0.00000
- 35 9.6229 0.00000
- 36 9.9039 0.00000
- 37 10.1327 0.00000
- 38 10.4639 0.00000
- 39 10.8036 0.00000
- 40 10.8644 0.00000
-
- k-point 3 : 0.0000 0.3333 0.0000
- band No. band energies occupation
- 1 -15.6670 2.00000
- 2 -14.5063 2.00000
- 3 -14.4967 2.00000
- 4 -14.4487 2.00000
- 5 -14.3560 2.00000
- 6 -13.9534 2.00000
- 7 -13.8975 2.00000
- 8 -13.8145 2.00000
- 9 -2.4473 2.00000
- 10 -1.9962 2.00000
- 11 -1.5191 2.00000
- 12 -1.4551 2.00000
- 13 -1.4106 2.00000
- 14 -1.1359 2.00000
- 15 -0.4410 2.00000
- 16 -0.3657 2.00000
- 17 0.0735 2.00000
- 18 0.1942 2.00000
- 19 0.6328 2.00000
- 20 0.8622 2.00000
- 21 0.9552 2.00000
- 22 1.2709 2.00000
- 23 1.5850 2.00000
- 24 1.9103 2.00000
- 25 2.0083 2.00000
- 26 2.0467 2.00000
- 27 2.0685 2.00000
- 28 2.5721 2.00000
- 29 2.7540 2.00000
- 30 2.8311 2.00000
- 31 2.9272 2.00000
- 32 3.3658 2.00000
- 33 8.4657 0.00000
- 34 9.3127 0.00000
- 35 9.5811 0.00000
- 36 9.5914 0.00000
- 37 10.3055 0.00000
- 38 10.5889 0.00000
- 39 10.5896 0.00000
- 40 10.9605 0.00000
-
- k-point 4 : 0.3333 0.3333 0.0000
- band No. band energies occupation
- 1 -15.3795 2.00000
- 2 -14.7736 2.00000
- 3 -14.4240 2.00000
- 4 -14.4076 2.00000
- 5 -14.2964 2.00000
- 6 -14.1226 2.00000
- 7 -13.9510 2.00000
- 8 -13.8660 2.00000
- 9 -2.0895 2.00000
- 10 -1.5420 2.00000
- 11 -1.4037 2.00000
- 12 -1.1732 2.00000
- 13 -1.1183 2.00000
- 14 -0.8381 2.00000
- 15 -0.7050 2.00000
- 16 -0.4409 2.00000
- 17 -0.0910 2.00000
- 18 0.2056 2.00000
- 19 0.4694 2.00000
- 20 0.8186 2.00000
- 21 0.9963 2.00000
- 22 1.1759 2.00000
- 23 1.3561 2.00000
- 24 1.6046 2.00000
- 25 1.7735 2.00000
- 26 2.0332 2.00000
- 27 2.1857 2.00000
- 28 2.3889 2.00000
- 29 2.4663 2.00000
- 30 2.6736 2.00000
- 31 2.7932 2.00000
- 32 2.9149 2.00000
- 33 8.8395 0.00000
- 34 9.1650 0.00000
- 35 9.6047 0.00000
- 36 9.9382 0.00000
- 37 10.3078 0.00000
- 38 10.5714 0.00000
- 39 10.8376 0.00000
- 40 10.8916 0.00000
-
- k-point 5 : 0.0000 0.0000 0.3333
- band No. band energies occupation
- 1 -15.6532 2.00000
- 2 -14.8051 2.00000
- 3 -14.4842 2.00000
- 4 -14.3770 2.00000
- 5 -14.0580 2.00000
- 6 -14.0023 2.00000
- 7 -13.9824 2.00000
- 8 -13.8343 2.00000
- 9 -2.0875 2.00000
- 10 -1.7942 2.00000
- 11 -1.4818 2.00000
- 12 -1.3018 2.00000
- 13 -0.8248 2.00000
- 14 -0.7103 2.00000
- 15 -0.7027 2.00000
- 16 -0.4229 2.00000
- 17 -0.3259 2.00000
- 18 0.4394 2.00000
- 19 0.5469 2.00000
- 20 0.6786 2.00000
- 21 0.9087 2.00000
- 22 0.9863 2.00000
- 23 1.3329 2.00000
- 24 1.4529 2.00000
- 25 1.8199 2.00000
- 26 1.8906 2.00000
- 27 2.0316 2.00000
- 28 2.4336 2.00000
- 29 2.7530 2.00000
- 30 2.8410 2.00000
- 31 2.8860 2.00000
- 32 3.0925 2.00000
- 33 8.9165 0.00000
- 34 9.1646 0.00000
- 35 9.5182 0.00000
- 36 9.8477 0.00000
- 37 10.4932 0.00000
- 38 10.6365 0.00000
- 39 11.1182 0.00000
- 40 11.2026 0.00000
-
- k-point 6 : 0.3333 0.0000 0.3333
- band No. band energies occupation
- 1 -15.3413 2.00000
- 2 -14.7416 2.00000
- 3 -14.6749 2.00000
- 4 -14.5168 2.00000
- 5 -14.0992 2.00000
- 6 -14.0129 2.00000
- 7 -13.9458 2.00000
- 8 -13.9095 2.00000
- 9 -1.6586 2.00000
- 10 -1.5063 2.00000
- 11 -1.4426 2.00000
- 12 -1.2491 2.00000
- 13 -0.9938 2.00000
- 14 -0.7912 2.00000
- 15 -0.6330 2.00000
- 16 -0.3816 2.00000
- 17 -0.1618 2.00000
- 18 0.1528 2.00000
- 19 0.3710 2.00000
- 20 0.6455 2.00000
- 21 0.9244 2.00000
- 22 1.1162 2.00000
- 23 1.3290 2.00000
- 24 1.4440 2.00000
- 25 1.5635 2.00000
- 26 1.8210 2.00000
- 27 2.1753 2.00000
- 28 2.3364 2.00000
- 29 2.5796 2.00000
- 30 2.6969 2.00000
- 31 2.8175 2.00000
- 32 2.9642 2.00000
- 33 9.1627 0.00000
- 34 9.3197 0.00000
- 35 9.6211 0.00000
- 36 9.6893 0.00000
- 37 10.2395 0.00000
- 38 10.4942 0.00000
- 39 11.0047 0.00000
- 40 11.1148 0.00000
-
- k-point 7 : 0.0000 0.3333 0.3333
- band No. band energies occupation
- 1 -15.4763 2.00000
- 2 -14.7141 2.00000
- 3 -14.5085 2.00000
- 4 -14.3917 2.00000
- 5 -14.1667 2.00000
- 6 -14.0521 2.00000
- 7 -13.9767 2.00000
- 8 -13.9181 2.00000
- 9 -1.9027 2.00000
- 10 -1.7617 2.00000
- 11 -1.6569 2.00000
- 12 -1.2865 2.00000
- 13 -1.2256 2.00000
- 14 -0.8527 2.00000
- 15 -0.7037 2.00000
- 16 -0.6143 2.00000
- 17 -0.0415 2.00000
- 18 0.5579 2.00000
- 19 0.6449 2.00000
- 20 0.7408 2.00000
- 21 0.8508 2.00000
- 22 1.2380 2.00000
- 23 1.3585 2.00000
- 24 1.7206 2.00000
- 25 2.0116 2.00000
- 26 2.0756 2.00000
- 27 2.1426 2.00000
- 28 2.2994 2.00000
- 29 2.3629 2.00000
- 30 2.7562 2.00000
- 31 2.7635 2.00000
- 32 3.1456 2.00000
- 33 8.7396 0.00000
- 34 8.9424 0.00000
- 35 9.6880 0.00000
- 36 9.7938 0.00000
- 37 10.3393 0.00000
- 38 10.3528 0.00000
- 39 10.6493 0.00000
- 40 10.7260 0.00000
-
- k-point 8 : 0.3333 0.3333 0.3333
- band No. band energies occupation
- 1 -15.3402 2.00000
- 2 -14.9126 2.00000
- 3 -14.6601 2.00000
- 4 -14.5125 2.00000
- 5 -14.1035 2.00000
- 6 -14.0283 2.00000
- 7 -13.8357 2.00000
- 8 -13.8087 2.00000
- 9 -1.7558 2.00000
- 10 -1.4738 2.00000
- 11 -1.3893 2.00000
- 12 -1.1411 2.00000
- 13 -0.9904 2.00000
- 14 -0.8446 2.00000
- 15 -0.6955 2.00000
- 16 -0.2867 2.00000
- 17 -0.2014 2.00000
- 18 0.2130 2.00000
- 19 0.4166 2.00000
- 20 0.8312 2.00000
- 21 0.9174 2.00000
- 22 1.1113 2.00000
- 23 1.4022 2.00000
- 24 1.5865 2.00000
- 25 1.7451 2.00000
- 26 1.9231 2.00000
- 27 2.0712 2.00000
- 28 2.1762 2.00000
- 29 2.3690 2.00000
- 30 2.4960 2.00000
- 31 2.7544 2.00000
- 32 2.8621 2.00000
- 33 8.8618 0.00000
- 34 8.9837 0.00000
- 35 9.6210 0.00000
- 36 9.8464 0.00000
- 37 10.0375 0.00000
- 38 10.2878 0.00000
- 39 10.6960 0.00000
- 40 10.9019 0.00000
-
- k-point 9 : 0.0000 -0.3333 0.3333
- band No. band energies occupation
- 1 -15.2439 2.00000
- 2 -14.8058 2.00000
- 3 -14.5051 2.00000
- 4 -14.3692 2.00000
- 5 -14.3411 2.00000
- 6 -14.1163 2.00000
- 7 -13.9324 2.00000
- 8 -13.9201 2.00000
- 9 -1.9058 2.00000
- 10 -1.6904 2.00000
- 11 -1.4157 2.00000
- 12 -1.1416 2.00000
- 13 -1.1132 2.00000
- 14 -1.0017 2.00000
- 15 -0.4744 2.00000
- 16 -0.3005 2.00000
- 17 -0.0829 2.00000
- 18 0.0139 2.00000
- 19 0.2059 2.00000
- 20 0.7087 2.00000
- 21 0.8043 2.00000
- 22 1.4120 2.00000
- 23 1.4499 2.00000
- 24 1.5979 2.00000
- 25 1.8672 2.00000
- 26 1.9090 2.00000
- 27 2.1286 2.00000
- 28 2.2077 2.00000
- 29 2.3937 2.00000
- 30 2.6545 2.00000
- 31 3.0139 2.00000
- 32 3.2300 2.00000
- 33 8.4750 0.00000
- 34 8.9247 0.00000
- 35 9.6961 0.00000
- 36 9.9417 0.00000
- 37 10.1382 0.00000
- 38 10.4557 0.00000
- 39 10.7952 0.00000
- 40 11.1466 0.00000
-
- k-point 10 : 0.3333 -0.3333 0.3333
- band No. band energies occupation
- 1 -15.0906 2.00000
- 2 -14.8879 2.00000
- 3 -14.7997 2.00000
- 4 -14.5711 2.00000
- 5 -14.0288 2.00000
- 6 -13.9914 2.00000
- 7 -13.9780 2.00000
- 8 -13.8853 2.00000
- 9 -1.7164 2.00000
- 10 -1.3518 2.00000
- 11 -1.2010 2.00000
- 12 -1.0734 2.00000
- 13 -0.9917 2.00000
- 14 -0.7674 2.00000
- 15 -0.6676 2.00000
- 16 -0.4677 2.00000
- 17 -0.0444 2.00000
- 18 0.2200 2.00000
- 19 0.4893 2.00000
- 20 0.6315 2.00000
- 21 0.9292 2.00000
- 22 1.0846 2.00000
- 23 1.2668 2.00000
- 24 1.4838 2.00000
- 25 1.6740 2.00000
- 26 1.7672 2.00000
- 27 1.9945 2.00000
- 28 2.1139 2.00000
- 29 2.2339 2.00000
- 30 2.6632 2.00000
- 31 2.6779 2.00000
- 32 2.9586 2.00000
- 33 8.6265 0.00000
- 34 9.1235 0.00000
- 35 9.5369 0.00000
- 36 9.8446 0.00000
- 37 10.1317 0.00000
- 38 10.3871 0.00000
- 39 10.8026 0.00000
- 40 11.0032 0.00000
-
-
---------------------------------------------------------------------------------------------------------
-
-
- soft charge-density along one line, spin component 1
- 0 1 2 3 4 5 6 7 8 9
- total charge-density along one line
-
- pseudopotential strength for first ion, spin component: 1
- -5.583 0.003 0.002 -0.006 0.005 -6.979 0.004 0.003
- 0.003 -5.583 0.002 0.003 0.003 0.004 -6.978 0.003
- 0.002 0.002 -5.583 -0.004 -0.003 0.003 0.003 -6.979
- -0.006 0.003 -0.004 -5.583 0.000 -0.008 0.004 -0.005
- 0.005 0.003 -0.003 0.000 -5.569 0.007 0.004 -0.003
- -6.979 0.004 0.003 -0.008 0.007 -8.704 0.006 0.004
- 0.004 -6.978 0.003 0.004 0.004 0.006 -8.704 0.004
- 0.003 0.003 -6.979 -0.005 -0.003 0.004 0.004 -8.704
- -0.008 0.004 -0.005 -6.979 0.000 -0.010 0.005 -0.006
- 0.007 0.004 -0.003 0.000 -6.960 0.010 0.006 -0.004
- -0.000 0.004 0.003 -0.001 -0.002 -0.000 0.006 0.004
- -0.001 0.007 0.005 -0.002 -0.004 -0.001 0.009 0.007
- -0.025 -0.039 -0.069 -0.020 -0.073 -0.031 -0.048 -0.085
- -0.020 0.036 -0.050 -0.029 0.020 -0.025 0.046 -0.062
- 0.082 -0.020 -0.000 0.002 -0.003 0.102 -0.025 0.000
- 0.035 0.054 0.095 0.027 0.102 0.043 0.067 0.118
- 0.027 -0.052 0.070 0.038 -0.027 0.033 -0.066 0.087
- -0.115 0.027 0.000 0.000 0.003 -0.143 0.033 0.000
- total augmentation occupancy for first ion, spin component: 1
- 14.392 -1.461 -1.456 1.075 -3.569 -9.400 0.978 0.961 -0.721 2.393 0.037 -0.054 0.110 0.332 -0.368 0.000
- -1.461 9.868 -2.892 -1.666 0.213 0.979 -6.379 1.912 1.125 -0.168 -0.142 0.010 0.308 0.172 0.364 0.005
- -1.456 -2.892 8.513 2.089 0.776 0.961 1.909 -5.445 -1.399 -0.521 0.039 -0.177 0.472 0.303 0.120 0.006
- 1.075 -1.666 2.089 11.659 0.216 -0.718 1.123 -1.397 -7.561 -0.133 0.049 -0.032 0.353 0.267 -0.331 0.001
- -3.569 0.213 0.776 0.216 6.158 2.394 -0.167 -0.525 -0.137 -3.900 0.116 -0.078 0.273 -0.314 0.012 0.008
- -9.400 0.979 0.961 -0.718 2.394 6.182 -0.660 -0.640 0.486 -1.616 -0.019 0.033 -0.066 -0.220 0.227 -0.000
- 0.978 -6.379 1.909 1.123 -0.167 -0.660 4.151 -1.273 -0.763 0.127 0.095 -0.005 -0.199 -0.118 -0.238 -0.004
- 0.961 1.912 -5.445 -1.397 -0.525 -0.640 -1.273 3.506 0.944 0.354 -0.015 0.108 -0.300 -0.190 -0.079 -0.005
- -0.721 1.125 -1.399 -7.561 -0.137 0.486 -0.763 0.944 4.937 0.084 -0.034 0.025 -0.232 -0.176 0.219 -0.001
- 2.393 -0.168 -0.521 -0.133 -3.900 -1.616 0.127 0.354 0.084 2.482 -0.067 0.045 -0.170 0.207 -0.012 -0.005
- 0.037 -0.142 0.039 0.049 0.116 -0.019 0.095 -0.015 -0.034 -0.067 0.769 -0.623 0.175 -0.065 -0.034 -0.005
- -0.054 0.010 -0.177 -0.032 -0.078 0.033 -0.005 0.108 0.025 0.045 -0.623 0.878 -0.157 0.052 0.040 0.005
- 0.110 0.308 0.472 0.353 0.273 -0.066 -0.199 -0.300 -0.232 -0.170 0.175 -0.157 0.508 -0.021 -0.001 -0.001
- 0.332 0.172 0.303 0.267 -0.314 -0.220 -0.118 -0.190 -0.176 0.207 -0.065 0.052 -0.021 0.469 0.002 0.000
- -0.368 0.364 0.120 -0.331 0.012 0.227 -0.238 -0.079 0.219 -0.012 -0.034 0.040 -0.001 0.002 0.512 0.000
- 0.000 0.005 0.006 0.001 0.008 -0.000 -0.004 -0.005 -0.001 -0.005 -0.005 0.005 -0.001 0.000 0.000 0.000
- 0.001 0.006 0.007 0.007 -0.004 -0.001 -0.004 -0.005 -0.005 0.003 0.000 0.001 0.000 0.002 -0.000 -0.000
- -0.000 -0.002 0.003 -0.003 -0.005 0.001 0.001 -0.002 0.002 0.003 0.002 -0.003 0.000 -0.000 -0.001 -0.000
-
-
------------------------- aborting loop because EDIFF is reached ----------------------------------------
-
-
- CHARGE: cpu time 0.0382: real time 0.0383
- FORLOC: cpu time 0.0026: real time 0.0026
- FORNL : cpu time 0.0556: real time 0.0558
- STRESS: cpu time 0.8502: real time 0.8525
- FORCOR: cpu time 0.0425: real time 0.1297
- FORHAR: cpu time 0.0045: real time 0.0045
- MIXING: cpu time 0.0012: real time 0.0012
- OFIELD: cpu time 0.0001: real time 0.0001
-
- FORCE on cell =-STRESS in cart. coord. units (eV):
- Direction XX YY ZZ XY YZ ZX
- --------------------------------------------------------------------------------------
- Alpha Z 257.69366 257.69366 257.69366
- Ewald -1064.93378 -1043.63391 -1047.52239 0.00000 -85.01179 -0.00000
- Hartree 346.70588 366.94086 372.81021 -0.00000 -27.04716 -0.00000
- E(xc) -332.60272 -332.62942 -330.76317 0.00053 0.91768 -0.01552
- Local -315.92368 -355.44808 -360.35990 -0.00000 111.32393 0.00000
- n-local -150.47638 -150.36654 -159.23914 -0.16967 -2.34292 -0.06912
- augment 61.84847 61.66278 62.82360 -0.00000 0.08628 0.00000
- Kinetic 1211.15016 1209.10344 1217.23568 -0.02655 1.27044 -0.46699
- Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
- -------------------------------------------------------------------------------------
- Total 13.46162 13.32278 12.67854 0.00000 -0.80354 0.00000
- in kB 168.49033 166.75265 158.68906 0.00000 -10.05744 0.00000
- external pressure = 164.64 kB Pullay stress = 0.00 kB
-
-
- VOLUME and BASIS-vectors are now :
- -----------------------------------------------------------------------------
- energy-cutoff : 500.00
- volume of cell : 128.01
- direct lattice vectors reciprocal lattice vectors
- 5.045536787 0.000000000 0.000000000 0.198194968 0.000000000 0.000000000
- 0.000000000 4.978341890 -0.000078760 0.000000000 0.200869564 -0.033476816
- 0.000000000 0.849316516 5.096119069 0.000000000 0.000003104 0.196227237
-
- length of vectors
- 5.045536787 4.978341890 5.166407660 0.198194968 0.203640072 0.196227237
-
-
- FORCES acting on ions
- electron-ion (+dipol) ewald-force non-local-force convergence-correction
- -----------------------------------------------------------------------------------------------
- 0.903E+01 -.219E+01 0.135E+02 -.881E+01 0.939E+00 -.128E+02 -.445E+00 0.186E+01 -.106E+01 -.952E-04 0.597E-03 -.130E-03
- 0.903E+01 0.219E+01 -.135E+02 -.881E+01 -.939E+00 0.128E+02 -.445E+00 -.186E+01 0.106E+01 -.952E-04 -.597E-03 0.130E-03
- -.903E+01 -.219E+01 0.135E+02 0.881E+01 0.939E+00 -.128E+02 0.445E+00 0.186E+01 -.106E+01 0.952E-04 0.597E-03 -.130E-03
- -.903E+01 0.219E+01 -.135E+02 0.881E+01 -.939E+00 0.128E+02 0.445E+00 -.186E+01 0.106E+01 0.952E-04 -.597E-03 0.130E-03
- -.976E+01 -.273E+02 0.461E+01 0.955E+01 0.328E+02 -.333E+01 0.189E+00 -.525E+01 -.120E+01 -.274E-04 -.431E-03 -.534E-04
- -.976E+01 0.273E+02 -.461E+01 0.955E+01 -.328E+02 0.333E+01 0.189E+00 0.525E+01 0.120E+01 -.274E-04 0.431E-03 0.534E-04
- 0.103E+02 0.119E+02 -.236E+02 -.107E+02 -.131E+02 0.271E+02 0.440E+00 0.114E+01 -.334E+01 0.410E-05 0.242E-03 -.279E-03
- 0.103E+02 -.119E+02 0.236E+02 -.107E+02 0.131E+02 -.271E+02 0.440E+00 -.114E+01 0.334E+01 0.410E-05 -.242E-03 0.279E-03
- -.103E+02 -.119E+02 0.236E+02 0.107E+02 0.131E+02 -.271E+02 -.440E+00 -.114E+01 0.334E+01 -.410E-05 -.242E-03 0.279E-03
- -.103E+02 0.119E+02 -.236E+02 0.107E+02 -.131E+02 0.271E+02 -.440E+00 0.114E+01 -.334E+01 -.410E-05 0.242E-03 -.279E-03
- 0.976E+01 -.273E+02 0.461E+01 -.955E+01 0.328E+02 -.333E+01 -.189E+00 -.525E+01 -.120E+01 0.274E-04 -.431E-03 -.534E-04
- 0.976E+01 0.273E+02 -.461E+01 -.955E+01 -.328E+02 0.333E+01 -.189E+00 0.525E+01 0.120E+01 0.274E-04 0.431E-03 0.534E-04
- -----------------------------------------------------------------------------------------------
- -.333E-09 -.131E-11 0.106E-10 0.355E-14 0.711E-14 0.284E-13 -.222E-15 -.266E-14 0.000E+00 -.179E-13 0.135E-12 -.198E-12
-
-
- POSITION TOTAL-FORCE (eV/Angst)
- -----------------------------------------------------------------------------------
- 2.73914 4.10985 1.48676 -0.131080 0.331277 -0.190150
- 0.21637 1.29315 1.06122 -0.131080 -0.331277 0.190150
- 4.82917 4.53451 4.03482 0.131080 0.331277 -0.190150
- 2.30640 1.71781 3.60928 0.131080 -0.331277 0.190150
- 3.82156 0.66419 2.43662 -0.019123 0.250137 0.082513
- 1.29880 4.73881 0.11136 -0.019123 -0.250137 -0.082513
- 4.19700 2.96254 0.78622 0.000480 -0.067120 0.170882
- 1.67423 2.44046 1.76176 0.000480 0.067120 -0.170882
- 0.84854 2.86512 4.30982 -0.000480 0.067120 -0.170882
- 3.37131 3.38719 3.33428 -0.000480 -0.067120 0.170882
- 3.74674 1.08884 4.98468 0.019123 0.250137 0.082513
- 1.22397 5.16347 2.65942 0.019123 -0.250137 -0.082513
- -----------------------------------------------------------------------------------
- total drift: -0.000000 -0.000000 0.000000
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
- ---------------------------------------------------
- free energy TOTEN = -347.54572842 eV
-
- energy without entropy= -347.54572842 energy(sigma->0) = -347.54572842
-
-
-
---------------------------------------------------------------------------------------------------------
-
-
- POTLOK: cpu time 0.0600: real time 0.0602
-
-
---------------------------------------------------------------------------------------------------------
-
-
- LOOP+: cpu time 7.6625: real time 8.1741
- 4ORBIT: cpu time 0.0000: real time 0.0000
-
- total amount of memory used by VASP MPI-rank0 36333. kBytes
-=======================================================================
-
- base : 30000. kBytes
- nonl-proj : 1277. kBytes
- fftplans : 1209. kBytes
- grid : 2402. kBytes
- one-center: 31. kBytes
- wavefun : 1414. kBytes
-
-
-
- General timing and accounting informations for this job:
- ========================================================
-
- Total CPU time used (sec): 8.302
- User time (sec): 8.264
- System time (sec): 0.038
- Elapsed time (sec): 9.533
-
- Maximum memory used (kb): 50684.
- Average memory used (kb): 0.
-
- Minor page faults: 13129
- Major page faults: 0
- Voluntary context switches: 279
diff --git a/mace-bench/3rdparty/SevenNet/example_inputs/data/label_2/OUTCAR_7 b/mace-bench/3rdparty/SevenNet/example_inputs/data/label_2/OUTCAR_7
deleted file mode 100644
index 6ad7a959381ecfd84e531d5d9a0deeabd5e6e66e..0000000000000000000000000000000000000000
--- a/mace-bench/3rdparty/SevenNet/example_inputs/data/label_2/OUTCAR_7
+++ /dev/null
@@ -1,2028 +0,0 @@
- vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Sep 11 2017 17:27:03) complex
-
- executed on GRP7IFC17NORMAL date 2022.08.24 18:31:20
- running on 32 total cores
- distrk: each k-point on 16 cores, 2 groups
- distr: one band on NCORES_PER_BAND= 8 cores, 2 groups
-
-
---------------------------------------------------------------------------------------------------------
-
-
- INCAR:
- POTCAR: PAW_PBE Hf 20Jan2003
- POTCAR: PAW_PBE O 08Apr2002
-
- -----------------------------------------------------------------------------
-| |
-| W W AA RRRRR N N II N N GGGG !!! |
-| W W A A R R NN N II NN N G G !!! |
-| W W A A R R N N N II N N N G !!! |
-| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
-| WW WW A A R R N NN II N NN G G |
-| W W A A R R N N II N N GGGG !!! |
-| |
-| You have enabled k-point parallelism (KPAR>1). |
-| This developmental code was originally written by Paul Kent at ORNL, |
-| and carefully double checked in Vienna. |
-| GW as well as linear response parallelism added by Martijn Marsman |
-| and Georg Kresse. |
-| Carefully verify results versus KPAR=1. |
-| Report problems to Paul Kent and Vienna. |
-| |
- -----------------------------------------------------------------------------
-
- POTCAR: PAW_PBE Hf 20Jan2003
- SHA256 = 0bb2207f9a10894133f750b65504b92b8afef976ae770762e0497daaaad8168a Hf
- COPYR = (c) Copyright 20Jan2003 Georg Kresse
- COPYR = This file is part of the software VASP. Any use, copying, and all ot
- COPYR = If you do not have a valid VASP license, you may not use, copy or di
- VRHFIN =Hf: 6s5d
- LEXCH = PE
- EATOM = 75.9011 eV, 5.5786 Ry
-
- TITEL = PAW_PBE Hf 20Jan2003
- LULTRA = F use ultrasoft PP ?
- IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
- RPACOR = 2.500 partial core radius
- POMASS = 178.490; ZVAL = 4.000 mass and valenz
- RCORE = 3.000 outmost cutoff radius
- RWIGS = 3.050; RWIGS = 1.614 wigner-seitz radius (au A)
- ENMAX = 220.334; ENMIN = 165.250 eV
- RCLOC = 2.212 cutoff for local pot
- LCOR = T correct aug charges
- LPAW = T paw PP
- EAUG = 335.116
- DEXC = 0.000
- RMAX = 3.077 core radius for proj-oper
- RAUG = 1.300 factor for augmentation sphere
- RDEP = 3.047 radius for radial grids
- RDEPT = 2.344 core radius for aug-charge
-
- Atomic configuration
- 16 entries
- n l j E occ.
- 1 0 0.50 -65259.4397 2.0000
- 2 0 0.50 -11157.9882 2.0000
- 2 1 1.50 -9795.2113 6.0000
- 3 0 0.50 -2541.4058 2.0000
- 3 1 1.50 -2134.4770 6.0000
- 3 2 2.50 -1653.5418 10.0000
- 4 0 0.50 -510.9575 2.0000
- 4 1 1.50 -377.5023 6.0000
- 4 2 2.50 -205.2085 10.0000
- 4 3 3.50 -15.4905 14.0000
- 5 0 0.50 -65.6020 2.0000
- 5 1 1.50 -34.2798 6.0000
- 5 2 2.50 -1.9877 3.0000
- 6 0 0.50 -4.7357 1.0000
- 6 1 1.50 -1.3606 0.0000
- 5 3 2.50 -1.3606 0.0000
- Description
- l E TYP RCUT TYP RCUT
- 2 -1.9876627 23 2.500
- 2 0.0744703 23 2.500
- 0 -4.7356889 23 2.600
- 0 3.2364747 23 2.600
- 1 -1.3605826 23 3.000
- 1 27.2116520 23 3.000
- local pseudopotential read in
- partial core-charges read in
- partial kinetic energy density read in
- atomic valenz-charges read in
- non local Contribution for L= 2 read in
- real space projection operators read in
- non local Contribution for L= 2 read in
- real space projection operators read in
- non local Contribution for L= 0 read in
- real space projection operators read in
- non local Contribution for L= 0 read in
- real space projection operators read in
- non local Contribution for L= 1 read in
- real space projection operators read in
- non local Contribution for L= 1 read in
- real space projection operators read in
- PAW grid and wavefunctions read in
-
- number of l-projection operators is LMAX = 6
- number of lm-projection operators is LMMAX = 18
-
- POTCAR: PAW_PBE O 08Apr2002
- SHA256 = 818f92134a0a090dccd8ba1447fa70422a3b330e708bb4f08108d8ae51209ddf O/
- COPYR = (c) Copyright 08Apr2002 Georg Kresse
- COPYR = This file is part of the software VASP. Any use, copying, and all ot
- COPYR = If you do not have a valid VASP license, you may not use, copy or di
- VRHFIN =O: s2p4
- LEXCH = PE
- EATOM = 432.3788 eV, 31.7789 Ry
-
- TITEL = PAW_PBE O 08Apr2002
- LULTRA = F use ultrasoft PP ?
- IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
- RPACOR = 1.200 partial core radius
- POMASS = 16.000; ZVAL = 6.000 mass and valenz
- RCORE = 1.520 outmost cutoff radius
- RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
- ENMAX = 400.000; ENMIN = 300.000 eV
- ICORE = 2 local potential
- LCOR = T correct aug charges
- LPAW = T paw PP
- EAUG = 605.392
- DEXC = 0.000
- RMAX = 1.553 core radius for proj-oper
- RAUG = 1.300 factor for augmentation sphere
- RDEP = 1.550 radius for radial grids
- RDEPT = 1.329 core radius for aug-charge
-
- Atomic configuration
- 4 entries
- n l j E occ.
- 1 0 0.50 -514.6923 2.0000
- 2 0 0.50 -23.9615 2.0000
- 2 1 0.50 -9.0305 4.0000
- 3 2 1.50 -9.5241 0.0000
- Description
- l E TYP RCUT TYP RCUT
- 0 -23.9615318 23 1.200
- 0 -9.5240782 23 1.200
- 1 -9.0304911 23 1.520
- 1 8.1634956 23 1.520
- 2 -9.5240782 7 1.500
- local pseudopotential read in
- partial core-charges read in
- partial kinetic energy density read in
- kinetic energy density of atom read in
- atomic valenz-charges read in
- non local Contribution for L= 0 read in
- real space projection operators read in
- non local Contribution for L= 0 read in
- real space projection operators read in
- non local Contribution for L= 1 read in
- real space projection operators read in
- non local Contribution for L= 1 read in
- real space projection operators read in
- PAW grid and wavefunctions read in
-
- number of l-projection operators is LMAX = 4
- number of lm-projection operators is LMMAX = 8
-
- PAW_PBE Hf 20Jan2003 :
- energy of atom 1 EATOM= -75.9011
- kinetic energy error for atom= 0.0007 (will be added to EATOM!!)
- PAW_PBE O 08Apr2002 :
- energy of atom 2 EATOM= -432.3788
- kinetic energy error for atom= 0.0224 (will be added to EATOM!!)
-
-
- POSCAR: Primitive Cell
- positions in direct lattice
- No initial velocities read in
-
- METAGGA = SCAN LMAXTAU = 0 LMIXTAU = F
-
- exchange correlation table for LEXCH = 8
- RHO(1)= 0.500 N(1) = 2000
- RHO(2)= 100.500 N(2) = 4000
-
-
-
---------------------------------------------------------------------------------------------------------
-
-
- ion position nearest neighbor table
- 1 0.543 0.776 0.292- 7 1.99 8 2.01 10 2.09 6 2.09 5 2.11 12 2.19 11 2.20 4 3.24
- 3 3.33 3 3.33 2 3.36 2 3.36 4 3.38 4 3.48 2 3.82 2 3.82
- 2 0.043 0.224 0.208- 8 1.99 7 2.01 9 2.09 5 2.09 6 2.11 11 2.19 12 2.20 3 3.24
- 4 3.33 4 3.33 1 3.36 1 3.36 3 3.38 3 3.48 1 3.82 1 3.82
- 3 0.957 0.776 0.792- 10 1.99 9 2.01 7 2.09 12 2.09 11 2.11 6 2.19 5 2.20 2 3.24
- 1 3.33 1 3.33 4 3.36 4 3.36 2 3.38 2 3.48 4 3.82 4 3.82
- 4 0.457 0.224 0.708- 9 1.99 10 2.01 8 2.09 11 2.09 12 2.11 5 2.19 6 2.20 1 3.24
- 2 3.33 2 3.33 3 3.36 3 3.36 1 3.38 1 3.48 3 3.82 3 3.82
- 5 0.757 0.052 0.478- 2 2.09 1 2.11 4 2.19 3 2.20
- 6 0.257 0.948 0.022- 1 2.09 2 2.11 3 2.19 4 2.20
- 7 0.832 0.569 0.154- 1 1.99 2 2.01 3 2.09
- 8 0.332 0.431 0.346- 2 1.99 1 2.01 4 2.09
- 9 0.168 0.431 0.846- 4 1.99 3 2.01 2 2.09
- 10 0.668 0.569 0.654- 3 1.99 4 2.01 1 2.09
- 11 0.743 0.052 0.978- 4 2.09 3 2.11 2 2.19 1 2.20
- 12 0.243 0.948 0.522- 3 2.09 4 2.11 1 2.19 2 2.20
-
- LATTYP: Found a simple monoclinic cell.
- ALAT = 7.7651525164
- B/A-ratio = 0.6517496159
- C/A-ratio = 1.5432771295
- COS(beta) = -0.9616437168
-
- Lattice vectors:
-
- A1 = ( 0.0000000000, -5.8454437317, -5.1115928225)
- A2 = ( -5.0609351696, 0.0000000000, 0.0000000000)
- A3 = ( 0.0000000000, 10.8389789333, 5.1115138223)
-
-
-Analysis of symmetry for initial positions (statically):
-=====================================================================
- Subroutine PRICEL returns:
- Original cell was already a primitive cell.
-
-
- Routine SETGRP: Setting up the symmetry group for a
- simple monoclinic supercell.
-
-
- Subroutine GETGRP returns: Found 4 space group operations
- (whereof 2 operations were pure point group operations)
- out of a pool of 4 trial point group operations.
-
-
-The static configuration has the point symmetry S_2 .
- The point group associated with its full space group is C_2h.
-
-
-Analysis of symmetry for dynamics (positions and initial velocities):
-=====================================================================
- Subroutine PRICEL returns:
- Original cell was already a primitive cell.
-
-
- Routine SETGRP: Setting up the symmetry group for a
- simple monoclinic supercell.
-
-
- Subroutine GETGRP returns: Found 4 space group operations
- (whereof 2 operations were pure point group operations)
- out of a pool of 4 trial point group operations.
-
-
-The dynamic configuration has the point symmetry S_2 .
- The point group associated with its full space group is C_2h.
-
-
-Analysis of constrained symmetry for selective dynamics:
-=====================================================================
- Subroutine PRICEL returns:
- Original cell was already a primitive cell.
-
-
- Routine SETGRP: Setting up the symmetry group for a
- simple monoclinic supercell.
-
-
- Subroutine GETGRP returns: Found 4 space group operations
- (whereof 2 operations were pure point group operations)
- out of a pool of 4 trial point group operations.
-
-
-The constrained configuration has the point symmetry S_2 .
- The point group associated with its full space group is C_2h.
-
-
- Subroutine INISYM returns: Found 4 space group operations
- (whereof 2 operations are pure point group operations),
- and found 1 'primitive' translations
-
-
-
- KPOINTS: Auto k-point
-
-Automatic generation of k-mesh.
-Space group operators:
- irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z
- 1 1.000000 0.000001 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
- 2 -1.000000 0.000001 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
- 3 1.000000 180.000000 1.000000 0.000000 0.000000 -0.500000 1.000000 0.500000
- 4 -1.000000 180.000000 1.000000 0.000000 0.000000 -0.500000 1.000000 0.500000
-
- Subroutine IBZKPT returns following result:
- ===========================================
-
- Found 10 irreducible k-points:
-
- Following reciprocal coordinates:
- Coordinates Weight
- 0.000000 0.000000 0.000000 1.000000
- 0.333333 0.000000 0.000000 2.000000
- 0.000000 0.333333 -0.000000 2.000000
- 0.333333 0.333333 -0.000000 4.000000
- 0.000000 0.000000 0.333333 2.000000
- 0.333333 0.000000 0.333333 4.000000
- 0.000000 0.333333 0.333333 2.000000
- 0.333333 0.333333 0.333333 4.000000
- 0.000000 -0.333333 0.333333 2.000000
- 0.333333 -0.333333 0.333333 4.000000
-
- Following cartesian coordinates:
- Coordinates Weight
- 0.000000 0.000000 0.000000 1.000000
- 0.065864 0.000000 0.000000 2.000000
- 0.000000 0.066753 -0.011125 2.000000
- 0.065864 0.066753 -0.011125 4.000000
- 0.000000 0.000001 0.065210 2.000000
- 0.065864 0.000001 0.065210 4.000000
- 0.000000 0.066754 0.054085 2.000000
- 0.065864 0.066754 0.054085 4.000000
- 0.000000 -0.066752 0.076335 2.000000
- 0.065864 -0.066752 0.076335 4.000000
-
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
- Dimension of arrays:
- k-points NKPTS = 10 k-points in BZ NKDIM = 10 number of bands NBANDS= 40
- number of dos NEDOS = 301 number of ions NIONS = 12
- non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
- total plane-waves NPLWV = 57600
- max r-space proj IRMAX = 1 max aug-charges IRDMAX= 30135
- dimension x,y,z NGX = 40 NGY = 36 NGZ = 40
- dimension x,y,z NGXF= 80 NGYF= 72 NGZF= 80
- support grid NGXF= 80 NGYF= 72 NGZF= 80
- ions per type = 4 8
- NGX,Y,Z is equivalent to a cutoff of 13.14, 11.99, 12.83 a.u.
- NGXF,Y,Z is equivalent to a cutoff of 26.28, 23.97, 25.66 a.u.
-
- SYSTEM = HfO2_p21c
- POSCAR = Primitive Cell
-
- Startparameter for this run:
- NWRITE = 2 write-flag & timer
- PREC = accura normal or accurate (medium, high low for compatibility)
- ISTART = 0 job : 0-new 1-cont 2-samecut
- ICHARG = 2 charge: 1-file 2-atom 10-const
- ISPIN = 1 spin polarized calculation?
- LNONCOLLINEAR = F non collinear calculations
- LSORBIT = F spin-orbit coupling
- INIWAV = 1 electr: 0-lowe 1-rand 2-diag
- LASPH = F aspherical Exc in radial PAW
- METAGGA= F non-selfconsistent MetaGGA calc.
-
- Electronic Relaxation 1
- ENCUT = 500.0 eV 36.75 Ry 6.06 a.u. 9.23 9.10 9.45*2*pi/ulx,y,z
- ENINI = 500.0 initial cutoff
- ENAUG = 605.4 eV augmentation charge cutoff
- NELM = 100; NELMIN= 2; NELMDL= -5 # of ELM steps
- EDIFF = 0.1E-05 stopping-criterion for ELM
- LREAL = F real-space projection
- NLSPLINE = F spline interpolate recip. space projectors
- LCOMPAT= F compatible to vasp.4.4
- GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
- LMAXPAW = -100 max onsite density
- LMAXMIX = 2 max onsite mixed and CHGCAR
- VOSKOWN= 0 Vosko Wilk Nusair interpolation
- ROPT = 0.00000 0.00000
- Ionic relaxation
- EDIFFG = -.2E-02 stopping-criterion for IOM
- NSW = 0 number of steps for IOM
- NBLOCK = 1; KBLOCK = 1 inner block; outer block
- IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
- NFREE = 1 steps in history (QN), initial steepest desc. (CG)
- ISIF = 3 stress and relaxation
- IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
- ISYM = 1 0-nonsym 1-usesym 2-fastsym
- LCORR = T Harris-Foulkes like correction to forces
-
- POTIM = 0.5000 time-step for ionic-motion
- TEIN = 0.0 initial temperature
- TEBEG = 0.0; TEEND = 0.0 temperature during run
- SMASS = -3.00 Nose mass-parameter (am)
- estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps =****** mass= -0.585E-27a.u.
- SCALEE = 1.0000 scale energy and forces
- NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
- PSTRESS= 0.0 pullay stress
-
- Mass of Ions in am
- POMASS = 178.49 16.00
- Ionic Valenz
- ZVAL = 4.00 6.00
- Atomic Wigner-Seitz radii
- RWIGS = -1.00 -1.00
- virtual crystal weights
- VCA = 1.00 1.00
- NELECT = 64.0000 total number of electrons
- NUPDOWN= -1.0000 fix difference up-down
-
- DOS related values:
- EMIN = 10.00; EMAX =-10.00 energy-range for DOS
- EFERMI = 0.00
- ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
-
- Electronic relaxation 2 (details)
- IALGO = 38 algorithm
- LDIAG = T sub-space diagonalisation (order eigenvalues)
- LSUBROT= F optimize rotation matrix (better conditioning)
- TURBO = 0 0=normal 1=particle mesh
- IRESTART = 0 0=no restart 2=restart with 2 vectors
- NREBOOT = 0 no. of reboots
- NMIN = 0 reboot dimension
- EREF = 0.00 reference energy to select bands
- IMIX = 4 mixing-type and parameters
- AMIX = 0.40; BMIX = 1.00
- AMIX_MAG = 1.60; BMIX_MAG = 1.00
- AMIN = 0.10
- WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
-
- Intra band minimization:
- WEIMIN = 0.0000 energy-eigenvalue tresh-hold
- EBREAK = 0.62E-08 absolut break condition
- DEPER = 0.30 relativ break condition
-
- TIME = 0.40 timestep for ELM
-
- volume/ion in A,a.u. = 10.77 72.65
- Fermi-wavevector in a.u.,A,eV,Ry = 1.295390 2.447932 22.831050 1.678035
- Thomas-Fermi vector in A = 2.426913
-
- Write flags
- LWAVE = F write WAVECAR
- LDOWNSAMPLE = F k-point downsampling of WAVECAR
- LCHARG = F write CHGCAR
- LVTOT = F write LOCPOT, total local potential
- LVHAR = F write LOCPOT, Hartree potential only
- LELF = F write electronic localiz. function (ELF)
- LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
-
-
- Dipole corrections
- LMONO = F monopole corrections only (constant potential shift)
- LDIPOL = F correct potential (dipole corrections)
- IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
- EPSILON= 1.0000000 bulk dielectric constant
-
- Exchange correlation treatment:
- GGA = -- GGA type
- LEXCH = 8 internal setting for exchange type
- VOSKOWN= 0 Vosko Wilk Nusair interpolation
- LHFCALC = F Hartree Fock is set to
- LHFONE = F Hartree Fock one center treatment
- AEXX = 0.0000 exact exchange contribution
-
- Linear response parameters
- LEPSILON= F determine dielectric tensor
- LRPA = F only Hartree local field effects (RPA)
- LNABLA = F use nabla operator in PAW spheres
- LVEL = F velocity operator in full k-point grid
- LINTERFAST= F fast interpolation
- KINTER = 0 interpolate to denser k-point grid
- CSHIFT =0.1000 complex shift for real part using Kramers Kronig
- OMEGAMAX= -1.0 maximum frequency
- DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
- RTIME = -0.100 relaxation time in fs
- (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
- DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
-
- Orbital magnetization related:
- ORBITALMAG= F switch on orbital magnetization
- LCHIMAG = F perturbation theory with respect to B field
- DQ = 0.001000 dq finite difference perturbation B field
- LLRAUG = F two centre corrections for induced B field
-
-
-
---------------------------------------------------------------------------------------------------------
-
-
- Static calculation
- charge density and potential will be updated during run
- non-spin polarized calculation
- Variant of blocked Davidson
- Davidson routine will perform the subspace rotation
- perform sub-space diagonalisation
- after iterative eigenvector-optimisation
- modified Broyden-mixing scheme, WC = 100.0
- initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
- Hartree-type preconditioning will be used
- using additional bands 8
- reciprocal scheme for non local part
- use partial core corrections
- calculate Harris-corrections to forces
- (improved forces if not selfconsistent)
- use gradient corrections
- use of overlap-Matrix (Vanderbilt PP)
- Gauss-broadening in eV SIGMA = 0.05
-
-
---------------------------------------------------------------------------------------------------------
-
-
- energy-cutoff : 500.00
- volume of cell : 129.18
- direct lattice vectors reciprocal lattice vectors
- 5.060935170 0.000000000 0.000000000 0.197591940 0.000000000 0.000000000
- 0.000000000 4.993535202 -0.000079000 0.000000000 0.200258399 -0.033374959
- 0.000000000 0.851908530 5.111671823 0.000000000 0.000003095 0.195630197
-
- length of vectors
- 5.060935170 4.993535202 5.182174926 0.197591940 0.203020477 0.195630197
-
-
-
- k-points in units of 2pi/SCALE and weight: Auto k-point
- 0.00000000 0.00000000 0.00000000 0.037
- 0.06586398 0.00000000 0.00000000 0.074
- 0.00000000 0.06675280 -0.01112499 0.074
- 0.06586398 0.06675280 -0.01112499 0.148
- 0.00000000 0.00000103 0.06521007 0.074
- 0.06586398 0.00000103 0.06521007 0.148
- 0.00000000 0.06675383 0.05408508 0.074
- 0.06586398 0.06675383 0.05408508 0.148
- 0.00000000 -0.06675177 0.07633505 0.074
- 0.06586398 -0.06675177 0.07633505 0.148
-
- k-points in reciprocal lattice and weights: Auto k-point
- 0.00000000 0.00000000 0.00000000 0.037
- 0.33333333 0.00000000 0.00000000 0.074
- 0.00000000 0.33333333 -0.00000000 0.074
- 0.33333333 0.33333333 -0.00000000 0.148
- 0.00000000 0.00000000 0.33333333 0.074
- 0.33333333 0.00000000 0.33333333 0.148
- 0.00000000 0.33333333 0.33333333 0.074
- 0.33333333 0.33333333 0.33333333 0.148
- 0.00000000 -0.33333333 0.33333333 0.074
- 0.33333333 -0.33333333 0.33333333 0.148
-
- position of ions in fractional coordinates (direct lattice)
- 0.54288322 0.77577220 0.29175508
- 0.04288322 0.22422780 0.20824492
- 0.95711678 0.77577220 0.79175508
- 0.45711678 0.22422780 0.70824492
- 0.75741482 0.05184460 0.47813308
- 0.25741482 0.94815540 0.02186692
- 0.83182355 0.56876319 0.15428653
- 0.33182355 0.43123681 0.34571347
- 0.16817645 0.43123681 0.84571347
- 0.66817645 0.56876319 0.65428653
- 0.74258518 0.05184460 0.97813308
- 0.24258518 0.94815540 0.52186692
-
- position of ions in cartesian coordinates (Angst):
- 2.74749677 4.12239441 1.49129491
- 0.21702919 1.29709506 1.06446200
- 4.84390598 4.54834867 4.04713082
- 2.31343840 1.72304932 3.62029791
- 3.83322732 0.66621349 2.44405530
- 1.30275974 4.75327597 0.11170161
- 4.20980505 2.97157702 0.78861720
- 1.67933747 2.44791245 1.76713971
- 0.85113012 2.87386671 4.32297562
- 3.38159770 3.39753128 3.34445311
- 3.75817543 1.09216776 4.99989121
- 1.22770785 5.17923024 2.66753752
-
-
-
---------------------------------------------------------------------------------------------------------
-
-
- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 3253
- k-point 2 : 0.3333 0.0000 0.0000 plane waves: 3276
- k-point 3 : 0.0000 0.3333-0.0000 plane waves: 3292
- k-point 4 : 0.3333 0.3333-0.0000 plane waves: 3296
- k-point 5 : 0.0000 0.0000 0.3333 plane waves: 3281
- k-point 6 : 0.3333 0.0000 0.3333 plane waves: 3278
- k-point 7 : 0.0000 0.3333 0.3333 plane waves: 3280
- k-point 8 : 0.3333 0.3333 0.3333 plane waves: 3285
- k-point 9 : 0.0000-0.3333 0.3333 plane waves: 3290
- k-point 10 : 0.3333-0.3333 0.3333 plane waves: 3274
-
- maximum and minimum number of plane-waves per node : 432 379
-
- maximum number of plane-waves: 3296
- maximum index in each direction:
- IXMAX= 9 IYMAX= 9 IZMAX= 9
- IXMIN= -9 IYMIN= -9 IZMIN= -9
-
-
- parallel 3D FFT for wavefunctions:
- minimum data exchange during FFTs selected (reduces bandwidth)
- parallel 3D FFT for charge:
- minimum data exchange during FFTs selected (reduces bandwidth)
-
-
- total amount of memory used by VASP MPI-rank0 36359. kBytes
-=======================================================================
-
- base : 30000. kBytes
- nonl-proj : 1290. kBytes
- fftplans : 1209. kBytes
- grid : 2402. kBytes
- one-center: 31. kBytes
- wavefun : 1427. kBytes
-
- INWAV: cpu time 0.0000: real time 0.0000
- Broyden mixing: mesh for mixing (old mesh)
- NGX = 19 NGY = 19 NGZ = 19
- (NGX = 80 NGY = 72 NGZ = 80)
- gives a total of 6859 points
-
- initial charge density was supplied:
- charge density of overlapping atoms calculated
- number of electron 64.0000000 magnetization
- keeping initial charge density in first step
-
-
---------------------------------------------------------------------------------------------------------
-
-
- Maximum index for augmentation-charges 1780 (set IRDMAX)
-
-
---------------------------------------------------------------------------------------------------------
-
-
- First call to EWALD: gamma= 0.351
- Maximum number of real-space cells 3x 3x 3
- Maximum number of reciprocal cells 3x 3x 3
-
- FEWALD: cpu time 0.0012: real time 0.0012
-
-
---------------------------------------- Iteration 1( 1) ---------------------------------------
-
-
- POTLOK: cpu time 0.0435: real time 0.1433
- SETDIJ: cpu time 0.0025: real time 0.0025
- EDDAV: cpu time 0.2468: real time 0.2475
- DOS: cpu time 0.0004: real time 0.0004
- --------------------------------------------
- LOOP: cpu time 0.2932: real time 0.3937
-
- eigenvalue-minimisations : 800
- total energy-change (2. order) : 0.1305566E+03 (-0.3435838E+04)
- number of electron 64.0000000 magnetization
- augmentation part 64.0000000 magnetization
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 255.34863481
- Ewald energy TEWEN = -3146.48294520
- -Hartree energ DENC = -907.02645607
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 75.09305607
- PAW double counting = 3196.24842107 -3219.62951610
- entropy T*S EENTRO = -0.00459296
- eigenvalues EBANDS = 114.55711311
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = 130.55660840 eV
-
- energy without entropy = 130.56120136 energy(sigma->0) = 130.55890488
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 2) ---------------------------------------
-
-
- EDDAV: cpu time 0.2881: real time 0.2976
- DOS: cpu time 0.0002: real time 0.0002
- --------------------------------------------
- LOOP: cpu time 0.2883: real time 0.2978
-
- eigenvalue-minimisations : 1056
- total energy-change (2. order) :-0.4859595E+03 (-0.4677117E+03)
- number of electron 64.0000000 magnetization
- augmentation part 64.0000000 magnetization
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 255.34863481
- Ewald energy TEWEN = -3146.48294520
- -Hartree energ DENC = -907.02645607
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 75.09305607
- PAW double counting = 3196.24842107 -3219.62951610
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -371.40699768
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -355.40290943 eV
-
- energy without entropy = -355.40290943 energy(sigma->0) = -355.40290943
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 3) ---------------------------------------
-
-
- EDDAV: cpu time 0.2742: real time 0.2751
- DOS: cpu time 0.0002: real time 0.0002
- --------------------------------------------
- LOOP: cpu time 0.2744: real time 0.2753
-
- eigenvalue-minimisations : 960
- total energy-change (2. order) :-0.2592852E+02 (-0.2579047E+02)
- number of electron 64.0000000 magnetization
- augmentation part 64.0000000 magnetization
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 255.34863481
- Ewald energy TEWEN = -3146.48294520
- -Hartree energ DENC = -907.02645607
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 75.09305607
- PAW double counting = 3196.24842107 -3219.62951610
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -397.33551964
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -381.33143139 eV
-
- energy without entropy = -381.33143139 energy(sigma->0) = -381.33143139
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 4) ---------------------------------------
-
-
- EDDAV: cpu time 0.2737: real time 0.2746
- DOS: cpu time 0.0002: real time 0.0002
- --------------------------------------------
- LOOP: cpu time 0.2739: real time 0.2748
-
- eigenvalue-minimisations : 960
- total energy-change (2. order) :-0.3695473E+00 (-0.3684308E+00)
- number of electron 64.0000000 magnetization
- augmentation part 64.0000000 magnetization
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 255.34863481
- Ewald energy TEWEN = -3146.48294520
- -Hartree energ DENC = -907.02645607
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 75.09305607
- PAW double counting = 3196.24842107 -3219.62951610
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -397.70506696
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -381.70097872 eV
-
- energy without entropy = -381.70097872 energy(sigma->0) = -381.70097872
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 5) ---------------------------------------
-
-
- EDDAV: cpu time 0.2677: real time 0.2688
- DOS: cpu time 0.0002: real time 0.0002
- CHARGE: cpu time 0.1102: real time 0.1105
- MIXING: cpu time 0.0012: real time 0.0012
- --------------------------------------------
- LOOP: cpu time 0.3793: real time 0.3807
-
- eigenvalue-minimisations : 928
- total energy-change (2. order) :-0.8514421E-02 (-0.8510068E-02)
- number of electron 63.9999983 magnetization
- augmentation part 6.7247067 magnetization
-
- Broyden mixing:
- rms(total) = 0.56216E+01 rms(broyden)= 0.56215E+01
- rms(prec ) = 0.71569E+01
- weight for this iteration 100.00
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 255.34863481
- Ewald energy TEWEN = -3146.48294520
- -Hartree energ DENC = -907.02645607
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 75.09305607
- PAW double counting = 3196.24842107 -3219.62951610
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -397.71358139
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -381.70949314 eV
-
- energy without entropy = -381.70949314 energy(sigma->0) = -381.70949314
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 6) ---------------------------------------
-
-
- POTLOK: cpu time 0.0402: real time 0.0405
- SETDIJ: cpu time 0.0192: real time 0.0193
- EDDAV: cpu time 0.2708: real time 0.2716
- DOS: cpu time 0.0002: real time 0.0002
- CHARGE: cpu time 0.1060: real time 0.1062
- MIXING: cpu time 0.0010: real time 0.0010
- --------------------------------------------
- LOOP: cpu time 0.4374: real time 0.4388
-
- eigenvalue-minimisations : 936
- total energy-change (2. order) : 0.3516455E+02 (-0.7055790E+01)
- number of electron 63.9999986 magnetization
- augmentation part 5.8723441 magnetization
-
- Broyden mixing:
- rms(total) = 0.28316E+01 rms(broyden)= 0.28314E+01
- rms(prec ) = 0.29846E+01
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.5892
- 1.5892
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 255.34863481
- Ewald energy TEWEN = -3146.48294520
- -Hartree energ DENC = -1069.77852836
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 98.83967481
- PAW double counting = 4626.34753107 -4652.13735535
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -221.13485229
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -346.54494685 eV
-
- energy without entropy = -346.54494685 energy(sigma->0) = -346.54494685
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 7) ---------------------------------------
-
-
- POTLOK: cpu time 0.0403: real time 0.0407
- SETDIJ: cpu time 0.0191: real time 0.0191
- EDDAV: cpu time 0.3018: real time 0.3026
- DOS: cpu time 0.0002: real time 0.0002
- CHARGE: cpu time 0.1054: real time 0.1059
- MIXING: cpu time 0.0013: real time 0.0013
- --------------------------------------------
- LOOP: cpu time 0.4681: real time 0.4698
-
- eigenvalue-minimisations : 1120
- total energy-change (2. order) :-0.1178043E+01 (-0.3666951E+00)
- number of electron 63.9999987 magnetization
- augmentation part 5.7629613 magnetization
-
- Broyden mixing:
- rms(total) = 0.12530E+01 rms(broyden)= 0.12530E+01
- rms(prec ) = 0.13336E+01
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.7295
- 1.1475 2.3115
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 255.34863481
- Ewald energy TEWEN = -3146.48294520
- -Hartree energ DENC = -1091.10690406
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 97.93651775
- PAW double counting = 6084.43504209 -6110.99786718
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -199.30836158
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -347.72298971 eV
-
- energy without entropy = -347.72298971 energy(sigma->0) = -347.72298971
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 8) ---------------------------------------
-
-
- POTLOK: cpu time 0.0402: real time 0.0405
- SETDIJ: cpu time 0.0193: real time 0.0193
- EDDAV: cpu time 0.2734: real time 0.2743
- DOS: cpu time 0.0002: real time 0.0002
- CHARGE: cpu time 0.1076: real time 0.1079
- MIXING: cpu time 0.0010: real time 0.0010
- --------------------------------------------
- LOOP: cpu time 0.4417: real time 0.4432
-
- eigenvalue-minimisations : 952
- total energy-change (2. order) : 0.2855134E-01 (-0.9343557E-01)
- number of electron 63.9999986 magnetization
- augmentation part 5.8814181 magnetization
-
- Broyden mixing:
- rms(total) = 0.14260E+00 rms(broyden)= 0.14254E+00
- rms(prec ) = 0.25751E+00
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.4802
- 2.3944 1.0231 1.0231
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 255.34863481
- Ewald energy TEWEN = -3146.48294520
- -Hartree energ DENC = -1081.98067736
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 98.70706712
- PAW double counting = 7570.92835145 -7598.23569145
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -208.43207140
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -347.69443837 eV
-
- energy without entropy = -347.69443837 energy(sigma->0) = -347.69443837
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 9) ---------------------------------------
-
-
- POTLOK: cpu time 0.0403: real time 0.0406
- SETDIJ: cpu time 0.0191: real time 0.0191
- EDDAV: cpu time 0.2733: real time 0.2741
- DOS: cpu time 0.0002: real time 0.0002
- CHARGE: cpu time 0.1057: real time 0.1059
- MIXING: cpu time 0.0012: real time 0.0012
- --------------------------------------------
- LOOP: cpu time 0.4397: real time 0.4412
-
- eigenvalue-minimisations : 960
- total energy-change (2. order) : 0.3851980E-01 (-0.1788493E-01)
- number of electron 63.9999987 magnetization
- augmentation part 5.8361307 magnetization
-
- Broyden mixing:
- rms(total) = 0.36716E-01 rms(broyden)= 0.36688E-01
- rms(prec ) = 0.56730E-01
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.6341
- 2.2568 2.2568 1.0115 1.0115
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 255.34863481
- Ewald energy TEWEN = -3146.48294520
- -Hartree energ DENC = -1089.38855809
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 99.92424282
- PAW double counting = 7654.14512495 -7681.59382136
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -202.06149017
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -347.65591857 eV
-
- energy without entropy = -347.65591857 energy(sigma->0) = -347.65591857
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 10) ---------------------------------------
-
-
- POTLOK: cpu time 0.0401: real time 0.0407
- SETDIJ: cpu time 0.0191: real time 0.0191
- EDDAV: cpu time 0.2791: real time 0.2798
- DOS: cpu time 0.0002: real time 0.0002
- CHARGE: cpu time 0.1058: real time 0.1060
- MIXING: cpu time 0.0011: real time 0.0011
- --------------------------------------------
- LOOP: cpu time 0.4454: real time 0.4469
-
- eigenvalue-minimisations : 984
- total energy-change (2. order) :-0.1892305E-02 (-0.3126078E-02)
- number of electron 63.9999987 magnetization
- augmentation part 5.8341537 magnetization
-
- Broyden mixing:
- rms(total) = 0.26692E-01 rms(broyden)= 0.26681E-01
- rms(prec ) = 0.47714E-01
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.4909
- 2.4561 2.2009 1.1303 0.8337 0.8337
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 255.34863481
- Ewald energy TEWEN = -3146.48294520
- -Hartree energ DENC = -1089.86783748
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 99.86589146
- PAW double counting = 7667.12730085 -7694.66906459
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -201.43268439
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -347.65781087 eV
-
- energy without entropy = -347.65781087 energy(sigma->0) = -347.65781087
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 11) ---------------------------------------
-
-
- POTLOK: cpu time 0.0404: real time 0.0408
- SETDIJ: cpu time 0.0189: real time 0.0190
- EDDAV: cpu time 0.2733: real time 0.2739
- DOS: cpu time 0.0002: real time 0.0002
- CHARGE: cpu time 0.1054: real time 0.1057
- MIXING: cpu time 0.0011: real time 0.0012
- --------------------------------------------
- LOOP: cpu time 0.4394: real time 0.4408
-
- eigenvalue-minimisations : 960
- total energy-change (2. order) :-0.2894757E-03 (-0.7947481E-03)
- number of electron 63.9999987 magnetization
- augmentation part 5.8249178 magnetization
-
- Broyden mixing:
- rms(total) = 0.29120E-01 rms(broyden)= 0.29116E-01
- rms(prec ) = 0.48288E-01
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.5026
- 2.5261 2.5261 0.9738 0.9738 1.0080 1.0080
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 255.34863481
- Ewald energy TEWEN = -3146.48294520
- -Hartree energ DENC = -1091.25638463
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 99.96306080
- PAW double counting = 7681.15512479 -7708.73287749
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -200.10560710
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -347.65810035 eV
-
- energy without entropy = -347.65810035 energy(sigma->0) = -347.65810035
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 12) ---------------------------------------
-
-
- POTLOK: cpu time 0.0403: real time 0.0407
- SETDIJ: cpu time 0.0190: real time 0.0191
- EDDAV: cpu time 0.2732: real time 0.2741
- DOS: cpu time 0.0002: real time 0.0002
- CHARGE: cpu time 0.1051: real time 0.1054
- MIXING: cpu time 0.0014: real time 0.0014
- --------------------------------------------
- LOOP: cpu time 0.4393: real time 0.4408
-
- eigenvalue-minimisations : 952
- total energy-change (2. order) : 0.1266095E-02 (-0.7627621E-03)
- number of electron 63.9999987 magnetization
- augmentation part 5.8327022 magnetization
-
- Broyden mixing:
- rms(total) = 0.35304E-02 rms(broyden)= 0.35076E-02
- rms(prec ) = 0.53960E-02
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.4778
- 2.9105 2.3947 1.1534 0.9488 0.9488 0.9941 0.9941
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 255.34863481
- Ewald energy TEWEN = -3146.48294520
- -Hartree energ DENC = -1090.25030658
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 99.85760989
- PAW double counting = 7675.88520667 -7703.47021040
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -200.99771710
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -347.65683425 eV
-
- energy without entropy = -347.65683425 energy(sigma->0) = -347.65683425
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 13) ---------------------------------------
-
-
- POTLOK: cpu time 0.0405: real time 0.0408
- SETDIJ: cpu time 0.0189: real time 0.0190
- EDDAV: cpu time 0.2737: real time 0.2743
- DOS: cpu time 0.0002: real time 0.0002
- CHARGE: cpu time 0.1054: real time 0.1056
- MIXING: cpu time 0.0012: real time 0.0012
- --------------------------------------------
- LOOP: cpu time 0.4398: real time 0.4411
-
- eigenvalue-minimisations : 960
- total energy-change (2. order) : 0.1155466E-04 (-0.4025282E-04)
- number of electron 63.9999987 magnetization
- augmentation part 5.8316106 magnetization
-
- Broyden mixing:
- rms(total) = 0.31605E-02 rms(broyden)= 0.31604E-02
- rms(prec ) = 0.56658E-02
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.4790
- 2.7493 2.4639 1.5043 1.0496 1.0496 0.9158 1.0496 1.0496
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 255.34863481
- Ewald energy TEWEN = -3146.48294520
- -Hartree energ DENC = -1090.32564846
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 99.91136574
- PAW double counting = 7680.07924614 -7707.67318968
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -200.96717971
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -347.65682270 eV
-
- energy without entropy = -347.65682270 energy(sigma->0) = -347.65682270
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 14) ---------------------------------------
-
-
- POTLOK: cpu time 0.0405: real time 0.0408
- SETDIJ: cpu time 0.0189: real time 0.0190
- EDDAV: cpu time 0.2731: real time 0.2740
- DOS: cpu time 0.0002: real time 0.0002
- CHARGE: cpu time 0.1053: real time 0.1056
- MIXING: cpu time 0.0012: real time 0.0012
- --------------------------------------------
- LOOP: cpu time 0.4393: real time 0.4408
-
- eigenvalue-minimisations : 952
- total energy-change (2. order) : 0.3485462E-04 (-0.1297036E-04)
- number of electron 63.9999987 magnetization
- augmentation part 5.8325816 magnetization
-
- Broyden mixing:
- rms(total) = 0.81442E-03 rms(broyden)= 0.81294E-03
- rms(prec ) = 0.11414E-02
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.5344
- 2.9807 2.4597 2.4597 1.0213 1.0213 0.9938 0.9938 0.9396 0.9396
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 255.34863481
- Ewald energy TEWEN = -3146.48294520
- -Hartree energ DENC = -1090.15078851
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 99.89145643
- PAW double counting = 7678.96079014 -7706.55135916
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -201.12547002
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -347.65678785 eV
-
- energy without entropy = -347.65678785 energy(sigma->0) = -347.65678785
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 15) ---------------------------------------
-
-
- POTLOK: cpu time 0.0405: real time 0.0408
- SETDIJ: cpu time 0.0188: real time 0.0190
- EDDAV: cpu time 0.2369: real time 0.2374
- DOS: cpu time 0.0002: real time 0.0002
- CHARGE: cpu time 0.1054: real time 0.1056
- MIXING: cpu time 0.0015: real time 0.0015
- --------------------------------------------
- LOOP: cpu time 0.4033: real time 0.4046
-
- eigenvalue-minimisations : 752
- total energy-change (2. order) : 0.1636114E-05 (-0.2751339E-06)
- number of electron 63.9999987 magnetization
- augmentation part 5.8325472 magnetization
-
- Broyden mixing:
- rms(total) = 0.52745E-03 rms(broyden)= 0.52741E-03
- rms(prec ) = 0.90300E-03
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.4942
- 2.8002 2.4684 2.4684 1.0425 1.0425 1.1046 1.1046 0.9898 0.9898 0.9308
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 255.34863481
- Ewald energy TEWEN = -3146.48294520
- -Hartree energ DENC = -1090.15018881
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 99.89788397
- PAW double counting = 7679.96208285 -7707.55269172
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -201.13245577
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -347.65678621 eV
-
- energy without entropy = -347.65678621 energy(sigma->0) = -347.65678621
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 16) ---------------------------------------
-
-
- POTLOK: cpu time 0.0398: real time 0.0402
- SETDIJ: cpu time 0.0196: real time 0.0197
- EDDAV: cpu time 0.2462: real time 0.2468
- DOS: cpu time 0.0002: real time 0.0002
- CHARGE: cpu time 0.1049: real time 0.1054
- MIXING: cpu time 0.0015: real time 0.0015
- --------------------------------------------
- LOOP: cpu time 0.4123: real time 0.4137
-
- eigenvalue-minimisations : 816
- total energy-change (2. order) : 0.1242229E-05 (-0.2965131E-06)
- number of electron 63.9999987 magnetization
- augmentation part 5.8325866 magnetization
-
- Broyden mixing:
- rms(total) = 0.14855E-03 rms(broyden)= 0.14827E-03
- rms(prec ) = 0.18688E-03
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.3970
- 2.7880 2.4757 2.4757 1.0467 1.0467 1.1425 1.1425 1.0531 0.9329 0.9329
- 0.3304
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 255.34863481
- Ewald energy TEWEN = -3146.48294520
- -Hartree energ DENC = -1090.14483291
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 99.89696705
- PAW double counting = 7679.79166135 -7707.38155265
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -201.13761109
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -347.65678497 eV
-
- energy without entropy = -347.65678497 energy(sigma->0) = -347.65678497
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 17) ---------------------------------------
-
-
- POTLOK: cpu time 0.0399: real time 0.0403
- SETDIJ: cpu time 0.0195: real time 0.0196
- EDDAV: cpu time 0.2188: real time 0.2193
- DOS: cpu time 0.0002: real time 0.0002
- --------------------------------------------
- LOOP: cpu time 0.2785: real time 0.2794
-
- eigenvalue-minimisations : 640
- total energy-change (2. order) : 0.1275630E-06 (-0.5888365E-07)
- number of electron 63.9999987 magnetization
- augmentation part 5.8325866 magnetization
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 255.34863481
- Ewald energy TEWEN = -3146.48294520
- -Hartree energ DENC = -1090.14341471
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 99.89705506
- PAW double counting = 7679.70890035 -7707.29856375
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -201.13934507
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -347.65678484 eV
-
- energy without entropy = -347.65678484 energy(sigma->0) = -347.65678484
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
- average (electrostatic) potential at core
- the test charge radii are 1.2481 0.7215
- (the norm of the test charge is 1.0000)
- 1 -39.3909 2 -39.3909 3 -39.3909 4 -39.3909 5 -73.8891
- 6 -73.8891 7 -73.6012 8 -73.6012 9 -73.6012 10 -73.6012
- 11 -73.8891 12 -73.8891
-
-
-
- E-fermi : 3.6629 XC(G=0): -12.2611 alpha+bet :-13.1361
-
-
- k-point 1 : 0.0000 0.0000 0.0000
- band No. band energies occupation
- 1 -16.0815 2.00000
- 2 -14.6615 2.00000
- 3 -14.5352 2.00000
- 4 -14.4425 2.00000
- 5 -14.0800 2.00000
- 6 -13.9449 2.00000
- 7 -13.9345 2.00000
- 8 -13.8359 2.00000
- 9 -2.4761 2.00000
- 10 -2.4094 2.00000
- 11 -1.7545 2.00000
- 12 -1.6667 2.00000
- 13 -1.5160 2.00000
- 14 -1.1653 2.00000
- 15 -0.3009 2.00000
- 16 -0.0527 2.00000
- 17 0.2423 2.00000
- 18 0.3694 2.00000
- 19 0.4368 2.00000
- 20 0.5838 2.00000
- 21 1.2214 2.00000
- 22 1.3207 2.00000
- 23 1.3779 2.00000
- 24 1.4150 2.00000
- 25 1.6434 2.00000
- 26 2.1834 2.00000
- 27 2.2035 2.00000
- 28 2.3646 2.00000
- 29 2.7764 2.00000
- 30 2.8547 2.00000
- 31 3.2277 2.00000
- 32 3.3604 2.00000
- 33 8.6575 0.00000
- 34 9.3460 0.00000
- 35 9.3891 0.00000
- 36 9.8409 0.00000
- 37 10.0365 0.00000
- 38 10.2500 0.00000
- 39 10.6689 0.00000
- 40 10.7923 0.00000
-
- k-point 2 : 0.3333 0.0000 0.0000
- band No. band energies occupation
- 1 -15.6664 2.00000
- 2 -14.8119 2.00000
- 3 -14.4630 2.00000
- 4 -14.4211 2.00000
- 5 -14.2883 2.00000
- 6 -14.0539 2.00000
- 7 -13.9809 2.00000
- 8 -13.9394 2.00000
- 9 -2.1804 2.00000
- 10 -2.0793 2.00000
- 11 -1.6723 2.00000
- 12 -1.3609 2.00000
- 13 -1.1391 2.00000
- 14 -0.9410 2.00000
- 15 -0.6813 2.00000
- 16 -0.5312 2.00000
- 17 -0.3940 2.00000
- 18 0.2877 2.00000
- 19 0.6554 2.00000
- 20 0.7144 2.00000
- 21 0.9633 2.00000
- 22 1.2550 2.00000
- 23 1.6566 2.00000
- 24 1.6744 2.00000
- 25 1.7851 2.00000
- 26 1.8461 2.00000
- 27 2.2474 2.00000
- 28 2.3837 2.00000
- 29 2.4161 2.00000
- 30 2.6123 2.00000
- 31 2.9897 2.00000
- 32 3.0952 2.00000
- 33 9.2892 0.00000
- 34 9.3441 0.00000
- 35 9.4995 0.00000
- 36 9.7751 0.00000
- 37 9.9989 0.00000
- 38 10.3268 0.00000
- 39 10.6614 0.00000
- 40 10.7196 0.00000
-
- k-point 3 : 0.0000 0.3333 -0.0000
- band No. band energies occupation
- 1 -15.7041 2.00000
- 2 -14.5583 2.00000
- 3 -14.5482 2.00000
- 4 -14.4969 2.00000
- 5 -14.4172 2.00000
- 6 -14.0156 2.00000
- 7 -13.9608 2.00000
- 8 -13.8753 2.00000
- 9 -2.4797 2.00000
- 10 -2.0338 2.00000
- 11 -1.5518 2.00000
- 12 -1.4883 2.00000
- 13 -1.4480 2.00000
- 14 -1.1699 2.00000
- 15 -0.4890 2.00000
- 16 -0.4127 2.00000
- 17 0.0182 2.00000
- 18 0.1379 2.00000
- 19 0.5806 2.00000
- 20 0.8080 2.00000
- 21 0.8915 2.00000
- 22 1.2116 2.00000
- 23 1.5161 2.00000
- 24 1.8393 2.00000
- 25 1.9398 2.00000
- 26 1.9761 2.00000
- 27 1.9970 2.00000
- 28 2.4956 2.00000
- 29 2.6790 2.00000
- 30 2.7589 2.00000
- 31 2.8538 2.00000
- 32 3.2969 2.00000
- 33 8.3563 0.00000
- 34 9.1940 0.00000
- 35 9.4552 0.00000
- 36 9.4632 0.00000
- 37 10.1716 0.00000
- 38 10.4459 0.00000
- 39 10.4521 0.00000
- 40 10.8133 0.00000
-
- k-point 4 : 0.3333 0.3333 -0.0000
- band No. band energies occupation
- 1 -15.4213 2.00000
- 2 -14.8250 2.00000
- 3 -14.4783 2.00000
- 4 -14.4605 2.00000
- 5 -14.3513 2.00000
- 6 -14.1817 2.00000
- 7 -14.0104 2.00000
- 8 -13.9263 2.00000
- 9 -2.1246 2.00000
- 10 -1.5786 2.00000
- 11 -1.4459 2.00000
- 12 -1.2081 2.00000
- 13 -1.1582 2.00000
- 14 -0.8794 2.00000
- 15 -0.7510 2.00000
- 16 -0.4909 2.00000
- 17 -0.1447 2.00000
- 18 0.1469 2.00000
- 19 0.4187 2.00000
- 20 0.7627 2.00000
- 21 0.9360 2.00000
- 22 1.1176 2.00000
- 23 1.2916 2.00000
- 24 1.5449 2.00000
- 25 1.7096 2.00000
- 26 1.9640 2.00000
- 27 2.1162 2.00000
- 28 2.3163 2.00000
- 29 2.3939 2.00000
- 30 2.6025 2.00000
- 31 2.7159 2.00000
- 32 2.8483 2.00000
- 33 8.7246 0.00000
- 34 9.0463 0.00000
- 35 9.4789 0.00000
- 36 9.8070 0.00000
- 37 10.1736 0.00000
- 38 10.4303 0.00000
- 39 10.6937 0.00000
- 40 10.7458 0.00000
-
- k-point 5 : 0.0000 0.0000 0.3333
- band No. band energies occupation
- 1 -15.6900 2.00000
- 2 -14.8583 2.00000
- 3 -14.5320 2.00000
- 4 -14.4276 2.00000
- 5 -14.1165 2.00000
- 6 -14.0649 2.00000
- 7 -14.0377 2.00000
- 8 -13.9035 2.00000
- 9 -2.1199 2.00000
- 10 -1.8249 2.00000
- 11 -1.5186 2.00000
- 12 -1.3401 2.00000
- 13 -0.8700 2.00000
- 14 -0.7570 2.00000
- 15 -0.7567 2.00000
- 16 -0.4720 2.00000
- 17 -0.3670 2.00000
- 18 0.3795 2.00000
- 19 0.4927 2.00000
- 20 0.6229 2.00000
- 21 0.8518 2.00000
- 22 0.9293 2.00000
- 23 1.2676 2.00000
- 24 1.3911 2.00000
- 25 1.7514 2.00000
- 26 1.8287 2.00000
- 27 1.9635 2.00000
- 28 2.3588 2.00000
- 29 2.6771 2.00000
- 30 2.7622 2.00000
- 31 2.8150 2.00000
- 32 3.0217 2.00000
- 33 8.8016 0.00000
- 34 9.0447 0.00000
- 35 9.3943 0.00000
- 36 9.7201 0.00000
- 37 10.3538 0.00000
- 38 10.4944 0.00000
- 39 10.9738 0.00000
- 40 11.0562 0.00000
-
- k-point 6 : 0.3333 0.0000 0.3333
- band No. band energies occupation
- 1 -15.3832 2.00000
- 2 -14.7936 2.00000
- 3 -14.7261 2.00000
- 4 -14.5675 2.00000
- 5 -14.1556 2.00000
- 6 -14.0700 2.00000
- 7 -14.0060 2.00000
- 8 -13.9735 2.00000
- 9 -1.6943 2.00000
- 10 -1.5487 2.00000
- 11 -1.4740 2.00000
- 12 -1.2872 2.00000
- 13 -1.0316 2.00000
- 14 -0.8333 2.00000
- 15 -0.6766 2.00000
- 16 -0.4338 2.00000
- 17 -0.2115 2.00000
- 18 0.1007 2.00000
- 19 0.3198 2.00000
- 20 0.5855 2.00000
- 21 0.8644 2.00000
- 22 1.0553 2.00000
- 23 1.2679 2.00000
- 24 1.3737 2.00000
- 25 1.5008 2.00000
- 26 1.7508 2.00000
- 27 2.1109 2.00000
- 28 2.2685 2.00000
- 29 2.5027 2.00000
- 30 2.6193 2.00000
- 31 2.7484 2.00000
- 32 2.8882 2.00000
- 33 9.0447 0.00000
- 34 9.1986 0.00000
- 35 9.4961 0.00000
- 36 9.5641 0.00000
- 37 10.1051 0.00000
- 38 10.3561 0.00000
- 39 10.8591 0.00000
- 40 10.9702 0.00000
-
- k-point 7 : 0.0000 0.3333 0.3333
- band No. band energies occupation
- 1 -15.5163 2.00000
- 2 -14.7660 2.00000
- 3 -14.5580 2.00000
- 4 -14.4455 2.00000
- 5 -14.2289 2.00000
- 6 -14.1099 2.00000
- 7 -14.0357 2.00000
- 8 -13.9785 2.00000
- 9 -1.9389 2.00000
- 10 -1.8011 2.00000
- 11 -1.6933 2.00000
- 12 -1.3212 2.00000
- 13 -1.2609 2.00000
- 14 -0.8963 2.00000
- 15 -0.7418 2.00000
- 16 -0.6550 2.00000
- 17 -0.0939 2.00000
- 18 0.4973 2.00000
- 19 0.5831 2.00000
- 20 0.6820 2.00000
- 21 0.8039 2.00000
- 22 1.1751 2.00000
- 23 1.2959 2.00000
- 24 1.6521 2.00000
- 25 1.9389 2.00000
- 26 2.0054 2.00000
- 27 2.0694 2.00000
- 28 2.2269 2.00000
- 29 2.2924 2.00000
- 30 2.6827 2.00000
- 31 2.6895 2.00000
- 32 3.0749 2.00000
- 33 8.6277 0.00000
- 34 8.8258 0.00000
- 35 9.5605 0.00000
- 36 9.6642 0.00000
- 37 10.2033 0.00000
- 38 10.2166 0.00000
- 39 10.5133 0.00000
- 40 10.5829 0.00000
-
- k-point 8 : 0.3333 0.3333 0.3333
- band No. band energies occupation
- 1 -15.3796 2.00000
- 2 -14.9572 2.00000
- 3 -14.7089 2.00000
- 4 -14.5629 2.00000
- 5 -14.1629 2.00000
- 6 -14.0873 2.00000
- 7 -13.9024 2.00000
- 8 -13.8766 2.00000
- 9 -1.7888 2.00000
- 10 -1.5165 2.00000
- 11 -1.4225 2.00000
- 12 -1.1754 2.00000
- 13 -1.0366 2.00000
- 14 -0.8846 2.00000
- 15 -0.7416 2.00000
- 16 -0.3355 2.00000
- 17 -0.2479 2.00000
- 18 0.1563 2.00000
- 19 0.3616 2.00000
- 20 0.7710 2.00000
- 21 0.8620 2.00000
- 22 1.0517 2.00000
- 23 1.3351 2.00000
- 24 1.5244 2.00000
- 25 1.6764 2.00000
- 26 1.8579 2.00000
- 27 1.9965 2.00000
- 28 2.1106 2.00000
- 29 2.3034 2.00000
- 30 2.4215 2.00000
- 31 2.6789 2.00000
- 32 2.7894 2.00000
- 33 8.7486 0.00000
- 34 8.8671 0.00000
- 35 9.4985 0.00000
- 36 9.7171 0.00000
- 37 9.9112 0.00000
- 38 10.1523 0.00000
- 39 10.5567 0.00000
- 40 10.7601 0.00000
-
- k-point 9 : 0.0000 -0.3333 0.3333
- band No. band energies occupation
- 1 -15.2897 2.00000
- 2 -14.8582 2.00000
- 3 -14.5594 2.00000
- 4 -14.4230 2.00000
- 5 -14.3948 2.00000
- 6 -14.1719 2.00000
- 7 -13.9927 2.00000
- 8 -13.9780 2.00000
- 9 -1.9402 2.00000
- 10 -1.7294 2.00000
- 11 -1.4549 2.00000
- 12 -1.1799 2.00000
- 13 -1.1488 2.00000
- 14 -1.0416 2.00000
- 15 -0.5296 2.00000
- 16 -0.3478 2.00000
- 17 -0.1288 2.00000
- 18 -0.0327 2.00000
- 19 0.1431 2.00000
- 20 0.6575 2.00000
- 21 0.7537 2.00000
- 22 1.3481 2.00000
- 23 1.3801 2.00000
- 24 1.5405 2.00000
- 25 1.8016 2.00000
- 26 1.8372 2.00000
- 27 2.0545 2.00000
- 28 2.1417 2.00000
- 29 2.3173 2.00000
- 30 2.5784 2.00000
- 31 2.9384 2.00000
- 32 3.1588 2.00000
- 33 8.3657 0.00000
- 34 8.8105 0.00000
- 35 9.5697 0.00000
- 36 9.8104 0.00000
- 37 10.0018 0.00000
- 38 10.3157 0.00000
- 39 10.6498 0.00000
- 40 11.0013 0.00000
-
- k-point 10 : 0.3333 -0.3333 0.3333
- band No. band energies occupation
- 1 -15.1358 2.00000
- 2 -14.9346 2.00000
- 3 -14.8450 2.00000
- 4 -14.6231 2.00000
- 5 -14.0893 2.00000
- 6 -14.0530 2.00000
- 7 -14.0358 2.00000
- 8 -13.9508 2.00000
- 9 -1.7514 2.00000
- 10 -1.3931 2.00000
- 11 -1.2360 2.00000
- 12 -1.1127 2.00000
- 13 -1.0367 2.00000
- 14 -0.8092 2.00000
- 15 -0.7123 2.00000
- 16 -0.5163 2.00000
- 17 -0.0971 2.00000
- 18 0.1690 2.00000
- 19 0.4335 2.00000
- 20 0.5752 2.00000
- 21 0.8669 2.00000
- 22 1.0240 2.00000
- 23 1.2065 2.00000
- 24 1.4219 2.00000
- 25 1.6116 2.00000
- 26 1.6974 2.00000
- 27 1.9232 2.00000
- 28 2.0515 2.00000
- 29 2.1667 2.00000
- 30 2.5876 2.00000
- 31 2.6025 2.00000
- 32 2.8877 2.00000
- 33 8.5160 0.00000
- 34 9.0063 0.00000
- 35 9.4152 0.00000
- 36 9.7163 0.00000
- 37 9.9974 0.00000
- 38 10.2522 0.00000
- 39 10.6595 0.00000
- 40 10.8484 0.00000
-
-
---------------------------------------------------------------------------------------------------------
-
-
- soft charge-density along one line, spin component 1
- 0 1 2 3 4 5 6 7 8 9
- total charge-density along one line
-
- pseudopotential strength for first ion, spin component: 1
- -5.601 0.003 0.002 -0.006 0.005 -7.002 0.004 0.003
- 0.003 -5.601 0.002 0.003 0.003 0.004 -7.002 0.003
- 0.002 0.002 -5.601 -0.004 -0.003 0.003 0.003 -7.002
- -0.006 0.003 -0.004 -5.602 0.000 -0.008 0.003 -0.005
- 0.005 0.003 -0.003 0.000 -5.588 0.007 0.004 -0.003
- -7.002 0.004 0.003 -0.008 0.007 -8.735 0.006 0.004
- 0.004 -7.002 0.003 0.003 0.004 0.006 -8.735 0.004
- 0.003 0.003 -7.002 -0.005 -0.003 0.004 0.004 -8.735
- -0.008 0.003 -0.005 -7.003 0.000 -0.010 0.005 -0.006
- 0.007 0.004 -0.003 0.000 -6.985 0.009 0.006 -0.004
- -0.000 0.004 0.003 -0.001 -0.002 -0.000 0.006 0.004
- -0.001 0.007 0.005 -0.002 -0.004 -0.001 0.009 0.007
- -0.025 -0.039 -0.068 -0.020 -0.072 -0.032 -0.048 -0.085
- -0.020 0.036 -0.050 -0.029 0.020 -0.025 0.046 -0.062
- 0.082 -0.020 -0.000 0.001 -0.003 0.102 -0.025 0.000
- 0.035 0.054 0.095 0.027 0.102 0.043 0.067 0.118
- 0.027 -0.052 0.070 0.038 -0.027 0.033 -0.067 0.087
- -0.115 0.027 0.000 0.000 0.003 -0.143 0.033 -0.000
- total augmentation occupancy for first ion, spin component: 1
- 14.045 -1.427 -1.422 1.051 -3.485 -9.157 0.954 0.937 -0.704 2.334 0.036 -0.053 0.108 0.326 -0.364 0.000
- -1.427 9.621 -2.822 -1.627 0.206 0.955 -6.207 1.863 1.097 -0.163 -0.137 0.009 0.302 0.168 0.358 0.005
- -1.422 -2.822 8.301 2.040 0.757 0.937 1.860 -5.298 -1.365 -0.508 0.039 -0.174 0.463 0.298 0.117 0.007
- 1.051 -1.627 2.040 11.369 0.211 -0.701 1.096 -1.362 -7.359 -0.129 0.046 -0.030 0.347 0.262 -0.325 0.001
- -3.485 0.206 0.757 0.211 6.003 2.335 -0.162 -0.512 -0.133 -3.794 0.113 -0.076 0.268 -0.307 0.013 0.008
- -9.157 0.955 0.937 -0.701 2.335 6.012 -0.643 -0.623 0.474 -1.574 -0.019 0.032 -0.064 -0.216 0.224 -0.000
- 0.954 -6.207 1.860 1.096 -0.162 -0.643 4.032 -1.238 -0.743 0.124 0.091 -0.004 -0.195 -0.114 -0.234 -0.004
- 0.937 1.863 -5.298 -1.362 -0.512 -0.623 -1.238 3.406 0.919 0.345 -0.015 0.106 -0.294 -0.186 -0.077 -0.005
- -0.704 1.097 -1.365 -7.359 -0.133 0.474 -0.743 0.919 4.796 0.082 -0.033 0.024 -0.228 -0.173 0.214 -0.001
- 2.334 -0.163 -0.508 -0.129 -3.794 -1.574 0.124 0.345 0.082 2.409 -0.065 0.044 -0.167 0.203 -0.012 -0.005
- 0.036 -0.137 0.039 0.046 0.113 -0.019 0.091 -0.015 -0.033 -0.065 0.768 -0.633 0.173 -0.064 -0.035 -0.004
- -0.053 0.009 -0.174 -0.030 -0.076 0.032 -0.004 0.106 0.024 0.044 -0.633 0.886 -0.155 0.052 0.040 0.005
- 0.108 0.302 0.463 0.347 0.268 -0.064 -0.195 -0.294 -0.228 -0.167 0.173 -0.155 0.501 -0.021 -0.001 -0.000
- 0.326 0.168 0.298 0.262 -0.307 -0.216 -0.114 -0.186 -0.173 0.203 -0.064 0.052 -0.021 0.462 0.002 0.000
- -0.364 0.358 0.117 -0.325 0.013 0.224 -0.234 -0.077 0.214 -0.012 -0.035 0.040 -0.001 0.002 0.504 0.000
- 0.000 0.005 0.007 0.001 0.008 -0.000 -0.004 -0.005 -0.001 -0.005 -0.004 0.005 -0.000 0.000 0.000 0.000
- 0.001 0.005 0.007 0.007 -0.004 -0.002 -0.003 -0.005 -0.005 0.003 0.000 0.001 0.000 0.002 -0.000 -0.000
- -0.001 -0.001 0.003 -0.003 -0.005 0.001 0.000 -0.002 0.002 0.003 0.002 -0.003 0.000 -0.000 -0.001 -0.000
-
-
------------------------- aborting loop because EDIFF is reached ----------------------------------------
-
-
- CHARGE: cpu time 0.0382: real time 0.0383
- FORLOC: cpu time 0.0030: real time 0.0030
- FORNL : cpu time 0.0549: real time 0.0550
- STRESS: cpu time 0.8490: real time 0.8514
- FORCOR: cpu time 0.0427: real time 0.0961
- FORHAR: cpu time 0.0046: real time 0.0046
- MIXING: cpu time 0.0012: real time 0.0012
- OFIELD: cpu time 0.0001: real time 0.0001
-
- FORCE on cell =-STRESS in cart. coord. units (eV):
- Direction XX YY ZZ XY YZ ZX
- --------------------------------------------------------------------------------------
- Alpha Z 255.34863 255.34863 255.34863
- Ewald -1061.69362 -1040.45856 -1044.33521 0.00000 -84.75314 -0.00000
- Hartree 347.94709 368.19246 374.01466 -0.00000 -27.07390 -0.00000
- E(xc) -331.92196 -331.94459 -330.10131 0.00051 0.90582 -0.01539
- Local -318.41535 -357.90276 -362.68737 -0.00000 111.13179 0.00000
- n-local -151.44160 -151.32152 -160.04348 -0.16586 -2.27789 -0.06397
- augment 61.78050 61.59679 62.74022 -0.00000 0.08629 -0.00000
- Kinetic 1209.34907 1207.33070 1215.37830 -0.02600 1.32901 -0.46286
- Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
- -------------------------------------------------------------------------------------
- Total 10.95277 10.84114 10.31445 0.00000 -0.65202 0.00000
- in kB 135.84120 134.45676 127.92447 0.00000 -8.08666 0.00000
- external pressure = 132.74 kB Pullay stress = 0.00 kB
-
-
- VOLUME and BASIS-vectors are now :
- -----------------------------------------------------------------------------
- energy-cutoff : 500.00
- volume of cell : 129.18
- direct lattice vectors reciprocal lattice vectors
- 5.060935170 0.000000000 0.000000000 0.197591940 0.000000000 0.000000000
- 0.000000000 4.993535202 -0.000079000 0.000000000 0.200258399 -0.033374959
- 0.000000000 0.851908530 5.111671823 0.000000000 0.000003095 0.195630197
-
- length of vectors
- 5.060935170 4.993535202 5.182174926 0.197591940 0.203020477 0.195630197
-
-
- FORCES acting on ions
- electron-ion (+dipol) ewald-force non-local-force convergence-correction
- -----------------------------------------------------------------------------------------------
- 0.899E+01 -.221E+01 0.135E+02 -.876E+01 0.933E+00 -.127E+02 -.434E+00 0.182E+01 -.103E+01 -.838E-04 0.537E-03 -.115E-03
- 0.899E+01 0.221E+01 -.135E+02 -.876E+01 -.933E+00 0.127E+02 -.434E+00 -.182E+01 0.103E+01 -.838E-04 -.537E-03 0.115E-03
- -.899E+01 -.221E+01 0.135E+02 0.876E+01 0.933E+00 -.127E+02 0.434E+00 0.182E+01 -.103E+01 0.838E-04 0.537E-03 -.115E-03
- -.899E+01 0.221E+01 -.135E+02 0.876E+01 -.933E+00 0.127E+02 0.434E+00 -.182E+01 0.103E+01 0.838E-04 -.537E-03 0.115E-03
- -.970E+01 -.272E+02 0.458E+01 0.949E+01 0.326E+02 -.331E+01 0.190E+00 -.524E+01 -.120E+01 -.387E-04 -.443E-03 -.557E-04
- -.970E+01 0.272E+02 -.458E+01 0.949E+01 -.326E+02 0.331E+01 0.190E+00 0.524E+01 0.120E+01 -.387E-04 0.443E-03 0.557E-04
- 0.102E+02 0.119E+02 -.235E+02 -.107E+02 -.130E+02 0.269E+02 0.429E+00 0.113E+01 -.334E+01 0.617E-05 0.229E-03 -.275E-03
- 0.102E+02 -.119E+02 0.235E+02 -.107E+02 0.130E+02 -.269E+02 0.429E+00 -.113E+01 0.334E+01 0.617E-05 -.229E-03 0.275E-03
- -.102E+02 -.119E+02 0.235E+02 0.107E+02 0.130E+02 -.269E+02 -.429E+00 -.113E+01 0.334E+01 -.617E-05 -.229E-03 0.275E-03
- -.102E+02 0.119E+02 -.235E+02 0.107E+02 -.130E+02 0.269E+02 -.429E+00 0.113E+01 -.334E+01 -.617E-05 0.229E-03 -.275E-03
- 0.970E+01 -.272E+02 0.458E+01 -.949E+01 0.326E+02 -.331E+01 -.190E+00 -.524E+01 -.120E+01 0.387E-04 -.443E-03 -.557E-04
- 0.970E+01 0.272E+02 -.458E+01 -.949E+01 -.326E+02 0.331E+01 -.190E+00 0.524E+01 0.120E+01 0.387E-04 0.443E-03 0.557E-04
- -----------------------------------------------------------------------------------------------
- 0.431E-09 -.476E-09 -.218E-09 0.355E-14 0.000E+00 0.533E-14 -.111E-15 -.178E-14 0.444E-15 -.983E-13 0.144E-12 -.137E-12
-
-
- POSITION TOTAL-FORCE (eV/Angst)
- -----------------------------------------------------------------------------------
- 2.74750 4.12239 1.49129 -0.107044 0.270498 -0.154141
- 0.21703 1.29710 1.06446 -0.107044 -0.270498 0.154141
- 4.84391 4.54835 4.04713 0.107044 0.270498 -0.154141
- 2.31344 1.72305 3.62030 0.107044 -0.270498 0.154141
- 3.83323 0.66621 2.44406 -0.015569 0.202973 0.067068
- 1.30276 4.75328 0.11170 -0.015569 -0.202973 -0.067068
- 4.20981 2.97158 0.78862 0.000396 -0.054872 0.138515
- 1.67934 2.44791 1.76714 0.000396 0.054872 -0.138515
- 0.85113 2.87387 4.32298 -0.000396 0.054872 -0.138515
- 3.38160 3.39753 3.34445 -0.000396 -0.054872 0.138515
- 3.75818 1.09217 4.99989 0.015569 0.202973 0.067068
- 1.22771 5.17923 2.66754 0.015569 -0.202973 -0.067068
- -----------------------------------------------------------------------------------
- total drift: 0.000000 -0.000000 -0.000000
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
- ---------------------------------------------------
- free energy TOTEN = -347.65678484 eV
-
- energy without entropy= -347.65678484 energy(sigma->0) = -347.65678484
-
-
-
---------------------------------------------------------------------------------------------------------
-
-
- POTLOK: cpu time 0.0609: real time 0.0611
-
-
---------------------------------------------------------------------------------------------------------
-
-
- LOOP+: cpu time 7.6723: real time 8.2284
- 4ORBIT: cpu time 0.0000: real time 0.0000
-
- total amount of memory used by VASP MPI-rank0 36359. kBytes
-=======================================================================
-
- base : 30000. kBytes
- nonl-proj : 1290. kBytes
- fftplans : 1209. kBytes
- grid : 2402. kBytes
- one-center: 31. kBytes
- wavefun : 1427. kBytes
-
-
-
- General timing and accounting informations for this job:
- ========================================================
-
- Total CPU time used (sec): 8.292
- User time (sec): 8.249
- System time (sec): 0.043
- Elapsed time (sec): 9.371
-
- Maximum memory used (kb): 51024.
- Average memory used (kb): 0.
-
- Minor page faults: 13254
- Major page faults: 0
- Voluntary context switches: 272
diff --git a/mace-bench/3rdparty/SevenNet/example_inputs/data/label_2/OUTCAR_8 b/mace-bench/3rdparty/SevenNet/example_inputs/data/label_2/OUTCAR_8
deleted file mode 100644
index a1e24188eff7aeb2a6408553669460b0a04b39c4..0000000000000000000000000000000000000000
--- a/mace-bench/3rdparty/SevenNet/example_inputs/data/label_2/OUTCAR_8
+++ /dev/null
@@ -1,2028 +0,0 @@
- vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Sep 11 2017 17:27:03) complex
-
- executed on GRP7IFC17NORMAL date 2022.08.24 18:31:30
- running on 32 total cores
- distrk: each k-point on 16 cores, 2 groups
- distr: one band on NCORES_PER_BAND= 8 cores, 2 groups
-
-
---------------------------------------------------------------------------------------------------------
-
-
- INCAR:
- POTCAR: PAW_PBE Hf 20Jan2003
- POTCAR: PAW_PBE O 08Apr2002
-
- -----------------------------------------------------------------------------
-| |
-| W W AA RRRRR N N II N N GGGG !!! |
-| W W A A R R NN N II NN N G G !!! |
-| W W A A R R N N N II N N N G !!! |
-| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
-| WW WW A A R R N NN II N NN G G |
-| W W A A R R N N II N N GGGG !!! |
-| |
-| You have enabled k-point parallelism (KPAR>1). |
-| This developmental code was originally written by Paul Kent at ORNL, |
-| and carefully double checked in Vienna. |
-| GW as well as linear response parallelism added by Martijn Marsman |
-| and Georg Kresse. |
-| Carefully verify results versus KPAR=1. |
-| Report problems to Paul Kent and Vienna. |
-| |
- -----------------------------------------------------------------------------
-
- POTCAR: PAW_PBE Hf 20Jan2003
- SHA256 = 0bb2207f9a10894133f750b65504b92b8afef976ae770762e0497daaaad8168a Hf
- COPYR = (c) Copyright 20Jan2003 Georg Kresse
- COPYR = This file is part of the software VASP. Any use, copying, and all ot
- COPYR = If you do not have a valid VASP license, you may not use, copy or di
- VRHFIN =Hf: 6s5d
- LEXCH = PE
- EATOM = 75.9011 eV, 5.5786 Ry
-
- TITEL = PAW_PBE Hf 20Jan2003
- LULTRA = F use ultrasoft PP ?
- IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
- RPACOR = 2.500 partial core radius
- POMASS = 178.490; ZVAL = 4.000 mass and valenz
- RCORE = 3.000 outmost cutoff radius
- RWIGS = 3.050; RWIGS = 1.614 wigner-seitz radius (au A)
- ENMAX = 220.334; ENMIN = 165.250 eV
- RCLOC = 2.212 cutoff for local pot
- LCOR = T correct aug charges
- LPAW = T paw PP
- EAUG = 335.116
- DEXC = 0.000
- RMAX = 3.077 core radius for proj-oper
- RAUG = 1.300 factor for augmentation sphere
- RDEP = 3.047 radius for radial grids
- RDEPT = 2.344 core radius for aug-charge
-
- Atomic configuration
- 16 entries
- n l j E occ.
- 1 0 0.50 -65259.4397 2.0000
- 2 0 0.50 -11157.9882 2.0000
- 2 1 1.50 -9795.2113 6.0000
- 3 0 0.50 -2541.4058 2.0000
- 3 1 1.50 -2134.4770 6.0000
- 3 2 2.50 -1653.5418 10.0000
- 4 0 0.50 -510.9575 2.0000
- 4 1 1.50 -377.5023 6.0000
- 4 2 2.50 -205.2085 10.0000
- 4 3 3.50 -15.4905 14.0000
- 5 0 0.50 -65.6020 2.0000
- 5 1 1.50 -34.2798 6.0000
- 5 2 2.50 -1.9877 3.0000
- 6 0 0.50 -4.7357 1.0000
- 6 1 1.50 -1.3606 0.0000
- 5 3 2.50 -1.3606 0.0000
- Description
- l E TYP RCUT TYP RCUT
- 2 -1.9876627 23 2.500
- 2 0.0744703 23 2.500
- 0 -4.7356889 23 2.600
- 0 3.2364747 23 2.600
- 1 -1.3605826 23 3.000
- 1 27.2116520 23 3.000
- local pseudopotential read in
- partial core-charges read in
- partial kinetic energy density read in
- atomic valenz-charges read in
- non local Contribution for L= 2 read in
- real space projection operators read in
- non local Contribution for L= 2 read in
- real space projection operators read in
- non local Contribution for L= 0 read in
- real space projection operators read in
- non local Contribution for L= 0 read in
- real space projection operators read in
- non local Contribution for L= 1 read in
- real space projection operators read in
- non local Contribution for L= 1 read in
- real space projection operators read in
- PAW grid and wavefunctions read in
-
- number of l-projection operators is LMAX = 6
- number of lm-projection operators is LMMAX = 18
-
- POTCAR: PAW_PBE O 08Apr2002
- SHA256 = 818f92134a0a090dccd8ba1447fa70422a3b330e708bb4f08108d8ae51209ddf O/
- COPYR = (c) Copyright 08Apr2002 Georg Kresse
- COPYR = This file is part of the software VASP. Any use, copying, and all ot
- COPYR = If you do not have a valid VASP license, you may not use, copy or di
- VRHFIN =O: s2p4
- LEXCH = PE
- EATOM = 432.3788 eV, 31.7789 Ry
-
- TITEL = PAW_PBE O 08Apr2002
- LULTRA = F use ultrasoft PP ?
- IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
- RPACOR = 1.200 partial core radius
- POMASS = 16.000; ZVAL = 6.000 mass and valenz
- RCORE = 1.520 outmost cutoff radius
- RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
- ENMAX = 400.000; ENMIN = 300.000 eV
- ICORE = 2 local potential
- LCOR = T correct aug charges
- LPAW = T paw PP
- EAUG = 605.392
- DEXC = 0.000
- RMAX = 1.553 core radius for proj-oper
- RAUG = 1.300 factor for augmentation sphere
- RDEP = 1.550 radius for radial grids
- RDEPT = 1.329 core radius for aug-charge
-
- Atomic configuration
- 4 entries
- n l j E occ.
- 1 0 0.50 -514.6923 2.0000
- 2 0 0.50 -23.9615 2.0000
- 2 1 0.50 -9.0305 4.0000
- 3 2 1.50 -9.5241 0.0000
- Description
- l E TYP RCUT TYP RCUT
- 0 -23.9615318 23 1.200
- 0 -9.5240782 23 1.200
- 1 -9.0304911 23 1.520
- 1 8.1634956 23 1.520
- 2 -9.5240782 7 1.500
- local pseudopotential read in
- partial core-charges read in
- partial kinetic energy density read in
- kinetic energy density of atom read in
- atomic valenz-charges read in
- non local Contribution for L= 0 read in
- real space projection operators read in
- non local Contribution for L= 0 read in
- real space projection operators read in
- non local Contribution for L= 1 read in
- real space projection operators read in
- non local Contribution for L= 1 read in
- real space projection operators read in
- PAW grid and wavefunctions read in
-
- number of l-projection operators is LMAX = 4
- number of lm-projection operators is LMMAX = 8
-
- PAW_PBE Hf 20Jan2003 :
- energy of atom 1 EATOM= -75.9011
- kinetic energy error for atom= 0.0007 (will be added to EATOM!!)
- PAW_PBE O 08Apr2002 :
- energy of atom 2 EATOM= -432.3788
- kinetic energy error for atom= 0.0224 (will be added to EATOM!!)
-
-
- POSCAR: Primitive Cell
- positions in direct lattice
- No initial velocities read in
-
- METAGGA = SCAN LMAXTAU = 0 LMIXTAU = F
-
- exchange correlation table for LEXCH = 8
- RHO(1)= 0.500 N(1) = 2000
- RHO(2)= 100.500 N(2) = 4000
-
-
-
---------------------------------------------------------------------------------------------------------
-
-
- ion position nearest neighbor table
- 1 0.543 0.776 0.292- 7 2.00 8 2.01 10 2.09 6 2.10 5 2.12 12 2.20 11 2.20 4 3.25
- 3 3.34 3 3.34 2 3.37 2 3.37 4 3.39 4 3.49 2 3.83 2 3.83
- 2 0.043 0.224 0.208- 8 2.00 7 2.01 9 2.09 5 2.10 6 2.12 11 2.20 12 2.20 3 3.25
- 4 3.34 4 3.34 1 3.37 1 3.37 3 3.39 3 3.49 1 3.83 1 3.83
- 3 0.957 0.776 0.792- 10 2.00 9 2.01 7 2.09 12 2.10 11 2.12 6 2.20 5 2.20 2 3.25
- 1 3.34 1 3.34 4 3.37 4 3.37 2 3.39 2 3.49 4 3.83 4 3.83
- 4 0.457 0.224 0.708- 9 2.00 10 2.01 8 2.09 11 2.10 12 2.12 5 2.20 6 2.20 1 3.25
- 2 3.34 2 3.34 3 3.37 3 3.37 1 3.39 1 3.49 3 3.83 3 3.83
- 5 0.757 0.052 0.478- 2 2.10 1 2.12 4 2.20 3 2.20
- 6 0.257 0.948 0.022- 1 2.10 2 2.12 3 2.20 4 2.20
- 7 0.832 0.569 0.154- 1 2.00 2 2.01 3 2.09
- 8 0.332 0.431 0.346- 2 2.00 1 2.01 4 2.09
- 9 0.168 0.431 0.846- 4 2.00 3 2.01 2 2.09
- 10 0.668 0.569 0.654- 3 2.00 4 2.01 1 2.09
- 11 0.743 0.052 0.978- 4 2.10 3 2.12 2 2.20 1 2.20
- 12 0.243 0.948 0.522- 3 2.10 4 2.12 1 2.20 2 2.20
-
- LATTYP: Found a simple monoclinic cell.
- ALAT = 7.7887787411
- B/A-ratio = 0.6517496159
- C/A-ratio = 1.5432771295
- COS(beta) = -0.9616437168
-
- Lattice vectors:
-
- A1 = ( 0.0000000000, -5.8632290575, -5.1271453362)
- A2 = ( -5.0763335525, 0.0000000000, 0.0000000000)
- A3 = ( 0.0000000000, 10.8719575711, 5.1270660956)
-
-
-Analysis of symmetry for initial positions (statically):
-=====================================================================
- Subroutine PRICEL returns:
- Original cell was already a primitive cell.
-
-
- Routine SETGRP: Setting up the symmetry group for a
- simple monoclinic supercell.
-
-
- Subroutine GETGRP returns: Found 4 space group operations
- (whereof 2 operations were pure point group operations)
- out of a pool of 4 trial point group operations.
-
-
-The static configuration has the point symmetry S_2 .
- The point group associated with its full space group is C_2h.
-
-
-Analysis of symmetry for dynamics (positions and initial velocities):
-=====================================================================
- Subroutine PRICEL returns:
- Original cell was already a primitive cell.
-
-
- Routine SETGRP: Setting up the symmetry group for a
- simple monoclinic supercell.
-
-
- Subroutine GETGRP returns: Found 4 space group operations
- (whereof 2 operations were pure point group operations)
- out of a pool of 4 trial point group operations.
-
-
-The dynamic configuration has the point symmetry S_2 .
- The point group associated with its full space group is C_2h.
-
-
-Analysis of constrained symmetry for selective dynamics:
-=====================================================================
- Subroutine PRICEL returns:
- Original cell was already a primitive cell.
-
-
- Routine SETGRP: Setting up the symmetry group for a
- simple monoclinic supercell.
-
-
- Subroutine GETGRP returns: Found 4 space group operations
- (whereof 2 operations were pure point group operations)
- out of a pool of 4 trial point group operations.
-
-
-The constrained configuration has the point symmetry S_2 .
- The point group associated with its full space group is C_2h.
-
-
- Subroutine INISYM returns: Found 4 space group operations
- (whereof 2 operations are pure point group operations),
- and found 1 'primitive' translations
-
-
-
- KPOINTS: Auto k-point
-
-Automatic generation of k-mesh.
-Space group operators:
- irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z
- 1 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
- 2 -1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
- 3 1.000000 180.000000 1.000000 0.000000 0.000000 -0.500000 1.000000 0.500000
- 4 -1.000000 180.000000 1.000000 0.000000 0.000000 -0.500000 1.000000 0.500000
-
- Subroutine IBZKPT returns following result:
- ===========================================
-
- Found 10 irreducible k-points:
-
- Following reciprocal coordinates:
- Coordinates Weight
- 0.000000 0.000000 0.000000 1.000000
- 0.333333 0.000000 0.000000 2.000000
- 0.000000 0.333333 -0.000000 2.000000
- 0.333333 0.333333 -0.000000 4.000000
- 0.000000 0.000000 0.333333 2.000000
- 0.333333 0.000000 0.333333 4.000000
- 0.000000 0.333333 0.333333 2.000000
- 0.333333 0.333333 0.333333 4.000000
- 0.000000 -0.333333 0.333333 2.000000
- 0.333333 -0.333333 0.333333 4.000000
-
- Following cartesian coordinates:
- Coordinates Weight
- 0.000000 0.000000 0.000000 1.000000
- 0.065664 0.000000 0.000000 2.000000
- 0.000000 0.066550 -0.011091 2.000000
- 0.065664 0.066550 -0.011091 4.000000
- 0.000000 0.000001 0.065012 2.000000
- 0.065664 0.000001 0.065012 4.000000
- 0.000000 0.066551 0.053921 2.000000
- 0.065664 0.066551 0.053921 4.000000
- 0.000000 -0.066549 0.076103 2.000000
- 0.065664 -0.066549 0.076103 4.000000
-
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
- Dimension of arrays:
- k-points NKPTS = 10 k-points in BZ NKDIM = 10 number of bands NBANDS= 40
- number of dos NEDOS = 301 number of ions NIONS = 12
- non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
- total plane-waves NPLWV = 64000
- max r-space proj IRMAX = 1 max aug-charges IRDMAX= 33160
- dimension x,y,z NGX = 40 NGY = 40 NGZ = 40
- dimension x,y,z NGXF= 80 NGYF= 80 NGZF= 80
- support grid NGXF= 80 NGYF= 80 NGZF= 80
- ions per type = 4 8
- NGX,Y,Z is equivalent to a cutoff of 13.10, 13.28, 12.79 a.u.
- NGXF,Y,Z is equivalent to a cutoff of 26.20, 26.55, 25.59 a.u.
-
- SYSTEM = HfO2_p21c
- POSCAR = Primitive Cell
-
- Startparameter for this run:
- NWRITE = 2 write-flag & timer
- PREC = accura normal or accurate (medium, high low for compatibility)
- ISTART = 0 job : 0-new 1-cont 2-samecut
- ICHARG = 2 charge: 1-file 2-atom 10-const
- ISPIN = 1 spin polarized calculation?
- LNONCOLLINEAR = F non collinear calculations
- LSORBIT = F spin-orbit coupling
- INIWAV = 1 electr: 0-lowe 1-rand 2-diag
- LASPH = F aspherical Exc in radial PAW
- METAGGA= F non-selfconsistent MetaGGA calc.
-
- Electronic Relaxation 1
- ENCUT = 500.0 eV 36.75 Ry 6.06 a.u. 9.26 9.13 9.48*2*pi/ulx,y,z
- ENINI = 500.0 initial cutoff
- ENAUG = 605.4 eV augmentation charge cutoff
- NELM = 100; NELMIN= 2; NELMDL= -5 # of ELM steps
- EDIFF = 0.1E-05 stopping-criterion for ELM
- LREAL = F real-space projection
- NLSPLINE = F spline interpolate recip. space projectors
- LCOMPAT= F compatible to vasp.4.4
- GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
- LMAXPAW = -100 max onsite density
- LMAXMIX = 2 max onsite mixed and CHGCAR
- VOSKOWN= 0 Vosko Wilk Nusair interpolation
- ROPT = 0.00000 0.00000
- Ionic relaxation
- EDIFFG = -.2E-02 stopping-criterion for IOM
- NSW = 0 number of steps for IOM
- NBLOCK = 1; KBLOCK = 1 inner block; outer block
- IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
- NFREE = 1 steps in history (QN), initial steepest desc. (CG)
- ISIF = 3 stress and relaxation
- IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
- ISYM = 1 0-nonsym 1-usesym 2-fastsym
- LCORR = T Harris-Foulkes like correction to forces
-
- POTIM = 0.5000 time-step for ionic-motion
- TEIN = 0.0 initial temperature
- TEBEG = 0.0; TEEND = 0.0 temperature during run
- SMASS = -3.00 Nose mass-parameter (am)
- estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps =****** mass= -0.589E-27a.u.
- SCALEE = 1.0000 scale energy and forces
- NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
- PSTRESS= 0.0 pullay stress
-
- Mass of Ions in am
- POMASS = 178.49 16.00
- Ionic Valenz
- ZVAL = 4.00 6.00
- Atomic Wigner-Seitz radii
- RWIGS = -1.00 -1.00
- virtual crystal weights
- VCA = 1.00 1.00
- NELECT = 64.0000 total number of electrons
- NUPDOWN= -1.0000 fix difference up-down
-
- DOS related values:
- EMIN = 10.00; EMAX =-10.00 energy-range for DOS
- EFERMI = 0.00
- ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
-
- Electronic relaxation 2 (details)
- IALGO = 38 algorithm
- LDIAG = T sub-space diagonalisation (order eigenvalues)
- LSUBROT= F optimize rotation matrix (better conditioning)
- TURBO = 0 0=normal 1=particle mesh
- IRESTART = 0 0=no restart 2=restart with 2 vectors
- NREBOOT = 0 no. of reboots
- NMIN = 0 reboot dimension
- EREF = 0.00 reference energy to select bands
- IMIX = 4 mixing-type and parameters
- AMIX = 0.40; BMIX = 1.00
- AMIX_MAG = 1.60; BMIX_MAG = 1.00
- AMIN = 0.10
- WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
-
- Intra band minimization:
- WEIMIN = 0.0000 energy-eigenvalue tresh-hold
- EBREAK = 0.62E-08 absolut break condition
- DEPER = 0.30 relativ break condition
-
- TIME = 0.40 timestep for ELM
-
- volume/ion in A,a.u. = 10.86 73.31
- Fermi-wavevector in a.u.,A,eV,Ry = 1.291460 2.440506 22.692750 1.667870
- Thomas-Fermi vector in A = 2.423229
-
- Write flags
- LWAVE = F write WAVECAR
- LDOWNSAMPLE = F k-point downsampling of WAVECAR
- LCHARG = F write CHGCAR
- LVTOT = F write LOCPOT, total local potential
- LVHAR = F write LOCPOT, Hartree potential only
- LELF = F write electronic localiz. function (ELF)
- LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
-
-
- Dipole corrections
- LMONO = F monopole corrections only (constant potential shift)
- LDIPOL = F correct potential (dipole corrections)
- IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
- EPSILON= 1.0000000 bulk dielectric constant
-
- Exchange correlation treatment:
- GGA = -- GGA type
- LEXCH = 8 internal setting for exchange type
- VOSKOWN= 0 Vosko Wilk Nusair interpolation
- LHFCALC = F Hartree Fock is set to
- LHFONE = F Hartree Fock one center treatment
- AEXX = 0.0000 exact exchange contribution
-
- Linear response parameters
- LEPSILON= F determine dielectric tensor
- LRPA = F only Hartree local field effects (RPA)
- LNABLA = F use nabla operator in PAW spheres
- LVEL = F velocity operator in full k-point grid
- LINTERFAST= F fast interpolation
- KINTER = 0 interpolate to denser k-point grid
- CSHIFT =0.1000 complex shift for real part using Kramers Kronig
- OMEGAMAX= -1.0 maximum frequency
- DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
- RTIME = -0.100 relaxation time in fs
- (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
- DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
-
- Orbital magnetization related:
- ORBITALMAG= F switch on orbital magnetization
- LCHIMAG = F perturbation theory with respect to B field
- DQ = 0.001000 dq finite difference perturbation B field
- LLRAUG = F two centre corrections for induced B field
-
-
-
---------------------------------------------------------------------------------------------------------
-
-
- Static calculation
- charge density and potential will be updated during run
- non-spin polarized calculation
- Variant of blocked Davidson
- Davidson routine will perform the subspace rotation
- perform sub-space diagonalisation
- after iterative eigenvector-optimisation
- modified Broyden-mixing scheme, WC = 100.0
- initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
- Hartree-type preconditioning will be used
- using additional bands 8
- reciprocal scheme for non local part
- use partial core corrections
- calculate Harris-corrections to forces
- (improved forces if not selfconsistent)
- use gradient corrections
- use of overlap-Matrix (Vanderbilt PP)
- Gauss-broadening in eV SIGMA = 0.05
-
-
---------------------------------------------------------------------------------------------------------
-
-
- energy-cutoff : 500.00
- volume of cell : 130.37
- direct lattice vectors reciprocal lattice vectors
- 5.076333552 0.000000000 0.000000000 0.196992571 0.000000000 0.000000000
- 0.000000000 5.008728514 -0.000079241 0.000000000 0.199650941 -0.033273721
- 0.000000000 0.854500544 5.127224577 0.000000000 0.000003086 0.195036778
-
- length of vectors
- 5.076333552 5.008728514 5.197942193 0.196992571 0.202404642 0.195036778
-
-
-
- k-points in units of 2pi/SCALE and weight: Auto k-point
- 0.00000000 0.00000000 0.00000000 0.037
- 0.06566419 0.00000000 0.00000000 0.074
- 0.00000000 0.06655031 -0.01109124 0.074
- 0.06566419 0.06655031 -0.01109124 0.148
- 0.00000000 0.00000103 0.06501226 0.074
- 0.06566419 0.00000103 0.06501226 0.148
- 0.00000000 0.06655134 0.05392102 0.074
- 0.06566419 0.06655134 0.05392102 0.148
- 0.00000000 -0.06654929 0.07610350 0.074
- 0.06566419 -0.06654929 0.07610350 0.148
-
- k-points in reciprocal lattice and weights: Auto k-point
- 0.00000000 0.00000000 0.00000000 0.037
- 0.33333333 0.00000000 0.00000000 0.074
- 0.00000000 0.33333333 -0.00000000 0.074
- 0.33333333 0.33333333 -0.00000000 0.148
- 0.00000000 0.00000000 0.33333333 0.074
- 0.33333333 0.00000000 0.33333333 0.148
- 0.00000000 0.33333333 0.33333333 0.074
- 0.33333333 0.33333333 0.33333333 0.148
- 0.00000000 -0.33333333 0.33333333 0.074
- 0.33333333 -0.33333333 0.33333333 0.148
-
- position of ions in fractional coordinates (direct lattice)
- 0.54288322 0.77577220 0.29175508
- 0.04288322 0.22422780 0.20824492
- 0.95711678 0.77577220 0.79175508
- 0.45711678 0.22422780 0.70824492
- 0.75741482 0.05184460 0.47813308
- 0.25741482 0.94815540 0.02186692
- 0.83182355 0.56876319 0.15428653
- 0.33182355 0.43123681 0.34571347
- 0.16817645 0.43123681 0.84571347
- 0.66817645 0.56876319 0.65428653
- 0.74258518 0.05184460 0.97813308
- 0.24258518 0.94815540 0.52186692
-
- position of ions in cartesian coordinates (Angst):
- 2.75585630 4.13493719 1.49583232
- 0.21768952 1.30104159 1.06770073
- 4.85864403 4.56218746 4.05944461
- 2.32047726 1.72829187 3.63131301
- 3.84489028 0.66824051 2.45149157
- 1.30672351 4.76773827 0.11204147
- 4.22261379 2.98061833 0.79101664
- 1.68444701 2.45536046 1.77251640
- 0.85371976 2.88261073 4.33612869
- 3.39188654 3.40786860 3.35462893
- 3.76961004 1.09549079 5.01510386
- 1.23144327 5.19498854 2.67565376
-
-
-
---------------------------------------------------------------------------------------------------------
-
-
- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 3295
- k-point 2 : 0.3333 0.0000 0.0000 plane waves: 3310
- k-point 3 : 0.0000 0.3333-0.0000 plane waves: 3315
- k-point 4 : 0.3333 0.3333-0.0000 plane waves: 3320
- k-point 5 : 0.0000 0.0000 0.3333 plane waves: 3314
- k-point 6 : 0.3333 0.0000 0.3333 plane waves: 3301
- k-point 7 : 0.0000 0.3333 0.3333 plane waves: 3300
- k-point 8 : 0.3333 0.3333 0.3333 plane waves: 3304
- k-point 9 : 0.0000-0.3333 0.3333 plane waves: 3317
- k-point 10 : 0.3333-0.3333 0.3333 plane waves: 3303
-
- maximum and minimum number of plane-waves per node : 432 394
-
- maximum number of plane-waves: 3320
- maximum index in each direction:
- IXMAX= 9 IYMAX= 9 IZMAX= 9
- IXMIN= -9 IYMIN= -9 IZMIN= -9
-
-
- parallel 3D FFT for wavefunctions:
- minimum data exchange during FFTs selected (reduces bandwidth)
- parallel 3D FFT for charge:
- minimum data exchange during FFTs selected (reduces bandwidth)
-
-
- total amount of memory used by VASP MPI-rank0 36732. kBytes
-=======================================================================
-
- base : 30000. kBytes
- nonl-proj : 1277. kBytes
- fftplans : 1345. kBytes
- grid : 2665. kBytes
- one-center: 31. kBytes
- wavefun : 1414. kBytes
-
- INWAV: cpu time 0.0000: real time 0.0002
- Broyden mixing: mesh for mixing (old mesh)
- NGX = 19 NGY = 19 NGZ = 19
- (NGX = 80 NGY = 80 NGZ = 80)
- gives a total of 6859 points
-
- initial charge density was supplied:
- charge density of overlapping atoms calculated
- number of electron 64.0000000 magnetization
- keeping initial charge density in first step
-
-
---------------------------------------------------------------------------------------------------------
-
-
- Maximum index for augmentation-charges 1971 (set IRDMAX)
-
-
---------------------------------------------------------------------------------------------------------
-
-
- First call to EWALD: gamma= 0.350
- Maximum number of real-space cells 3x 3x 3
- Maximum number of reciprocal cells 3x 3x 3
-
- FEWALD: cpu time 0.0013: real time 0.0013
-
-
---------------------------------------- Iteration 1( 1) ---------------------------------------
-
-
- POTLOK: cpu time 0.0474: real time 0.0950
- SETDIJ: cpu time 0.0027: real time 0.0027
- EDDAV: cpu time 0.2620: real time 0.2628
- DOS: cpu time 0.0004: real time 0.0004
- --------------------------------------------
- LOOP: cpu time 0.3125: real time 0.3608
-
- eigenvalue-minimisations : 800
- total energy-change (2. order) : 0.1347361E+03 (-0.3447604E+04)
- number of electron 64.0000000 magnetization
- augmentation part 64.0000000 magnetization
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 253.03197791
- Ewald energy TEWEN = -3136.93850755
- -Hartree energ DENC = -911.23644555
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 74.95957319
- PAW double counting = 3196.24842107 -3219.62951610
- entropy T*S EENTRO = -0.00000001
- eigenvalues EBANDS = 115.84773382
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = 134.73613045 eV
-
- energy without entropy = 134.73613046 energy(sigma->0) = 134.73613045
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 2) ---------------------------------------
-
-
- EDDAV: cpu time 0.3080: real time 0.3119
- DOS: cpu time 0.0002: real time 0.0002
- --------------------------------------------
- LOOP: cpu time 0.3082: real time 0.3121
-
- eigenvalue-minimisations : 1048
- total energy-change (2. order) :-0.4896056E+03 (-0.4729283E+03)
- number of electron 64.0000000 magnetization
- augmentation part 64.0000000 magnetization
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 253.03197791
- Ewald energy TEWEN = -3136.93850755
- -Hartree energ DENC = -911.23644555
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 74.95957319
- PAW double counting = 3196.24842107 -3219.62951610
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -373.75784929
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -354.86945266 eV
-
- energy without entropy = -354.86945266 energy(sigma->0) = -354.86945266
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 3) ---------------------------------------
-
-
- EDDAV: cpu time 0.2911: real time 0.2923
- DOS: cpu time 0.0002: real time 0.0002
- --------------------------------------------
- LOOP: cpu time 0.2913: real time 0.2925
-
- eigenvalue-minimisations : 960
- total energy-change (2. order) :-0.2662110E+02 (-0.2647159E+02)
- number of electron 64.0000000 magnetization
- augmentation part 64.0000000 magnetization
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 253.03197791
- Ewald energy TEWEN = -3136.93850755
- -Hartree energ DENC = -911.23644555
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 74.95957319
- PAW double counting = 3196.24842107 -3219.62951610
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -400.37894803
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -381.49055139 eV
-
- energy without entropy = -381.49055139 energy(sigma->0) = -381.49055139
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 4) ---------------------------------------
-
-
- EDDAV: cpu time 0.2939: real time 0.2950
- DOS: cpu time 0.0002: real time 0.0002
- --------------------------------------------
- LOOP: cpu time 0.2941: real time 0.2952
-
- eigenvalue-minimisations : 968
- total energy-change (2. order) :-0.3875163E+00 (-0.3864947E+00)
- number of electron 64.0000000 magnetization
- augmentation part 64.0000000 magnetization
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 253.03197791
- Ewald energy TEWEN = -3136.93850755
- -Hartree energ DENC = -911.23644555
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 74.95957319
- PAW double counting = 3196.24842107 -3219.62951610
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -400.76646433
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -381.87806769 eV
-
- energy without entropy = -381.87806769 energy(sigma->0) = -381.87806769
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 5) ---------------------------------------
-
-
- EDDAV: cpu time 0.2876: real time 0.2887
- DOS: cpu time 0.0002: real time 0.0002
- CHARGE: cpu time 0.1201: real time 0.1206
- MIXING: cpu time 0.0014: real time 0.0015
- --------------------------------------------
- LOOP: cpu time 0.4093: real time 0.4109
-
- eigenvalue-minimisations : 936
- total energy-change (2. order) :-0.8551608E-02 (-0.8547890E-02)
- number of electron 63.9999982 magnetization
- augmentation part 6.7138101 magnetization
-
- Broyden mixing:
- rms(total) = 0.55063E+01 rms(broyden)= 0.55062E+01
- rms(prec ) = 0.70648E+01
- weight for this iteration 100.00
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 253.03197791
- Ewald energy TEWEN = -3136.93850755
- -Hartree energ DENC = -911.23644555
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 74.95957319
- PAW double counting = 3196.24842107 -3219.62951610
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -400.77501594
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -381.88661930 eV
-
- energy without entropy = -381.88661930 energy(sigma->0) = -381.88661930
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 6) ---------------------------------------
-
-
- POTLOK: cpu time 0.0444: real time 0.0448
- SETDIJ: cpu time 0.0194: real time 0.0194
- EDDAV: cpu time 0.2810: real time 0.2816
- DOS: cpu time 0.0002: real time 0.0002
- CHARGE: cpu time 0.1150: real time 0.1154
- MIXING: cpu time 0.0013: real time 0.0013
- --------------------------------------------
- LOOP: cpu time 0.4613: real time 0.4629
-
- eigenvalue-minimisations : 920
- total energy-change (2. order) : 0.3527122E+02 (-0.7129751E+01)
- number of electron 63.9999985 magnetization
- augmentation part 5.8528880 magnetization
-
- Broyden mixing:
- rms(total) = 0.27643E+01 rms(broyden)= 0.27642E+01
- rms(prec ) = 0.29203E+01
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.5689
- 1.5689
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 253.03197791
- Ewald energy TEWEN = -3136.93850755
- -Hartree energ DENC = -1074.36417035
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 98.66411157
- PAW double counting = 4592.09488400 -4617.84006332
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -223.71652597
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -346.61540004 eV
-
- energy without entropy = -346.61540004 energy(sigma->0) = -346.61540004
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 7) ---------------------------------------
-
-
- POTLOK: cpu time 0.0443: real time 0.0448
- SETDIJ: cpu time 0.0197: real time 0.0197
- EDDAV: cpu time 0.3203: real time 0.3212
- DOS: cpu time 0.0002: real time 0.0002
- CHARGE: cpu time 0.1151: real time 0.1155
- MIXING: cpu time 0.0011: real time 0.0011
- --------------------------------------------
- LOOP: cpu time 0.5008: real time 0.5025
-
- eigenvalue-minimisations : 1120
- total energy-change (2. order) :-0.1191078E+01 (-0.3517682E+00)
- number of electron 63.9999986 magnetization
- augmentation part 5.7499177 magnetization
-
- Broyden mixing:
- rms(total) = 0.12364E+01 rms(broyden)= 0.12363E+01
- rms(prec ) = 0.13184E+01
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.7224
- 1.1418 2.3029
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 253.03197791
- Ewald energy TEWEN = -3136.93850755
- -Hartree energ DENC = -1094.57633831
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 97.62779411
- PAW double counting = 5978.70709237 -6005.15735108
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -202.95403886
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -347.80647774 eV
-
- energy without entropy = -347.80647774 energy(sigma->0) = -347.80647774
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 8) ---------------------------------------
-
-
- POTLOK: cpu time 0.0445: real time 0.0449
- SETDIJ: cpu time 0.0194: real time 0.0194
- EDDAV: cpu time 0.2905: real time 0.2913
- DOS: cpu time 0.0002: real time 0.0002
- CHARGE: cpu time 0.1148: real time 0.1151
- MIXING: cpu time 0.0015: real time 0.0015
- --------------------------------------------
- LOOP: cpu time 0.4708: real time 0.4724
-
- eigenvalue-minimisations : 952
- total energy-change (2. order) : 0.2612804E-01 (-0.8815624E-01)
- number of electron 63.9999985 magnetization
- augmentation part 5.8651847 magnetization
-
- Broyden mixing:
- rms(total) = 0.13835E+00 rms(broyden)= 0.13829E+00
- rms(prec ) = 0.24999E+00
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.4799
- 2.3886 1.0256 1.0256
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 253.03197791
- Ewald energy TEWEN = -3136.93850755
- -Hartree energ DENC = -1085.89286329
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 98.47951326
- PAW double counting = 7411.80931615 -7438.96417831
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -211.75850155
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -347.78034970 eV
-
- energy without entropy = -347.78034970 energy(sigma->0) = -347.78034970
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 9) ---------------------------------------
-
-
- POTLOK: cpu time 0.0465: real time 0.0469
- SETDIJ: cpu time 0.0172: real time 0.0173
- EDDAV: cpu time 0.2904: real time 0.2918
- DOS: cpu time 0.0002: real time 0.0002
- CHARGE: cpu time 0.1147: real time 0.1150
- MIXING: cpu time 0.0012: real time 0.0012
- --------------------------------------------
- LOOP: cpu time 0.4702: real time 0.4724
-
- eigenvalue-minimisations : 960
- total energy-change (2. order) : 0.3611964E-01 (-0.1708562E-01)
- number of electron 63.9999986 magnetization
- augmentation part 5.8208452 magnetization
-
- Broyden mixing:
- rms(total) = 0.36594E-01 rms(broyden)= 0.36566E-01
- rms(prec ) = 0.55810E-01
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.6388
- 2.2692 2.2692 1.0085 1.0085
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 253.03197791
- Ewald energy TEWEN = -3136.93850755
- -Hartree energ DENC = -1093.13313664
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 99.67125441
- PAW double counting = 7494.38979686 -7521.68740757
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -205.53110115
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -347.74423006 eV
-
- energy without entropy = -347.74423006 energy(sigma->0) = -347.74423006
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 10) ---------------------------------------
-
-
- POTLOK: cpu time 0.0443: real time 0.0449
- SETDIJ: cpu time 0.0194: real time 0.0194
- EDDAV: cpu time 0.2936: real time 0.2943
- DOS: cpu time 0.0002: real time 0.0002
- CHARGE: cpu time 0.1147: real time 0.1150
- MIXING: cpu time 0.0014: real time 0.0014
- --------------------------------------------
- LOOP: cpu time 0.4736: real time 0.4752
-
- eigenvalue-minimisations : 968
- total energy-change (2. order) :-0.2014599E-02 (-0.3085576E-02)
- number of electron 63.9999986 magnetization
- augmentation part 5.8191816 magnetization
-
- Broyden mixing:
- rms(total) = 0.26879E-01 rms(broyden)= 0.26868E-01
- rms(prec ) = 0.47856E-01
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.4861
- 2.4576 2.1852 1.1232 0.8324 0.8324
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 253.03197791
- Ewald energy TEWEN = -3136.93850755
- -Hartree energ DENC = -1093.61055901
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 99.62272334
- PAW double counting = 7510.27577836 -7537.67220010
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -204.90835128
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -347.74624466 eV
-
- energy without entropy = -347.74624466 energy(sigma->0) = -347.74624466
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 11) ---------------------------------------
-
-
- POTLOK: cpu time 0.0446: real time 0.0451
- SETDIJ: cpu time 0.0196: real time 0.0196
- EDDAV: cpu time 0.2909: real time 0.2916
- DOS: cpu time 0.0002: real time 0.0002
- CHARGE: cpu time 0.1147: real time 0.1150
- MIXING: cpu time 0.0013: real time 0.0013
- --------------------------------------------
- LOOP: cpu time 0.4713: real time 0.4728
-
- eigenvalue-minimisations : 960
- total energy-change (2. order) :-0.1886608E-03 (-0.7239393E-03)
- number of electron 63.9999986 magnetization
- augmentation part 5.8104800 magnetization
-
- Broyden mixing:
- rms(total) = 0.28358E-01 rms(broyden)= 0.28354E-01
- rms(prec ) = 0.46918E-01
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.5022
- 2.5187 2.5187 0.9738 0.9738 1.0140 1.0140
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 253.03197791
- Ewald energy TEWEN = -3136.93850755
- -Hartree energ DENC = -1094.89614944
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 99.71034681
- PAW double counting = 7522.51422021 -7549.94397837
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -203.67723657
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -347.74643332 eV
-
- energy without entropy = -347.74643332 energy(sigma->0) = -347.74643332
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 12) ---------------------------------------
-
-
- POTLOK: cpu time 0.0448: real time 0.0452
- SETDIJ: cpu time 0.0192: real time 0.0192
- EDDAV: cpu time 0.2907: real time 0.2917
- DOS: cpu time 0.0002: real time 0.0002
- CHARGE: cpu time 0.1147: real time 0.1149
- MIXING: cpu time 0.0013: real time 0.0013
- --------------------------------------------
- LOOP: cpu time 0.4708: real time 0.4726
-
- eigenvalue-minimisations : 960
- total energy-change (2. order) : 0.1184635E-02 (-0.7546134E-03)
- number of electron 63.9999986 magnetization
- augmentation part 5.8181238 magnetization
-
- Broyden mixing:
- rms(total) = 0.34903E-02 rms(broyden)= 0.34663E-02
- rms(prec ) = 0.54442E-02
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.4787
- 2.8989 2.3871 1.1617 0.9552 0.9552 0.9962 0.9962
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 253.03197791
- Ewald energy TEWEN = -3136.93850755
- -Hartree energ DENC = -1093.92402190
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 99.61032311
- PAW double counting = 7517.34366096 -7544.78103454
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -204.54054034
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -347.74524869 eV
-
- energy without entropy = -347.74524869 energy(sigma->0) = -347.74524869
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 13) ---------------------------------------
-
-
- POTLOK: cpu time 0.0447: real time 0.0451
- SETDIJ: cpu time 0.0193: real time 0.0194
- EDDAV: cpu time 0.2910: real time 0.2917
- DOS: cpu time 0.0002: real time 0.0002
- CHARGE: cpu time 0.1149: real time 0.1152
- MIXING: cpu time 0.0012: real time 0.0012
- --------------------------------------------
- LOOP: cpu time 0.4713: real time 0.4728
-
- eigenvalue-minimisations : 960
- total energy-change (2. order) : 0.7080288E-05 (-0.4260222E-04)
- number of electron 63.9999986 magnetization
- augmentation part 5.8168922 magnetization
-
- Broyden mixing:
- rms(total) = 0.31029E-02 rms(broyden)= 0.31027E-02
- rms(prec ) = 0.55461E-02
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.4851
- 2.7464 2.4674 1.5777 1.0474 1.0474 0.9202 1.0372 1.0372
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 253.03197791
- Ewald energy TEWEN = -3136.93850755
- -Hartree energ DENC = -1094.01346706
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 99.66411947
- PAW double counting = 7521.22931982 -7548.67542214
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -204.49615572
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -347.74524161 eV
-
- energy without entropy = -347.74524161 energy(sigma->0) = -347.74524161
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 14) ---------------------------------------
-
-
- POTLOK: cpu time 0.0447: real time 0.0451
- SETDIJ: cpu time 0.0192: real time 0.0192
- EDDAV: cpu time 0.2873: real time 0.2916
- DOS: cpu time 0.0002: real time 0.0002
- CHARGE: cpu time 0.1146: real time 0.1151
- MIXING: cpu time 0.0016: real time 0.0016
- --------------------------------------------
- LOOP: cpu time 0.4676: real time 0.4729
-
- eigenvalue-minimisations : 960
- total energy-change (2. order) : 0.3355889E-04 (-0.1362051E-04)
- number of electron 63.9999986 magnetization
- augmentation part 5.8178858 magnetization
-
- Broyden mixing:
- rms(total) = 0.85398E-03 rms(broyden)= 0.85253E-03
- rms(prec ) = 0.11917E-02
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.5377
- 2.9858 2.4680 2.4680 1.0205 1.0205 0.9956 0.9956 0.9428 0.9428
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 253.03197791
- Ewald energy TEWEN = -3136.93850755
- -Hartree energ DENC = -1093.83436245
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 99.64334884
- PAW double counting = 7520.06477891 -7547.50741962
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -204.65791776
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -347.74520805 eV
-
- energy without entropy = -347.74520805 energy(sigma->0) = -347.74520805
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 15) ---------------------------------------
-
-
- POTLOK: cpu time 0.0446: real time 0.0451
- SETDIJ: cpu time 0.0193: real time 0.0193
- EDDAV: cpu time 0.2590: real time 0.2597
- DOS: cpu time 0.0002: real time 0.0002
- CHARGE: cpu time 0.1149: real time 0.1152
- MIXING: cpu time 0.0013: real time 0.0013
- --------------------------------------------
- LOOP: cpu time 0.4393: real time 0.4408
-
- eigenvalue-minimisations : 792
- total energy-change (2. order) : 0.1149958E-05 (-0.3093154E-06)
- number of electron 63.9999986 magnetization
- augmentation part 5.8178242 magnetization
-
- Broyden mixing:
- rms(total) = 0.53391E-03 rms(broyden)= 0.53388E-03
- rms(prec ) = 0.91812E-03
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.4966
- 2.7878 2.4875 2.4875 1.0432 1.0432 1.1091 1.1091 1.0371 0.9306 0.9306
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 253.03197791
- Ewald energy TEWEN = -3136.93850755
- -Hartree energ DENC = -1093.83918916
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 99.65025768
- PAW double counting = 7521.06582593 -7548.50835915
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -204.66010623
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -347.74520690 eV
-
- energy without entropy = -347.74520690 energy(sigma->0) = -347.74520690
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 16) ---------------------------------------
-
-
- POTLOK: cpu time 0.0444: real time 0.0449
- SETDIJ: cpu time 0.0196: real time 0.0197
- EDDAV: cpu time 0.2620: real time 0.2628
- DOS: cpu time 0.0002: real time 0.0002
- CHARGE: cpu time 0.1156: real time 0.1159
- MIXING: cpu time 0.0013: real time 0.0013
- --------------------------------------------
- LOOP: cpu time 0.4433: real time 0.4448
-
- eigenvalue-minimisations : 816
- total energy-change (2. order) : 0.1060075E-05 (-0.3320931E-06)
- number of electron 63.9999986 magnetization
- augmentation part 5.8178455 magnetization
-
- Broyden mixing:
- rms(total) = 0.14504E-03 rms(broyden)= 0.14470E-03
- rms(prec ) = 0.18574E-03
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.4241
- 2.7680 2.5063 2.5063 1.0464 1.0464 1.1778 1.1778 1.0977 0.9072 0.9072
- 0.5241
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 253.03197791
- Ewald energy TEWEN = -3136.93850755
- -Hartree energ DENC = -1093.83572622
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 99.64932662
- PAW double counting = 7520.88152564 -7548.32335033
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -204.66334557
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -347.74520584 eV
-
- energy without entropy = -347.74520584 energy(sigma->0) = -347.74520584
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 17) ---------------------------------------
-
-
- POTLOK: cpu time 0.0445: real time 0.0449
- SETDIJ: cpu time 0.0195: real time 0.0196
- EDDAV: cpu time 0.2322: real time 0.2329
- DOS: cpu time 0.0002: real time 0.0002
- --------------------------------------------
- LOOP: cpu time 0.2964: real time 0.2976
-
- eigenvalue-minimisations : 640
- total energy-change (2. order) : 0.1229273E-06 (-0.6578336E-07)
- number of electron 63.9999986 magnetization
- augmentation part 5.8178455 magnetization
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 253.03197791
- Ewald energy TEWEN = -3136.93850755
- -Hartree energ DENC = -1093.83362258
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 99.64926583
- PAW double counting = 7520.77356571 -7548.21512107
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -204.66565763
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -347.74520571 eV
-
- energy without entropy = -347.74520571 energy(sigma->0) = -347.74520571
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
- average (electrostatic) potential at core
- the test charge radii are 1.2481 0.7215
- (the norm of the test charge is 1.0000)
- 1 -39.5418 2 -39.5418 3 -39.5418 4 -39.5418 5 -73.9615
- 6 -73.9615 7 -73.6711 8 -73.6711 9 -73.6711 10 -73.6711
- 11 -73.9615 12 -73.9615
-
-
-
- E-fermi : 3.5492 XC(G=0): -12.2107 alpha+bet :-13.0169
-
-
- k-point 1 : 0.0000 0.0000 0.0000
- band No. band energies occupation
- 1 -16.1100 2.00000
- 2 -14.7058 2.00000
- 3 -14.5883 2.00000
- 4 -14.4904 2.00000
- 5 -14.1397 2.00000
- 6 -14.0027 2.00000
- 7 -14.0019 2.00000
- 8 -13.9087 2.00000
- 9 -2.5053 2.00000
- 10 -2.4322 2.00000
- 11 -1.7955 2.00000
- 12 -1.6976 2.00000
- 13 -1.5505 2.00000
- 14 -1.2011 2.00000
- 15 -0.3568 2.00000
- 16 -0.1064 2.00000
- 17 0.1856 2.00000
- 18 0.3121 2.00000
- 19 0.3800 2.00000
- 20 0.5308 2.00000
- 21 1.1529 2.00000
- 22 1.2621 2.00000
- 23 1.3155 2.00000
- 24 1.3559 2.00000
- 25 1.5785 2.00000
- 26 2.1152 2.00000
- 27 2.1321 2.00000
- 28 2.2950 2.00000
- 29 2.7077 2.00000
- 30 2.7753 2.00000
- 31 3.1479 2.00000
- 32 3.2923 2.00000
- 33 8.5478 0.00000
- 34 9.2240 0.00000
- 35 9.2674 0.00000
- 36 9.7108 0.00000
- 37 9.9038 0.00000
- 38 10.1124 0.00000
- 39 10.5143 0.00000
- 40 10.5527 0.00000
-
- k-point 2 : 0.3333 0.0000 0.0000
- band No. band energies occupation
- 1 -15.7029 2.00000
- 2 -14.8631 2.00000
- 3 -14.5191 2.00000
- 4 -14.4731 2.00000
- 5 -14.3402 2.00000
- 6 -14.1119 2.00000
- 7 -14.0402 2.00000
- 8 -14.0021 2.00000
- 9 -2.2131 2.00000
- 10 -2.1127 2.00000
- 11 -1.7059 2.00000
- 12 -1.3991 2.00000
- 13 -1.1731 2.00000
- 14 -0.9761 2.00000
- 15 -0.7240 2.00000
- 16 -0.5800 2.00000
- 17 -0.4448 2.00000
- 18 0.2394 2.00000
- 19 0.5875 2.00000
- 20 0.6538 2.00000
- 21 0.9099 2.00000
- 22 1.1893 2.00000
- 23 1.5896 2.00000
- 24 1.6052 2.00000
- 25 1.7202 2.00000
- 26 1.7795 2.00000
- 27 2.1830 2.00000
- 28 2.3105 2.00000
- 29 2.3429 2.00000
- 30 2.5381 2.00000
- 31 2.9226 2.00000
- 32 3.0164 2.00000
- 33 9.1672 0.00000
- 34 9.2202 0.00000
- 35 9.3771 0.00000
- 36 9.6473 0.00000
- 37 9.8662 0.00000
- 38 10.1909 0.00000
- 39 10.5203 0.00000
- 40 10.5763 0.00000
-
- k-point 3 : 0.0000 0.3333 -0.0000
- band No. band energies occupation
- 1 -15.7405 2.00000
- 2 -14.6099 2.00000
- 3 -14.5991 2.00000
- 4 -14.5445 2.00000
- 5 -14.4771 2.00000
- 6 -14.0766 2.00000
- 7 -14.0228 2.00000
- 8 -13.9351 2.00000
- 9 -2.5116 2.00000
- 10 -2.0708 2.00000
- 11 -1.5842 2.00000
- 12 -1.5211 2.00000
- 13 -1.4849 2.00000
- 14 -1.2035 2.00000
- 15 -0.5363 2.00000
- 16 -0.4591 2.00000
- 17 -0.0364 2.00000
- 18 0.0824 2.00000
- 19 0.5291 2.00000
- 20 0.7542 2.00000
- 21 0.8292 2.00000
- 22 1.1529 2.00000
- 23 1.4482 2.00000
- 24 1.7691 2.00000
- 25 1.8719 2.00000
- 26 1.9066 2.00000
- 27 1.9266 2.00000
- 28 2.4201 2.00000
- 29 2.6047 2.00000
- 30 2.6878 2.00000
- 31 2.7814 2.00000
- 32 3.2288 2.00000
- 33 8.2477 0.00000
- 34 9.0763 0.00000
- 35 9.3303 0.00000
- 36 9.3360 0.00000
- 37 10.0388 0.00000
- 38 10.3036 0.00000
- 39 10.3163 0.00000
- 40 10.6674 0.00000
-
- k-point 4 : 0.3333 0.3333 -0.0000
- band No. band energies occupation
- 1 -15.4623 2.00000
- 2 -14.8756 2.00000
- 3 -14.5319 2.00000
- 4 -14.5127 2.00000
- 5 -14.4054 2.00000
- 6 -14.2397 2.00000
- 7 -14.0687 2.00000
- 8 -13.9855 2.00000
- 9 -2.1593 2.00000
- 10 -1.6150 2.00000
- 11 -1.4877 2.00000
- 12 -1.2424 2.00000
- 13 -1.1976 2.00000
- 14 -0.9198 2.00000
- 15 -0.7964 2.00000
- 16 -0.5402 2.00000
- 17 -0.1975 2.00000
- 18 0.0891 2.00000
- 19 0.3685 2.00000
- 20 0.7075 2.00000
- 21 0.8764 2.00000
- 22 1.0599 2.00000
- 23 1.2282 2.00000
- 24 1.4861 2.00000
- 25 1.6465 2.00000
- 26 1.8955 2.00000
- 27 2.0476 2.00000
- 28 2.2448 2.00000
- 29 2.3223 2.00000
- 30 2.5325 2.00000
- 31 2.6393 2.00000
- 32 2.7828 2.00000
- 33 8.6105 0.00000
- 34 8.9286 0.00000
- 35 9.3542 0.00000
- 36 9.6769 0.00000
- 37 10.0406 0.00000
- 38 10.2903 0.00000
- 39 10.5512 0.00000
- 40 10.6015 0.00000
-
- k-point 5 : 0.0000 0.0000 0.3333
- band No. band energies occupation
- 1 -15.7261 2.00000
- 2 -14.9106 2.00000
- 3 -14.5795 2.00000
- 4 -14.4778 2.00000
- 5 -14.1741 2.00000
- 6 -14.1263 2.00000
- 7 -14.0922 2.00000
- 8 -13.9714 2.00000
- 9 -2.1520 2.00000
- 10 -1.8554 2.00000
- 11 -1.5548 2.00000
- 12 -1.3780 2.00000
- 13 -0.9156 2.00000
- 14 -0.8103 2.00000
- 15 -0.8014 2.00000
- 16 -0.5204 2.00000
- 17 -0.4076 2.00000
- 18 0.3206 2.00000
- 19 0.4392 2.00000
- 20 0.5681 2.00000
- 21 0.7954 2.00000
- 22 0.8731 2.00000
- 23 1.2030 2.00000
- 24 1.3300 2.00000
- 25 1.6838 2.00000
- 26 1.7676 2.00000
- 27 1.8964 2.00000
- 28 2.2850 2.00000
- 29 2.6009 2.00000
- 30 2.6858 2.00000
- 31 2.7446 2.00000
- 32 2.9521 2.00000
- 33 8.6877 0.00000
- 34 8.9257 0.00000
- 35 9.2714 0.00000
- 36 9.5934 0.00000
- 37 10.2157 0.00000
- 38 10.3537 0.00000
- 39 10.8304 0.00000
- 40 10.9107 0.00000
-
- k-point 6 : 0.3333 0.0000 0.3333
- band No. band energies occupation
- 1 -15.4244 2.00000
- 2 -14.8448 2.00000
- 3 -14.7765 2.00000
- 4 -14.6175 2.00000
- 5 -14.2112 2.00000
- 6 -14.1263 2.00000
- 7 -14.0653 2.00000
- 8 -14.0362 2.00000
- 9 -1.7297 2.00000
- 10 -1.5906 2.00000
- 11 -1.5049 2.00000
- 12 -1.3248 2.00000
- 13 -1.0689 2.00000
- 14 -0.8750 2.00000
- 15 -0.7196 2.00000
- 16 -0.4852 2.00000
- 17 -0.2605 2.00000
- 18 0.0493 2.00000
- 19 0.2693 2.00000
- 20 0.5264 2.00000
- 21 0.8050 2.00000
- 22 0.9952 2.00000
- 23 1.2077 2.00000
- 24 1.3046 2.00000
- 25 1.4388 2.00000
- 26 1.6816 2.00000
- 27 2.0473 2.00000
- 28 2.2016 2.00000
- 29 2.4269 2.00000
- 30 2.5429 2.00000
- 31 2.6801 2.00000
- 32 2.8134 2.00000
- 33 8.9276 0.00000
- 34 9.0785 0.00000
- 35 9.3720 0.00000
- 36 9.4399 0.00000
- 37 9.9718 0.00000
- 38 10.2192 0.00000
- 39 10.7146 0.00000
- 40 10.8254 0.00000
-
- k-point 7 : 0.0000 0.3333 0.3333
- band No. band energies occupation
- 1 -15.5557 2.00000
- 2 -14.8171 2.00000
- 3 -14.6068 2.00000
- 4 -14.4988 2.00000
- 5 -14.2898 2.00000
- 6 -14.1668 2.00000
- 7 -14.0935 2.00000
- 8 -14.0377 2.00000
- 9 -1.9747 2.00000
- 10 -1.8400 2.00000
- 11 -1.7293 2.00000
- 12 -1.3556 2.00000
- 13 -1.2956 2.00000
- 14 -0.9392 2.00000
- 15 -0.7795 2.00000
- 16 -0.6952 2.00000
- 17 -0.1456 2.00000
- 18 0.4375 2.00000
- 19 0.5218 2.00000
- 20 0.6243 2.00000
- 21 0.7577 2.00000
- 22 1.1131 2.00000
- 23 1.2342 2.00000
- 24 1.5845 2.00000
- 25 1.8672 2.00000
- 26 1.9360 2.00000
- 27 1.9970 2.00000
- 28 2.1554 2.00000
- 29 2.2230 2.00000
- 30 2.6105 2.00000
- 31 2.6163 2.00000
- 32 3.0052 2.00000
- 33 8.5167 0.00000
- 34 8.7101 0.00000
- 35 9.4341 0.00000
- 36 9.5358 0.00000
- 37 10.0685 0.00000
- 38 10.0815 0.00000
- 39 10.3783 0.00000
- 40 10.4411 0.00000
-
- k-point 8 : 0.3333 0.3333 0.3333
- band No. band energies occupation
- 1 -15.4184 2.00000
- 2 -15.0011 2.00000
- 3 -14.7572 2.00000
- 4 -14.6127 2.00000
- 5 -14.2214 2.00000
- 6 -14.1453 2.00000
- 7 -13.9677 2.00000
- 8 -13.9431 2.00000
- 9 -1.8216 2.00000
- 10 -1.5586 2.00000
- 11 -1.4553 2.00000
- 12 -1.2095 2.00000
- 13 -1.0825 2.00000
- 14 -0.9237 2.00000
- 15 -0.7869 2.00000
- 16 -0.3835 2.00000
- 17 -0.2936 2.00000
- 18 0.1004 2.00000
- 19 0.3073 2.00000
- 20 0.7117 2.00000
- 21 0.8072 2.00000
- 22 0.9929 2.00000
- 23 1.2690 2.00000
- 24 1.4628 2.00000
- 25 1.6088 2.00000
- 26 1.7936 2.00000
- 27 1.9228 2.00000
- 28 2.0459 2.00000
- 29 2.2381 2.00000
- 30 2.3486 2.00000
- 31 2.6041 2.00000
- 32 2.7181 2.00000
- 33 8.6363 0.00000
- 34 8.7514 0.00000
- 35 9.3771 0.00000
- 36 9.5889 0.00000
- 37 9.7858 0.00000
- 38 10.0180 0.00000
- 39 10.4185 0.00000
- 40 10.6196 0.00000
-
- k-point 9 : 0.0000 -0.3333 0.3333
- band No. band energies occupation
- 1 -15.3346 2.00000
- 2 -14.9096 2.00000
- 3 -14.6128 2.00000
- 4 -14.4760 2.00000
- 5 -14.4478 2.00000
- 6 -14.2267 2.00000
- 7 -14.0519 2.00000
- 8 -14.0350 2.00000
- 9 -1.9745 2.00000
- 10 -1.7677 2.00000
- 11 -1.4936 2.00000
- 12 -1.2176 2.00000
- 13 -1.1842 2.00000
- 14 -1.0808 2.00000
- 15 -0.5841 2.00000
- 16 -0.3946 2.00000
- 17 -0.1743 2.00000
- 18 -0.0785 2.00000
- 19 0.0813 2.00000
- 20 0.6070 2.00000
- 21 0.7036 2.00000
- 22 1.2850 2.00000
- 23 1.3113 2.00000
- 24 1.4837 2.00000
- 25 1.7370 2.00000
- 26 1.7665 2.00000
- 27 1.9814 2.00000
- 28 2.0763 2.00000
- 29 2.2421 2.00000
- 30 2.5034 2.00000
- 31 2.8639 2.00000
- 32 3.0885 2.00000
- 33 8.2573 0.00000
- 34 8.6972 0.00000
- 35 9.4443 0.00000
- 36 9.6802 0.00000
- 37 9.8665 0.00000
- 38 10.1771 0.00000
- 39 10.5058 0.00000
- 40 10.8574 0.00000
-
- k-point 10 : 0.3333 -0.3333 0.3333
- band No. band energies occupation
- 1 -15.1804 2.00000
- 2 -14.9807 2.00000
- 3 -14.8896 2.00000
- 4 -14.6745 2.00000
- 5 -14.1493 2.00000
- 6 -14.1140 2.00000
- 7 -14.0921 2.00000
- 8 -14.0151 2.00000
- 9 -1.7859 2.00000
- 10 -1.4342 2.00000
- 11 -1.2706 2.00000
- 12 -1.1516 2.00000
- 13 -1.0806 2.00000
- 14 -0.8505 2.00000
- 15 -0.7564 2.00000
- 16 -0.5642 2.00000
- 17 -0.1491 2.00000
- 18 0.1188 2.00000
- 19 0.3785 2.00000
- 20 0.5196 2.00000
- 21 0.8055 2.00000
- 22 0.9642 2.00000
- 23 1.1468 2.00000
- 24 1.3606 2.00000
- 25 1.5500 2.00000
- 26 1.6287 2.00000
- 27 1.8529 2.00000
- 28 1.9895 2.00000
- 29 2.1007 2.00000
- 30 2.5124 2.00000
- 31 2.5289 2.00000
- 32 2.8177 2.00000
- 33 8.4063 0.00000
- 34 8.8899 0.00000
- 35 9.2945 0.00000
- 36 9.5891 0.00000
- 37 9.8642 0.00000
- 38 10.1184 0.00000
- 39 10.5185 0.00000
- 40 10.7029 0.00000
-
-
---------------------------------------------------------------------------------------------------------
-
-
- soft charge-density along one line, spin component 1
- 0 1 2 3 4 5 6 7 8 9
- total charge-density along one line
-
- pseudopotential strength for first ion, spin component: 1
- -5.619 0.003 0.002 -0.006 0.005 -7.026 0.004 0.003
- 0.003 -5.619 0.002 0.003 0.003 0.004 -7.026 0.003
- 0.002 0.002 -5.620 -0.003 -0.002 0.003 0.003 -7.026
- -0.006 0.003 -0.003 -5.620 0.000 -0.008 0.003 -0.005
- 0.005 0.003 -0.002 0.000 -5.606 0.007 0.004 -0.003
- -7.026 0.004 0.003 -0.008 0.007 -8.765 0.005 0.004
- 0.004 -7.026 0.003 0.003 0.004 0.005 -8.765 0.004
- 0.003 0.003 -7.026 -0.005 -0.003 0.004 0.004 -8.765
- -0.008 0.003 -0.005 -7.026 0.000 -0.010 0.005 -0.006
- 0.007 0.004 -0.003 0.000 -7.008 0.009 0.006 -0.004
- -0.000 0.004 0.003 -0.001 -0.002 -0.000 0.006 0.004
- -0.001 0.007 0.006 -0.002 -0.004 -0.001 0.009 0.007
- -0.025 -0.039 -0.068 -0.020 -0.072 -0.032 -0.048 -0.085
- -0.020 0.036 -0.050 -0.029 0.020 -0.025 0.046 -0.062
- 0.082 -0.020 0.000 0.001 -0.004 0.102 -0.025 0.000
- 0.035 0.054 0.095 0.027 0.102 0.043 0.067 0.117
- 0.027 -0.052 0.070 0.039 -0.027 0.033 -0.067 0.087
- -0.115 0.027 -0.000 0.001 0.004 -0.143 0.033 -0.000
- total augmentation occupancy for first ion, spin component: 1
- 13.706 -1.394 -1.389 1.027 -3.403 -8.919 0.931 0.913 -0.687 2.275 0.035 -0.052 0.106 0.321 -0.359 0.001
- -1.394 9.380 -2.755 -1.590 0.200 0.932 -6.040 1.814 1.071 -0.159 -0.132 0.007 0.295 0.163 0.352 0.005
- -1.389 -2.755 8.095 1.992 0.739 0.914 1.812 -5.156 -1.331 -0.495 0.039 -0.171 0.455 0.293 0.114 0.007
- 1.027 -1.590 1.992 11.087 0.206 -0.684 1.069 -1.328 -7.162 -0.126 0.044 -0.028 0.341 0.258 -0.319 0.002
- -3.403 0.200 0.739 0.206 5.852 2.276 -0.158 -0.499 -0.130 -3.690 0.111 -0.074 0.263 -0.301 0.013 0.008
- -8.919 0.932 0.914 -0.684 2.276 5.847 -0.627 -0.607 0.462 -1.533 -0.018 0.032 -0.063 -0.213 0.221 -0.000
- 0.931 -6.040 1.812 1.069 -0.158 -0.627 3.916 -1.204 -0.724 0.121 0.088 -0.003 -0.190 -0.111 -0.230 -0.004
- 0.913 1.814 -5.156 -1.328 -0.499 -0.607 -1.204 3.308 0.895 0.336 -0.015 0.104 -0.288 -0.182 -0.075 -0.005
- -0.687 1.071 -1.331 -7.162 -0.130 0.462 -0.724 0.895 4.660 0.080 -0.032 0.023 -0.224 -0.169 0.210 -0.002
- 2.275 -0.159 -0.495 -0.126 -3.690 -1.533 0.121 0.336 0.080 2.338 -0.063 0.042 -0.163 0.199 -0.012 -0.006
- 0.035 -0.132 0.039 0.044 0.111 -0.018 0.088 -0.015 -0.032 -0.063 0.767 -0.642 0.170 -0.064 -0.035 -0.004
- -0.052 0.007 -0.171 -0.028 -0.074 0.032 -0.003 0.104 0.023 0.042 -0.642 0.893 -0.153 0.051 0.040 0.004
- 0.106 0.295 0.455 0.341 0.263 -0.063 -0.190 -0.288 -0.224 -0.163 0.170 -0.153 0.493 -0.020 -0.001 -0.000
- 0.321 0.163 0.293 0.258 -0.301 -0.213 -0.111 -0.182 -0.169 0.199 -0.064 0.051 -0.020 0.455 0.002 0.000
- -0.359 0.352 0.114 -0.319 0.013 0.221 -0.230 -0.075 0.210 -0.012 -0.035 0.040 -0.001 0.002 0.497 0.000
- 0.001 0.005 0.007 0.002 0.008 -0.000 -0.004 -0.005 -0.002 -0.006 -0.004 0.004 -0.000 0.000 0.000 0.000
- 0.002 0.005 0.007 0.008 -0.005 -0.002 -0.003 -0.005 -0.005 0.003 0.000 0.001 0.000 0.002 -0.000 -0.000
- -0.003 -0.001 0.003 -0.003 -0.004 0.002 -0.000 -0.002 0.002 0.003 0.002 -0.003 -0.000 -0.000 -0.001 -0.000
-
-
------------------------- aborting loop because EDIFF is reached ----------------------------------------
-
-
- CHARGE: cpu time 0.0427: real time 0.0429
- FORLOC: cpu time 0.0026: real time 0.0026
- FORNL : cpu time 0.0586: real time 0.0588
- STRESS: cpu time 0.9192: real time 0.9216
- FORCOR: cpu time 0.0480: real time 0.0481
- FORHAR: cpu time 0.0051: real time 0.0051
- MIXING: cpu time 0.0046: real time 0.0046
- OFIELD: cpu time 0.0001: real time 0.0001
-
- FORCE on cell =-STRESS in cart. coord. units (eV):
- Direction XX YY ZZ XY YZ ZX
- --------------------------------------------------------------------------------------
- Alpha Z 253.03198 253.03198 253.03198
- Ewald -1058.47311 -1037.30247 -1041.16735 -0.00000 -84.49605 -0.00000
- Hartree 349.18599 369.44213 375.21616 -0.00000 -27.10074 -0.00000
- E(xc) -331.24926 -331.26986 -329.44535 0.00052 0.89428 -0.01531
- Local -320.89916 -360.35229 -365.00880 -0.00000 110.94009 0.00000
- n-local -152.38385 -152.25303 -160.82401 -0.16172 -2.21596 -0.05986
- augment 61.71378 61.53265 62.65786 -0.00000 0.08668 -0.00000
- Kinetic 1207.57512 1205.58556 1213.54597 -0.02541 1.38926 -0.45916
- Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
- -------------------------------------------------------------------------------------
- Total 8.50148 8.41466 8.00645 0.00000 -0.50244 0.00000
- in kB 104.48259 103.41555 98.39876 0.00000 -6.17494 0.00000
- external pressure = 102.10 kB Pullay stress = 0.00 kB
-
-
- VOLUME and BASIS-vectors are now :
- -----------------------------------------------------------------------------
- energy-cutoff : 500.00
- volume of cell : 130.37
- direct lattice vectors reciprocal lattice vectors
- 5.076333552 0.000000000 0.000000000 0.196992571 0.000000000 0.000000000
- 0.000000000 5.008728514 -0.000079241 0.000000000 0.199650941 -0.033273721
- 0.000000000 0.854500544 5.127224577 0.000000000 0.000003086 0.195036778
-
- length of vectors
- 5.076333552 5.008728514 5.197942193 0.196992571 0.202404642 0.195036778
-
-
- FORCES acting on ions
- electron-ion (+dipol) ewald-force non-local-force convergence-correction
- -----------------------------------------------------------------------------------------------
- 0.895E+01 -.223E+01 0.134E+02 -.871E+01 0.927E+00 -.127E+02 -.423E+00 0.178E+01 -.100E+01 -.112E-03 0.669E-03 -.150E-03
- 0.895E+01 0.223E+01 -.134E+02 -.871E+01 -.927E+00 0.127E+02 -.423E+00 -.178E+01 0.100E+01 -.112E-03 -.669E-03 0.150E-03
- -.895E+01 -.223E+01 0.134E+02 0.871E+01 0.927E+00 -.127E+02 0.423E+00 0.178E+01 -.100E+01 0.112E-03 0.669E-03 -.150E-03
- -.895E+01 0.223E+01 -.134E+02 0.871E+01 -.927E+00 0.127E+02 0.423E+00 -.178E+01 0.100E+01 0.112E-03 -.669E-03 0.150E-03
- -.964E+01 -.270E+02 0.455E+01 0.943E+01 0.324E+02 -.329E+01 0.190E+00 -.524E+01 -.121E+01 -.262E-04 -.375E-03 -.467E-04
- -.964E+01 0.270E+02 -.455E+01 0.943E+01 -.324E+02 0.329E+01 0.190E+00 0.524E+01 0.121E+01 -.262E-04 0.375E-03 0.467E-04
- 0.102E+02 0.118E+02 -.233E+02 -.106E+02 -.130E+02 0.268E+02 0.417E+00 0.113E+01 -.334E+01 0.838E-05 0.258E-03 -.243E-03
- 0.102E+02 -.118E+02 0.233E+02 -.106E+02 0.130E+02 -.268E+02 0.417E+00 -.113E+01 0.334E+01 0.838E-05 -.258E-03 0.243E-03
- -.102E+02 -.118E+02 0.233E+02 0.106E+02 0.130E+02 -.268E+02 -.417E+00 -.113E+01 0.334E+01 -.838E-05 -.258E-03 0.243E-03
- -.102E+02 0.118E+02 -.233E+02 0.106E+02 -.130E+02 0.268E+02 -.417E+00 0.113E+01 -.334E+01 -.838E-05 0.258E-03 -.243E-03
- 0.964E+01 -.270E+02 0.455E+01 -.943E+01 0.324E+02 -.329E+01 -.190E+00 -.524E+01 -.121E+01 0.262E-04 -.375E-03 -.467E-04
- 0.964E+01 0.270E+02 -.455E+01 -.943E+01 -.324E+02 0.329E+01 -.190E+00 0.524E+01 0.121E+01 0.262E-04 0.375E-03 0.467E-04
- -----------------------------------------------------------------------------------------------
- 0.386E-09 -.476E-09 -.217E-09 -.355E-14 0.213E-13 0.178E-13 0.167E-15 -.888E-15 0.222E-15 -.378E-13 -.236E-13 -.359E-13
-
-
- POSITION TOTAL-FORCE (eV/Angst)
- -----------------------------------------------------------------------------------
- 2.75586 4.13494 1.49583 -0.082958 0.209708 -0.118701
- 0.21769 1.30104 1.06770 -0.082958 -0.209708 0.118701
- 4.85864 4.56219 4.05944 0.082958 0.209708 -0.118701
- 2.32048 1.72829 3.63131 0.082958 -0.209708 0.118701
- 3.84489 0.66824 2.45149 -0.012110 0.158171 0.052112
- 1.30672 4.76774 0.11204 -0.012110 -0.158171 -0.052112
- 4.22261 2.98062 0.79102 -0.000253 -0.042395 0.105831
- 1.68445 2.45536 1.77252 -0.000253 0.042395 -0.105831
- 0.85372 2.88261 4.33613 0.000253 0.042395 -0.105831
- 3.39189 3.40787 3.35463 0.000253 -0.042395 0.105831
- 3.76961 1.09549 5.01510 0.012110 0.158171 0.052112
- 1.23144 5.19499 2.67565 0.012110 -0.158171 -0.052112
- -----------------------------------------------------------------------------------
- total drift: 0.000000 -0.000000 -0.000000
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
- ---------------------------------------------------
- free energy TOTEN = -347.74520571 eV
-
- energy without entropy= -347.74520571 energy(sigma->0) = -347.74520571
-
-
-
---------------------------------------------------------------------------------------------------------
-
-
- POTLOK: cpu time 0.0645: real time 0.0647
-
-
---------------------------------------------------------------------------------------------------------
-
-
- LOOP+: cpu time 8.2226: real time 8.4014
- 4ORBIT: cpu time 0.0000: real time 0.0000
-
- total amount of memory used by VASP MPI-rank0 36732. kBytes
-=======================================================================
-
- base : 30000. kBytes
- nonl-proj : 1277. kBytes
- fftplans : 1345. kBytes
- grid : 2665. kBytes
- one-center: 31. kBytes
- wavefun : 1414. kBytes
-
-
-
- General timing and accounting informations for this job:
- ========================================================
-
- Total CPU time used (sec): 8.839
- User time (sec): 8.803
- System time (sec): 0.036
- Elapsed time (sec): 9.473
-
- Maximum memory used (kb): 52988.
- Average memory used (kb): 0.
-
- Minor page faults: 13744
- Major page faults: 0
- Voluntary context switches: 341
diff --git a/mace-bench/3rdparty/SevenNet/example_inputs/data/label_2/OUTCAR_9 b/mace-bench/3rdparty/SevenNet/example_inputs/data/label_2/OUTCAR_9
deleted file mode 100644
index 81ac308dcadd5e9a6154a4c0c8b022fef8336322..0000000000000000000000000000000000000000
--- a/mace-bench/3rdparty/SevenNet/example_inputs/data/label_2/OUTCAR_9
+++ /dev/null
@@ -1,1978 +0,0 @@
- vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Sep 11 2017 17:27:03) complex
-
- executed on GRP7IFC17NORMAL date 2022.08.24 18:31:40
- running on 32 total cores
- distrk: each k-point on 16 cores, 2 groups
- distr: one band on NCORES_PER_BAND= 8 cores, 2 groups
-
-
---------------------------------------------------------------------------------------------------------
-
-
- INCAR:
- POTCAR: PAW_PBE Hf 20Jan2003
- POTCAR: PAW_PBE O 08Apr2002
-
- -----------------------------------------------------------------------------
-| |
-| W W AA RRRRR N N II N N GGGG !!! |
-| W W A A R R NN N II NN N G G !!! |
-| W W A A R R N N N II N N N G !!! |
-| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
-| WW WW A A R R N NN II N NN G G |
-| W W A A R R N N II N N GGGG !!! |
-| |
-| You have enabled k-point parallelism (KPAR>1). |
-| This developmental code was originally written by Paul Kent at ORNL, |
-| and carefully double checked in Vienna. |
-| GW as well as linear response parallelism added by Martijn Marsman |
-| and Georg Kresse. |
-| Carefully verify results versus KPAR=1. |
-| Report problems to Paul Kent and Vienna. |
-| |
- -----------------------------------------------------------------------------
-
- POTCAR: PAW_PBE Hf 20Jan2003
- SHA256 = 0bb2207f9a10894133f750b65504b92b8afef976ae770762e0497daaaad8168a Hf
- COPYR = (c) Copyright 20Jan2003 Georg Kresse
- COPYR = This file is part of the software VASP. Any use, copying, and all ot
- COPYR = If you do not have a valid VASP license, you may not use, copy or di
- VRHFIN =Hf: 6s5d
- LEXCH = PE
- EATOM = 75.9011 eV, 5.5786 Ry
-
- TITEL = PAW_PBE Hf 20Jan2003
- LULTRA = F use ultrasoft PP ?
- IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
- RPACOR = 2.500 partial core radius
- POMASS = 178.490; ZVAL = 4.000 mass and valenz
- RCORE = 3.000 outmost cutoff radius
- RWIGS = 3.050; RWIGS = 1.614 wigner-seitz radius (au A)
- ENMAX = 220.334; ENMIN = 165.250 eV
- RCLOC = 2.212 cutoff for local pot
- LCOR = T correct aug charges
- LPAW = T paw PP
- EAUG = 335.116
- DEXC = 0.000
- RMAX = 3.077 core radius for proj-oper
- RAUG = 1.300 factor for augmentation sphere
- RDEP = 3.047 radius for radial grids
- RDEPT = 2.344 core radius for aug-charge
-
- Atomic configuration
- 16 entries
- n l j E occ.
- 1 0 0.50 -65259.4397 2.0000
- 2 0 0.50 -11157.9882 2.0000
- 2 1 1.50 -9795.2113 6.0000
- 3 0 0.50 -2541.4058 2.0000
- 3 1 1.50 -2134.4770 6.0000
- 3 2 2.50 -1653.5418 10.0000
- 4 0 0.50 -510.9575 2.0000
- 4 1 1.50 -377.5023 6.0000
- 4 2 2.50 -205.2085 10.0000
- 4 3 3.50 -15.4905 14.0000
- 5 0 0.50 -65.6020 2.0000
- 5 1 1.50 -34.2798 6.0000
- 5 2 2.50 -1.9877 3.0000
- 6 0 0.50 -4.7357 1.0000
- 6 1 1.50 -1.3606 0.0000
- 5 3 2.50 -1.3606 0.0000
- Description
- l E TYP RCUT TYP RCUT
- 2 -1.9876627 23 2.500
- 2 0.0744703 23 2.500
- 0 -4.7356889 23 2.600
- 0 3.2364747 23 2.600
- 1 -1.3605826 23 3.000
- 1 27.2116520 23 3.000
- local pseudopotential read in
- partial core-charges read in
- partial kinetic energy density read in
- atomic valenz-charges read in
- non local Contribution for L= 2 read in
- real space projection operators read in
- non local Contribution for L= 2 read in
- real space projection operators read in
- non local Contribution for L= 0 read in
- real space projection operators read in
- non local Contribution for L= 0 read in
- real space projection operators read in
- non local Contribution for L= 1 read in
- real space projection operators read in
- non local Contribution for L= 1 read in
- real space projection operators read in
- PAW grid and wavefunctions read in
-
- number of l-projection operators is LMAX = 6
- number of lm-projection operators is LMMAX = 18
-
- POTCAR: PAW_PBE O 08Apr2002
- SHA256 = 818f92134a0a090dccd8ba1447fa70422a3b330e708bb4f08108d8ae51209ddf O/
- COPYR = (c) Copyright 08Apr2002 Georg Kresse
- COPYR = This file is part of the software VASP. Any use, copying, and all ot
- COPYR = If you do not have a valid VASP license, you may not use, copy or di
- VRHFIN =O: s2p4
- LEXCH = PE
- EATOM = 432.3788 eV, 31.7789 Ry
-
- TITEL = PAW_PBE O 08Apr2002
- LULTRA = F use ultrasoft PP ?
- IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
- RPACOR = 1.200 partial core radius
- POMASS = 16.000; ZVAL = 6.000 mass and valenz
- RCORE = 1.520 outmost cutoff radius
- RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
- ENMAX = 400.000; ENMIN = 300.000 eV
- ICORE = 2 local potential
- LCOR = T correct aug charges
- LPAW = T paw PP
- EAUG = 605.392
- DEXC = 0.000
- RMAX = 1.553 core radius for proj-oper
- RAUG = 1.300 factor for augmentation sphere
- RDEP = 1.550 radius for radial grids
- RDEPT = 1.329 core radius for aug-charge
-
- Atomic configuration
- 4 entries
- n l j E occ.
- 1 0 0.50 -514.6923 2.0000
- 2 0 0.50 -23.9615 2.0000
- 2 1 0.50 -9.0305 4.0000
- 3 2 1.50 -9.5241 0.0000
- Description
- l E TYP RCUT TYP RCUT
- 0 -23.9615318 23 1.200
- 0 -9.5240782 23 1.200
- 1 -9.0304911 23 1.520
- 1 8.1634956 23 1.520
- 2 -9.5240782 7 1.500
- local pseudopotential read in
- partial core-charges read in
- partial kinetic energy density read in
- kinetic energy density of atom read in
- atomic valenz-charges read in
- non local Contribution for L= 0 read in
- real space projection operators read in
- non local Contribution for L= 0 read in
- real space projection operators read in
- non local Contribution for L= 1 read in
- real space projection operators read in
- non local Contribution for L= 1 read in
- real space projection operators read in
- PAW grid and wavefunctions read in
-
- number of l-projection operators is LMAX = 4
- number of lm-projection operators is LMMAX = 8
-
- PAW_PBE Hf 20Jan2003 :
- energy of atom 1 EATOM= -75.9011
- kinetic energy error for atom= 0.0007 (will be added to EATOM!!)
- PAW_PBE O 08Apr2002 :
- energy of atom 2 EATOM= -432.3788
- kinetic energy error for atom= 0.0224 (will be added to EATOM!!)
-
-
- POSCAR: Primitive Cell
- positions in direct lattice
- No initial velocities read in
-
- METAGGA = SCAN LMAXTAU = 0 LMIXTAU = F
-
- exchange correlation table for LEXCH = 8
- RHO(1)= 0.500 N(1) = 2000
- RHO(2)= 100.500 N(2) = 4000
-
-
-
---------------------------------------------------------------------------------------------------------
-
-
- ion position nearest neighbor table
- 1 0.543 0.776 0.292- 7 2.00 8 2.02 10 2.10 6 2.11 5 2.12 12 2.21 11 2.21 4 3.26
- 3 3.35 3 3.35 2 3.38 2 3.38 4 3.40 4 3.50 2 3.84 2 3.84
- 2 0.043 0.224 0.208- 8 2.00 7 2.02 9 2.10 5 2.11 6 2.12 11 2.21 12 2.21 3 3.26
- 4 3.35 4 3.35 1 3.38 1 3.38 3 3.40 3 3.50 1 3.84 1 3.84
- 3 0.957 0.776 0.792- 10 2.00 9 2.02 7 2.10 12 2.11 11 2.12 6 2.21 5 2.21 2 3.26
- 1 3.35 1 3.35 4 3.38 4 3.38 2 3.40 2 3.50 4 3.84 4 3.84
- 4 0.457 0.224 0.708- 9 2.00 10 2.02 8 2.10 11 2.11 12 2.12 5 2.21 6 2.21 1 3.26
- 2 3.35 2 3.35 3 3.38 3 3.38 1 3.40 1 3.50 3 3.84 3 3.84
- 5 0.757 0.052 0.478- 2 2.11 1 2.12 4 2.21 3 2.21
- 6 0.257 0.948 0.022- 1 2.11 2 2.12 3 2.21 4 2.21
- 7 0.832 0.569 0.154- 1 2.00 2 2.02 3 2.10
- 8 0.332 0.431 0.346- 2 2.00 1 2.02 4 2.10
- 9 0.168 0.431 0.846- 4 2.00 3 2.02 2 2.10
- 10 0.668 0.569 0.654- 3 2.00 4 2.02 1 2.10
- 11 0.743 0.052 0.978- 4 2.11 3 2.12 2 2.21 1 2.21
- 12 0.243 0.948 0.522- 3 2.11 4 2.12 1 2.21 2 2.21
-
- LATTYP: Found a simple monoclinic cell.
- ALAT = 7.8124049658
- B/A-ratio = 0.6517496159
- C/A-ratio = 1.5432771295
- COS(beta) = -0.9616437168
-
- Lattice vectors:
-
- A1 = ( 0.0000000000, -5.8810143832, -5.1426978498)
- A2 = ( -5.0917319354, 0.0000000000, 0.0000000000)
- A3 = ( 0.0000000000, 10.9049362088, 5.1426183689)
-
-
-Analysis of symmetry for initial positions (statically):
-=====================================================================
- Subroutine PRICEL returns:
- Original cell was already a primitive cell.
-
-
- Routine SETGRP: Setting up the symmetry group for a
- simple monoclinic supercell.
-
-
- Subroutine GETGRP returns: Found 4 space group operations
- (whereof 2 operations were pure point group operations)
- out of a pool of 4 trial point group operations.
-
-
-The static configuration has the point symmetry S_2 .
- The point group associated with its full space group is C_2h.
-
-
-Analysis of symmetry for dynamics (positions and initial velocities):
-=====================================================================
- Subroutine PRICEL returns:
- Original cell was already a primitive cell.
-
-
- Routine SETGRP: Setting up the symmetry group for a
- simple monoclinic supercell.
-
-
- Subroutine GETGRP returns: Found 4 space group operations
- (whereof 2 operations were pure point group operations)
- out of a pool of 4 trial point group operations.
-
-
-The dynamic configuration has the point symmetry S_2 .
- The point group associated with its full space group is C_2h.
-
-
-Analysis of constrained symmetry for selective dynamics:
-=====================================================================
- Subroutine PRICEL returns:
- Original cell was already a primitive cell.
-
-
- Routine SETGRP: Setting up the symmetry group for a
- simple monoclinic supercell.
-
-
- Subroutine GETGRP returns: Found 4 space group operations
- (whereof 2 operations were pure point group operations)
- out of a pool of 4 trial point group operations.
-
-
-The constrained configuration has the point symmetry S_2 .
- The point group associated with its full space group is C_2h.
-
-
- Subroutine INISYM returns: Found 4 space group operations
- (whereof 2 operations are pure point group operations),
- and found 1 'primitive' translations
-
-
-
- KPOINTS: Auto k-point
-
-Automatic generation of k-mesh.
-Space group operators:
- irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z
- 1 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
- 2 -1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
- 3 1.000000 180.000000 1.000000 0.000000 0.000000 -0.500000 1.000000 0.500000
- 4 -1.000000 180.000000 1.000000 0.000000 0.000000 -0.500000 1.000000 0.500000
-
- Subroutine IBZKPT returns following result:
- ===========================================
-
- Found 10 irreducible k-points:
-
- Following reciprocal coordinates:
- Coordinates Weight
- 0.000000 0.000000 0.000000 1.000000
- 0.333333 0.000000 0.000000 2.000000
- 0.000000 0.333333 0.000000 2.000000
- 0.333333 0.333333 0.000000 4.000000
- 0.000000 -0.000000 0.333333 2.000000
- 0.333333 -0.000000 0.333333 4.000000
- 0.000000 0.333333 0.333333 2.000000
- 0.333333 0.333333 0.333333 4.000000
- 0.000000 -0.333333 0.333333 2.000000
- 0.333333 -0.333333 0.333333 4.000000
-
- Following cartesian coordinates:
- Coordinates Weight
- 0.000000 0.000000 0.000000 1.000000
- 0.065466 0.000000 0.000000 2.000000
- 0.000000 0.066349 -0.011058 2.000000
- 0.065466 0.066349 -0.011058 4.000000
- 0.000000 0.000001 0.064816 2.000000
- 0.065466 0.000001 0.064816 4.000000
- 0.000000 0.066350 0.053758 2.000000
- 0.065466 0.066350 0.053758 4.000000
- 0.000000 -0.066348 0.075873 2.000000
- 0.065466 -0.066348 0.075873 4.000000
-
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
- Dimension of arrays:
- k-points NKPTS = 10 k-points in BZ NKDIM = 10 number of bands NBANDS= 40
- number of dos NEDOS = 301 number of ions NIONS = 12
- non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
- total plane-waves NPLWV = 64000
- max r-space proj IRMAX = 1 max aug-charges IRDMAX= 32862
- dimension x,y,z NGX = 40 NGY = 40 NGZ = 40
- dimension x,y,z NGXF= 80 NGYF= 80 NGZF= 80
- support grid NGXF= 80 NGYF= 80 NGZF= 80
- ions per type = 4 8
- NGX,Y,Z is equivalent to a cutoff of 13.06, 13.24, 12.75 a.u.
- NGXF,Y,Z is equivalent to a cutoff of 26.12, 26.47, 25.51 a.u.
-
- SYSTEM = HfO2_p21c
- POSCAR = Primitive Cell
-
- Startparameter for this run:
- NWRITE = 2 write-flag & timer
- PREC = accura normal or accurate (medium, high low for compatibility)
- ISTART = 0 job : 0-new 1-cont 2-samecut
- ICHARG = 2 charge: 1-file 2-atom 10-const
- ISPIN = 1 spin polarized calculation?
- LNONCOLLINEAR = F non collinear calculations
- LSORBIT = F spin-orbit coupling
- INIWAV = 1 electr: 0-lowe 1-rand 2-diag
- LASPH = F aspherical Exc in radial PAW
- METAGGA= F non-selfconsistent MetaGGA calc.
-
- Electronic Relaxation 1
- ENCUT = 500.0 eV 36.75 Ry 6.06 a.u. 9.28 9.16 9.51*2*pi/ulx,y,z
- ENINI = 500.0 initial cutoff
- ENAUG = 605.4 eV augmentation charge cutoff
- NELM = 100; NELMIN= 2; NELMDL= -5 # of ELM steps
- EDIFF = 0.1E-05 stopping-criterion for ELM
- LREAL = F real-space projection
- NLSPLINE = F spline interpolate recip. space projectors
- LCOMPAT= F compatible to vasp.4.4
- GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
- LMAXPAW = -100 max onsite density
- LMAXMIX = 2 max onsite mixed and CHGCAR
- VOSKOWN= 0 Vosko Wilk Nusair interpolation
- ROPT = 0.00000 0.00000
- Ionic relaxation
- EDIFFG = -.2E-02 stopping-criterion for IOM
- NSW = 0 number of steps for IOM
- NBLOCK = 1; KBLOCK = 1 inner block; outer block
- IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
- NFREE = 1 steps in history (QN), initial steepest desc. (CG)
- ISIF = 3 stress and relaxation
- IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
- ISYM = 1 0-nonsym 1-usesym 2-fastsym
- LCORR = T Harris-Foulkes like correction to forces
-
- POTIM = 0.5000 time-step for ionic-motion
- TEIN = 0.0 initial temperature
- TEBEG = 0.0; TEEND = 0.0 temperature during run
- SMASS = -3.00 Nose mass-parameter (am)
- estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps =****** mass= -0.592E-27a.u.
- SCALEE = 1.0000 scale energy and forces
- NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
- PSTRESS= 0.0 pullay stress
-
- Mass of Ions in am
- POMASS = 178.49 16.00
- Ionic Valenz
- ZVAL = 4.00 6.00
- Atomic Wigner-Seitz radii
- RWIGS = -1.00 -1.00
- virtual crystal weights
- VCA = 1.00 1.00
- NELECT = 64.0000 total number of electrons
- NUPDOWN= -1.0000 fix difference up-down
-
- DOS related values:
- EMIN = 10.00; EMAX =-10.00 energy-range for DOS
- EFERMI = 0.00
- ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
-
- Electronic relaxation 2 (details)
- IALGO = 38 algorithm
- LDIAG = T sub-space diagonalisation (order eigenvalues)
- LSUBROT= F optimize rotation matrix (better conditioning)
- TURBO = 0 0=normal 1=particle mesh
- IRESTART = 0 0=no restart 2=restart with 2 vectors
- NREBOOT = 0 no. of reboots
- NMIN = 0 reboot dimension
- EREF = 0.00 reference energy to select bands
- IMIX = 4 mixing-type and parameters
- AMIX = 0.40; BMIX = 1.00
- AMIX_MAG = 1.60; BMIX_MAG = 1.00
- AMIN = 0.10
- WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
-
- Intra band minimization:
- WEIMIN = 0.0000 energy-eigenvalue tresh-hold
- EBREAK = 0.62E-08 absolut break condition
- DEPER = 0.30 relativ break condition
-
- TIME = 0.40 timestep for ELM
-
- volume/ion in A,a.u. = 10.96 73.98
- Fermi-wavevector in a.u.,A,eV,Ry = 1.287555 2.433126 22.555703 1.657797
- Thomas-Fermi vector in A = 2.419562
-
- Write flags
- LWAVE = F write WAVECAR
- LDOWNSAMPLE = F k-point downsampling of WAVECAR
- LCHARG = F write CHGCAR
- LVTOT = F write LOCPOT, total local potential
- LVHAR = F write LOCPOT, Hartree potential only
- LELF = F write electronic localiz. function (ELF)
- LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
-
-
- Dipole corrections
- LMONO = F monopole corrections only (constant potential shift)
- LDIPOL = F correct potential (dipole corrections)
- IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
- EPSILON= 1.0000000 bulk dielectric constant
-
- Exchange correlation treatment:
- GGA = -- GGA type
- LEXCH = 8 internal setting for exchange type
- VOSKOWN= 0 Vosko Wilk Nusair interpolation
- LHFCALC = F Hartree Fock is set to
- LHFONE = F Hartree Fock one center treatment
- AEXX = 0.0000 exact exchange contribution
-
- Linear response parameters
- LEPSILON= F determine dielectric tensor
- LRPA = F only Hartree local field effects (RPA)
- LNABLA = F use nabla operator in PAW spheres
- LVEL = F velocity operator in full k-point grid
- LINTERFAST= F fast interpolation
- KINTER = 0 interpolate to denser k-point grid
- CSHIFT =0.1000 complex shift for real part using Kramers Kronig
- OMEGAMAX= -1.0 maximum frequency
- DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
- RTIME = -0.100 relaxation time in fs
- (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
- DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
-
- Orbital magnetization related:
- ORBITALMAG= F switch on orbital magnetization
- LCHIMAG = F perturbation theory with respect to B field
- DQ = 0.001000 dq finite difference perturbation B field
- LLRAUG = F two centre corrections for induced B field
-
-
-
---------------------------------------------------------------------------------------------------------
-
-
- Static calculation
- charge density and potential will be updated during run
- non-spin polarized calculation
- Variant of blocked Davidson
- Davidson routine will perform the subspace rotation
- perform sub-space diagonalisation
- after iterative eigenvector-optimisation
- modified Broyden-mixing scheme, WC = 100.0
- initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
- Hartree-type preconditioning will be used
- using additional bands 8
- reciprocal scheme for non local part
- use partial core corrections
- calculate Harris-corrections to forces
- (improved forces if not selfconsistent)
- use gradient corrections
- use of overlap-Matrix (Vanderbilt PP)
- Gauss-broadening in eV SIGMA = 0.05
-
-
---------------------------------------------------------------------------------------------------------
-
-
- energy-cutoff : 500.00
- volume of cell : 131.55
- direct lattice vectors reciprocal lattice vectors
- 5.091731935 0.000000000 0.000000000 0.196396828 0.000000000 0.000000000
- 0.000000000 5.023921826 -0.000079481 0.000000000 0.199047158 -0.033173094
- 0.000000000 0.857092558 5.142777331 0.000000000 0.000003076 0.194446949
-
- length of vectors
- 5.091731935 5.023921826 5.213709459 0.196396828 0.201792531 0.194446949
-
-
-
- k-points in units of 2pi/SCALE and weight: Auto k-point
- 0.00000000 0.00000000 0.00000000 0.037
- 0.06546561 0.00000000 0.00000000 0.074
- 0.00000000 0.06634905 -0.01105770 0.074
- 0.06546561 0.06634905 -0.01105770 0.148
- 0.00000000 0.00000103 0.06481565 0.074
- 0.06546561 0.00000103 0.06481565 0.148
- 0.00000000 0.06635008 0.05375795 0.074
- 0.06546561 0.06635008 0.05375795 0.148
- 0.00000000 -0.06634803 0.07587335 0.074
- 0.06546561 -0.06634803 0.07587335 0.148
-
- k-points in reciprocal lattice and weights: Auto k-point
- 0.00000000 0.00000000 0.00000000 0.037
- 0.33333333 0.00000000 0.00000000 0.074
- 0.00000000 0.33333333 0.00000000 0.074
- 0.33333333 0.33333333 0.00000000 0.148
- 0.00000000 -0.00000000 0.33333333 0.074
- 0.33333333 -0.00000000 0.33333333 0.148
- 0.00000000 0.33333333 0.33333333 0.074
- 0.33333333 0.33333333 0.33333333 0.148
- 0.00000000 -0.33333333 0.33333333 0.074
- 0.33333333 -0.33333333 0.33333333 0.148
-
- position of ions in fractional coordinates (direct lattice)
- 0.54288322 0.77577220 0.29175508
- 0.04288322 0.22422780 0.20824492
- 0.95711678 0.77577220 0.79175508
- 0.45711678 0.22422780 0.70824492
- 0.75741482 0.05184460 0.47813308
- 0.25741482 0.94815540 0.02186692
- 0.83182355 0.56876319 0.15428653
- 0.33182355 0.43123681 0.34571347
- 0.16817645 0.43123681 0.84571347
- 0.66817645 0.56876319 0.65428653
- 0.74258518 0.05184460 0.97813308
- 0.24258518 0.94815540 0.52186692
-
- position of ions in cartesian coordinates (Angst):
- 2.76421582 4.14747997 1.50036973
- 0.21834985 1.30498813 1.07093945
- 4.87338208 4.57602625 4.07175840
- 2.32751612 1.73353441 3.64232812
- 3.85655325 0.67026753 2.45892785
- 1.31068728 4.78220057 0.11238134
- 4.23542253 2.98965964 0.79341609
- 1.68955656 2.46280847 1.77789310
- 0.85630941 2.89135475 4.34928176
- 3.40217538 3.41820592 3.36480475
- 3.78104466 1.09881381 5.03031651
- 1.23517869 5.21074685 2.68377000
-
-
-
---------------------------------------------------------------------------------------------------------
-
-
- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 3321
- k-point 2 : 0.3333 0.0000 0.0000 plane waves: 3350
- k-point 3 : 0.0000 0.3333 0.0000 plane waves: 3346
- k-point 4 : 0.3333 0.3333 0.0000 plane waves: 3346
- k-point 5 : 0.0000-0.0000 0.3333 plane waves: 3335
- k-point 6 : 0.3333-0.0000 0.3333 plane waves: 3339
- k-point 7 : 0.0000 0.3333 0.3333 plane waves: 3330
- k-point 8 : 0.3333 0.3333 0.3333 plane waves: 3337
- k-point 9 : 0.0000-0.3333 0.3333 plane waves: 3345
- k-point 10 : 0.3333-0.3333 0.3333 plane waves: 3343
-
- maximum and minimum number of plane-waves per node : 445 396
-
- maximum number of plane-waves: 3350
- maximum index in each direction:
- IXMAX= 9 IYMAX= 9 IZMAX= 9
- IXMIN= -9 IYMIN= -9 IZMIN= -9
-
-
- parallel 3D FFT for wavefunctions:
- minimum data exchange during FFTs selected (reduces bandwidth)
- parallel 3D FFT for charge:
- minimum data exchange during FFTs selected (reduces bandwidth)
-
-
- total amount of memory used by VASP MPI-rank0 36758. kBytes
-=======================================================================
-
- base : 30000. kBytes
- nonl-proj : 1290. kBytes
- fftplans : 1345. kBytes
- grid : 2665. kBytes
- one-center: 31. kBytes
- wavefun : 1427. kBytes
-
- INWAV: cpu time 0.0000: real time 0.0002
- Broyden mixing: mesh for mixing (old mesh)
- NGX = 19 NGY = 19 NGZ = 19
- (NGX = 80 NGY = 80 NGZ = 80)
- gives a total of 6859 points
-
- initial charge density was supplied:
- charge density of overlapping atoms calculated
- number of electron 64.0000000 magnetization
- keeping initial charge density in first step
-
-
---------------------------------------------------------------------------------------------------------
-
-
- Maximum index for augmentation-charges 1955 (set IRDMAX)
-
-
---------------------------------------------------------------------------------------------------------
-
-
- First call to EWALD: gamma= 0.349
- Maximum number of real-space cells 3x 3x 3
- Maximum number of reciprocal cells 3x 3x 3
-
- FEWALD: cpu time 0.0013: real time 0.0013
-
-
---------------------------------------- Iteration 1( 1) ---------------------------------------
-
-
- POTLOK: cpu time 0.0472: real time 0.0957
- SETDIJ: cpu time 0.0027: real time 0.0027
- EDDAV: cpu time 0.2616: real time 0.2622
- DOS: cpu time 0.0005: real time 0.0005
- --------------------------------------------
- LOOP: cpu time 0.3120: real time 0.3611
-
- eigenvalue-minimisations : 800
- total energy-change (2. order) : 0.1335761E+03 (-0.3427104E+04)
- number of electron 64.0000000 magnetization
- augmentation part 64.0000000 magnetization
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 250.74326039
- Ewald energy TEWEN = -3127.45179835
- -Hartree energ DENC = -915.43394313
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 74.82493786
- PAW double counting = 3196.24842107 -3219.62951610
- entropy T*S EENTRO = -0.00818920
- eigenvalues EBANDS = 111.83006722
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = 133.57613342 eV
-
- energy without entropy = 133.58432262 energy(sigma->0) = 133.58022802
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 2) ---------------------------------------
-
-
- EDDAV: cpu time 0.3092: real time 0.3150
- DOS: cpu time 0.0002: real time 0.0002
- --------------------------------------------
- LOOP: cpu time 0.3093: real time 0.3152
-
- eigenvalue-minimisations : 1056
- total energy-change (2. order) :-0.4889385E+03 (-0.4754069E+03)
- number of electron 64.0000000 magnetization
- augmentation part 64.0000000 magnetization
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 250.74326039
- Ewald energy TEWEN = -3127.45179835
- -Hartree energ DENC = -915.43394313
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 74.82493786
- PAW double counting = 3196.24842107 -3219.62951610
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -377.11657721
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -355.36232182 eV
-
- energy without entropy = -355.36232182 energy(sigma->0) = -355.36232182
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 3) ---------------------------------------
-
-
- EDDAV: cpu time 0.2903: real time 0.2914
- DOS: cpu time 0.0002: real time 0.0002
- --------------------------------------------
- LOOP: cpu time 0.2905: real time 0.2916
-
- eigenvalue-minimisations : 960
- total energy-change (2. order) :-0.2628191E+02 (-0.2615223E+02)
- number of electron 64.0000000 magnetization
- augmentation part 64.0000000 magnetization
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 250.74326039
- Ewald energy TEWEN = -3127.45179835
- -Hartree energ DENC = -915.43394313
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 74.82493786
- PAW double counting = 3196.24842107 -3219.62951610
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -403.39848965
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -381.64423425 eV
-
- energy without entropy = -381.64423425 energy(sigma->0) = -381.64423425
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 4) ---------------------------------------
-
-
- EDDAV: cpu time 0.2901: real time 0.2910
- DOS: cpu time 0.0002: real time 0.0002
- --------------------------------------------
- LOOP: cpu time 0.2903: real time 0.2912
-
- eigenvalue-minimisations : 960
- total energy-change (2. order) :-0.3947586E+00 (-0.3935223E+00)
- number of electron 64.0000000 magnetization
- augmentation part 64.0000000 magnetization
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 250.74326039
- Ewald energy TEWEN = -3127.45179835
- -Hartree energ DENC = -915.43394313
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 74.82493786
- PAW double counting = 3196.24842107 -3219.62951610
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -403.79324821
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -382.03899281 eV
-
- energy without entropy = -382.03899281 energy(sigma->0) = -382.03899281
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 5) ---------------------------------------
-
-
- EDDAV: cpu time 0.2870: real time 0.2879
- DOS: cpu time 0.0002: real time 0.0002
- CHARGE: cpu time 0.1198: real time 0.1203
- MIXING: cpu time 0.0014: real time 0.0015
- --------------------------------------------
- LOOP: cpu time 0.4085: real time 0.4099
-
- eigenvalue-minimisations : 936
- total energy-change (2. order) :-0.9495227E-02 (-0.9489892E-02)
- number of electron 63.9999979 magnetization
- augmentation part 6.7032221 magnetization
-
- Broyden mixing:
- rms(total) = 0.53943E+01 rms(broyden)= 0.53942E+01
- rms(prec ) = 0.69763E+01
- weight for this iteration 100.00
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 250.74326039
- Ewald energy TEWEN = -3127.45179835
- -Hartree energ DENC = -915.43394313
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 74.82493786
- PAW double counting = 3196.24842107 -3219.62951610
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -403.80274344
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -382.04848804 eV
-
- energy without entropy = -382.04848804 energy(sigma->0) = -382.04848804
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 6) ---------------------------------------
-
-
- POTLOK: cpu time 0.0441: real time 0.0445
- SETDIJ: cpu time 0.0196: real time 0.0197
- EDDAV: cpu time 0.2865: real time 0.2872
- DOS: cpu time 0.0002: real time 0.0002
- CHARGE: cpu time 0.1149: real time 0.1152
- MIXING: cpu time 0.0014: real time 0.0014
- --------------------------------------------
- LOOP: cpu time 0.4667: real time 0.4681
-
- eigenvalue-minimisations : 936
- total energy-change (2. order) : 0.3539962E+02 (-0.7199695E+01)
- number of electron 63.9999983 magnetization
- augmentation part 5.8353294 magnetization
-
- Broyden mixing:
- rms(total) = 0.26996E+01 rms(broyden)= 0.26994E+01
- rms(prec ) = 0.28593E+01
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.5501
- 1.5501
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 250.74326039
- Ewald energy TEWEN = -3127.45179835
- -Hartree energ DENC = -1078.94959924
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 98.49174232
- PAW double counting = 4559.07855990 -4584.78090173
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -226.23302389
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -346.64886694 eV
-
- energy without entropy = -346.64886694 energy(sigma->0) = -346.64886694
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 7) ---------------------------------------
-
-
- POTLOK: cpu time 0.0441: real time 0.0445
- SETDIJ: cpu time 0.0196: real time 0.0196
- EDDAV: cpu time 0.3196: real time 0.3203
- DOS: cpu time 0.0002: real time 0.0002
- CHARGE: cpu time 0.1150: real time 0.1152
- MIXING: cpu time 0.0013: real time 0.0013
- --------------------------------------------
- LOOP: cpu time 0.4997: real time 0.5012
-
- eigenvalue-minimisations : 1112
- total energy-change (2. order) :-0.1222871E+01 (-0.3622998E+00)
- number of electron 63.9999983 magnetization
- augmentation part 5.7351408 magnetization
-
- Broyden mixing:
- rms(total) = 0.12178E+01 rms(broyden)= 0.12178E+01
- rms(prec ) = 0.13024E+01
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.7168
- 1.1415 2.2921
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 250.74326039
- Ewald energy TEWEN = -3127.45179835
- -Hartree energ DENC = -1098.41219851
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 97.36276236
- PAW double counting = 5881.51399822 -5907.85630381
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -206.22435232
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -347.87173836 eV
-
- energy without entropy = -347.87173836 energy(sigma->0) = -347.87173836
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 8) ---------------------------------------
-
-
- POTLOK: cpu time 0.0440: real time 0.0445
- SETDIJ: cpu time 0.0196: real time 0.0196
- EDDAV: cpu time 0.2835: real time 0.2842
- DOS: cpu time 0.0002: real time 0.0002
- CHARGE: cpu time 0.1151: real time 0.1153
- MIXING: cpu time 0.0011: real time 0.0011
- --------------------------------------------
- LOOP: cpu time 0.4635: real time 0.4651
-
- eigenvalue-minimisations : 936
- total energy-change (2. order) : 0.2216848E-01 (-0.9102193E-01)
- number of electron 63.9999983 magnetization
- augmentation part 5.8522800 magnetization
-
- Broyden mixing:
- rms(total) = 0.14224E+00 rms(broyden)= 0.14219E+00
- rms(prec ) = 0.25706E+00
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.4766
- 2.3828 1.0235 1.0235
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 250.74326039
- Ewald energy TEWEN = -3127.45179835
- -Hartree energ DENC = -1089.34351407
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 98.20597724
- PAW double counting = 7257.70199490 -7284.70566730
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -215.45271635
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -347.84956988 eV
-
- energy without entropy = -347.84956988 energy(sigma->0) = -347.84956988
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 9) ---------------------------------------
-
-
- POTLOK: cpu time 0.0446: real time 0.0450
- SETDIJ: cpu time 0.0191: real time 0.0191
- EDDAV: cpu time 0.2898: real time 0.2907
- DOS: cpu time 0.0002: real time 0.0002
- CHARGE: cpu time 0.1151: real time 0.1154
- MIXING: cpu time 0.0012: real time 0.0012
- --------------------------------------------
- LOOP: cpu time 0.4700: real time 0.4716
-
- eigenvalue-minimisations : 960
- total energy-change (2. order) : 0.3828546E-01 (-0.1800970E-01)
- number of electron 63.9999983 magnetization
- augmentation part 5.8064948 magnetization
-
- Broyden mixing:
- rms(total) = 0.36983E-01 rms(broyden)= 0.36954E-01
- rms(prec ) = 0.56669E-01
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.6376
- 2.2690 2.2690 1.0061 1.0061
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 250.74326039
- Ewald energy TEWEN = -3127.45179835
- -Hartree energ DENC = -1096.78259720
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 99.42866674
- PAW double counting = 7341.38868696 -7368.53791250
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -209.05248412
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -347.81128442 eV
-
- energy without entropy = -347.81128442 energy(sigma->0) = -347.81128442
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 10) ---------------------------------------
-
-
- POTLOK: cpu time 0.0441: real time 0.0445
- SETDIJ: cpu time 0.0197: real time 0.0197
- EDDAV: cpu time 0.2986: real time 0.2994
- DOS: cpu time 0.0002: real time 0.0002
- CHARGE: cpu time 0.1148: real time 0.1151
- MIXING: cpu time 0.0012: real time 0.0012
- --------------------------------------------
- LOOP: cpu time 0.4786: real time 0.4801
-
- eigenvalue-minimisations : 992
- total energy-change (2. order) :-0.2004593E-02 (-0.3200290E-02)
- number of electron 63.9999983 magnetization
- augmentation part 5.8046412 magnetization
-
- Broyden mixing:
- rms(total) = 0.27381E-01 rms(broyden)= 0.27370E-01
- rms(prec ) = 0.48508E-01
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.4823
- 2.4635 2.1771 1.1185 0.8262 0.8262
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 250.74326039
- Ewald energy TEWEN = -3127.45179835
- -Hartree energ DENC = -1097.29549064
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 99.37790888
- PAW double counting = 7358.64713568 -7385.89911547
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -208.38808317
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -347.81328901 eV
-
- energy without entropy = -347.81328901 energy(sigma->0) = -347.81328901
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 11) ---------------------------------------
-
-
- POTLOK: cpu time 0.0445: real time 0.0449
- SETDIJ: cpu time 0.0197: real time 0.0197
- EDDAV: cpu time 0.2896: real time 0.2903
- DOS: cpu time 0.0002: real time 0.0002
- CHARGE: cpu time 0.1156: real time 0.1158
- MIXING: cpu time 0.0013: real time 0.0013
- --------------------------------------------
- LOOP: cpu time 0.4709: real time 0.4723
-
- eigenvalue-minimisations : 960
- total energy-change (2. order) :-0.2079747E-03 (-0.7337069E-03)
- number of electron 63.9999983 magnetization
- augmentation part 5.7958324 magnetization
-
- Broyden mixing:
- rms(total) = 0.28927E-01 rms(broyden)= 0.28923E-01
- rms(prec ) = 0.47888E-01
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.4985
- 2.5095 2.5095 0.9734 0.9734 1.0127 1.0127
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 250.74326039
- Ewald energy TEWEN = -3127.45179835
- -Hartree energ DENC = -1098.59084555
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 99.46459933
- PAW double counting = 7370.33065011 -7397.61582300
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -207.14643358
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -347.81349699 eV
-
- energy without entropy = -347.81349699 energy(sigma->0) = -347.81349699
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 12) ---------------------------------------
-
-
- POTLOK: cpu time 0.0445: real time 0.0449
- SETDIJ: cpu time 0.0192: real time 0.0192
- EDDAV: cpu time 0.2896: real time 0.2906
- DOS: cpu time 0.0002: real time 0.0002
- CHARGE: cpu time 0.1155: real time 0.1158
- MIXING: cpu time 0.0016: real time 0.0016
- --------------------------------------------
- LOOP: cpu time 0.4706: real time 0.4723
-
- eigenvalue-minimisations : 960
- total energy-change (2. order) : 0.1237630E-02 (-0.7873311E-03)
- number of electron 63.9999983 magnetization
- augmentation part 5.8036472 magnetization
-
- Broyden mixing:
- rms(total) = 0.34493E-02 rms(broyden)= 0.34235E-02
- rms(prec ) = 0.53222E-02
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.4765
- 2.8987 2.3802 1.1579 0.9528 0.9528 0.9967 0.9967
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 250.74326039
- Ewald energy TEWEN = -3127.45179835
- -Hartree energ DENC = -1097.60038078
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 99.36193785
- PAW double counting = 7364.95491474 -7392.24790756
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -208.02517932
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -347.81225936 eV
-
- energy without entropy = -347.81225936 energy(sigma->0) = -347.81225936
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 13) ---------------------------------------
-
-
- POTLOK: cpu time 0.0445: real time 0.0448
- SETDIJ: cpu time 0.0192: real time 0.0193
- EDDAV: cpu time 0.2899: real time 0.2906
- DOS: cpu time 0.0002: real time 0.0002
- CHARGE: cpu time 0.1159: real time 0.1162
- MIXING: cpu time 0.0013: real time 0.0013
- --------------------------------------------
- LOOP: cpu time 0.4711: real time 0.4724
-
- eigenvalue-minimisations : 960
- total energy-change (2. order) : 0.2802299E-05 (-0.4583409E-04)
- number of electron 63.9999983 magnetization
- augmentation part 5.8023223 magnetization
-
- Broyden mixing:
- rms(total) = 0.31578E-02 rms(broyden)= 0.31576E-02
- rms(prec ) = 0.56690E-02
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.4794
- 2.7290 2.4731 1.5485 1.0466 1.0466 1.0328 1.0328 0.9263
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 250.74326039
- Ewald energy TEWEN = -3127.45179835
- -Hartree energ DENC = -1097.70232127
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 99.41800246
- PAW double counting = 7368.79030748 -7396.09251223
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -207.97008870
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -347.81225655 eV
-
- energy without entropy = -347.81225655 energy(sigma->0) = -347.81225655
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 14) ---------------------------------------
-
-
- POTLOK: cpu time 0.0445: real time 0.0448
- SETDIJ: cpu time 0.0192: real time 0.0193
- EDDAV: cpu time 0.2893: real time 0.2902
- DOS: cpu time 0.0002: real time 0.0002
- CHARGE: cpu time 0.1158: real time 0.1161
- MIXING: cpu time 0.0016: real time 0.0016
- --------------------------------------------
- LOOP: cpu time 0.4706: real time 0.4723
-
- eigenvalue-minimisations : 960
- total energy-change (2. order) : 0.3494931E-04 (-0.1372913E-04)
- number of electron 63.9999983 magnetization
- augmentation part 5.8033358 magnetization
-
- Broyden mixing:
- rms(total) = 0.83177E-03 rms(broyden)= 0.83028E-03
- rms(prec ) = 0.11179E-02
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.5309
- 2.9476 2.4558 2.4558 1.0208 1.0208 0.9951 0.9951 0.9435 0.9435
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 250.74326039
- Ewald energy TEWEN = -3127.45179835
- -Hartree energ DENC = -1097.51764766
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 99.39614718
- PAW double counting = 7367.47960630 -7394.77815801
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -208.13652512
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -347.81222161 eV
-
- energy without entropy = -347.81222161 energy(sigma->0) = -347.81222161
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 15) ---------------------------------------
-
-
- POTLOK: cpu time 0.0445: real time 0.0448
- SETDIJ: cpu time 0.0192: real time 0.0193
- EDDAV: cpu time 0.2597: real time 0.2603
- DOS: cpu time 0.0002: real time 0.0002
- CHARGE: cpu time 0.1159: real time 0.1161
- MIXING: cpu time 0.0014: real time 0.0014
- --------------------------------------------
- LOOP: cpu time 0.4408: real time 0.4421
-
- eigenvalue-minimisations : 792
- total energy-change (2. order) : 0.1386561E-05 (-0.3139439E-06)
- number of electron 63.9999983 magnetization
- augmentation part 5.8032875 magnetization
-
- Broyden mixing:
- rms(total) = 0.52729E-03 rms(broyden)= 0.52725E-03
- rms(prec ) = 0.90437E-03
- weight for this iteration 100.00
-
- eigenvalues of (default mixing * dielectric matrix)
- average eigenvalue GAMMA= 1.4960
- 2.7544 2.4810 2.4810 1.0432 1.0432 1.1169 1.1169 1.0600 0.9318 0.9318
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 250.74326039
- Ewald energy TEWEN = -3127.45179835
- -Hartree energ DENC = -1097.52060028
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 99.40313812
- PAW double counting = 7368.44499517 -7395.74338860
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -208.14072033
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -347.81222022 eV
-
- energy without entropy = -347.81222022 energy(sigma->0) = -347.81222022
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------- Iteration 1( 16) ---------------------------------------
-
-
- POTLOK: cpu time 0.0439: real time 0.0443
- SETDIJ: cpu time 0.0200: real time 0.0200
- EDDAV: cpu time 0.2614: real time 0.2622
- DOS: cpu time 0.0002: real time 0.0002
- --------------------------------------------
- LOOP: cpu time 0.3255: real time 0.3267
-
- eigenvalue-minimisations : 808
- total energy-change (2. order) : 0.8786701E-06 (-0.2995542E-06)
- number of electron 63.9999983 magnetization
- augmentation part 5.8032875 magnetization
-
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 250.74326039
- Ewald energy TEWEN = -3127.45179835
- -Hartree energ DENC = -1097.51913479
- -exchange EXHF = 0.00000000
- -V(xc)+E(xc) XCENC = 99.40248865
- PAW double counting = 7368.30676106 -7395.60449860
- entropy T*S EENTRO = -0.00000000
- eigenvalues EBANDS = -208.14219137
- atomic energy EATOM = 3762.45289366
- Solvation Ediel_sol = 0.00000000
- ---------------------------------------------------
- free energy TOTEN = -347.81221934 eV
-
- energy without entropy = -347.81221934 energy(sigma->0) = -347.81221934
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
- average (electrostatic) potential at core
- the test charge radii are 1.2481 0.7215
- (the norm of the test charge is 1.0000)
- 1 -39.6915 2 -39.6915 3 -39.6915 4 -39.6915 5 -74.0334
- 6 -74.0334 7 -73.7402 8 -73.7402 9 -73.7402 10 -73.7402
- 11 -74.0334 12 -74.0334
-
-
-
- E-fermi : 3.4457 XC(G=0): -12.1606 alpha+bet :-12.8992
-
-
- k-point 1 : 0.0000 0.0000 0.0000
- band No. band energies occupation
- 1 -16.1379 2.00000
- 2 -14.7499 2.00000
- 3 -14.6410 2.00000
- 4 -14.5378 2.00000
- 5 -14.1978 2.00000
- 6 -14.0693 2.00000
- 7 -14.0579 2.00000
- 8 -13.9801 2.00000
- 9 -2.5343 2.00000
- 10 -2.4547 2.00000
- 11 -1.8358 2.00000
- 12 -1.7282 2.00000
- 13 -1.5846 2.00000
- 14 -1.2365 2.00000
- 15 -0.4117 2.00000
- 16 -0.1594 2.00000
- 17 0.1300 2.00000
- 18 0.2556 2.00000
- 19 0.3240 2.00000
- 20 0.4787 2.00000
- 21 1.0854 2.00000
- 22 1.2047 2.00000
- 23 1.2539 2.00000
- 24 1.2975 2.00000
- 25 1.5145 2.00000
- 26 2.0478 2.00000
- 27 2.0618 2.00000
- 28 2.2262 2.00000
- 29 2.6397 2.00000
- 30 2.6971 2.00000
- 31 3.0692 2.00000
- 32 3.2250 2.00000
- 33 8.4388 0.00000
- 34 9.1031 0.00000
- 35 9.1468 0.00000
- 36 9.5818 0.00000
- 37 9.7722 0.00000
- 38 9.9762 0.00000
- 39 10.3609 0.00000
- 40 10.4983 0.00000
-
- k-point 2 : 0.3333 0.0000 0.0000
- band No. band energies occupation
- 1 -15.7387 2.00000
- 2 -14.9138 2.00000
- 3 -14.5742 2.00000
- 4 -14.5247 2.00000
- 5 -14.3914 2.00000
- 6 -14.1693 2.00000
- 7 -14.0984 2.00000
- 8 -14.0632 2.00000
- 9 -2.2455 2.00000
- 10 -2.1457 2.00000
- 11 -1.7392 2.00000
- 12 -1.4368 2.00000
- 13 -1.2066 2.00000
- 14 -1.0109 2.00000
- 15 -0.7659 2.00000
- 16 -0.6281 2.00000
- 17 -0.4948 2.00000
- 18 0.1917 2.00000
- 19 0.5206 2.00000
- 20 0.5942 2.00000
- 21 0.8572 2.00000
- 22 1.1243 2.00000
- 23 1.5233 2.00000
- 24 1.5367 2.00000
- 25 1.6567 2.00000
- 26 1.7141 2.00000
- 27 2.1190 2.00000
- 28 2.2384 2.00000
- 29 2.2712 2.00000
- 30 2.4650 2.00000
- 31 2.8564 2.00000
- 32 2.9386 2.00000
- 33 9.0465 0.00000
- 34 9.0975 0.00000
- 35 9.2557 0.00000
- 36 9.5205 0.00000
- 37 9.7347 0.00000
- 38 10.0561 0.00000
- 39 10.3805 0.00000
- 40 10.4345 0.00000
-
- k-point 3 : 0.0000 0.3333 0.0000
- band No. band energies occupation
- 1 -15.7763 2.00000
- 2 -14.6611 2.00000
- 3 -14.6494 2.00000
- 4 -14.5916 2.00000
- 5 -14.5359 2.00000
- 6 -14.1362 2.00000
- 7 -14.0836 2.00000
- 8 -13.9942 2.00000
- 9 -2.5433 2.00000
- 10 -2.1073 2.00000
- 11 -1.6164 2.00000
- 12 -1.5535 2.00000
- 13 -1.5213 2.00000
- 14 -1.2366 2.00000
- 15 -0.5831 2.00000
- 16 -0.5050 2.00000
- 17 -0.0901 2.00000
- 18 0.0277 2.00000
- 19 0.4785 2.00000
- 20 0.7010 2.00000
- 21 0.7683 2.00000
- 22 1.0951 2.00000
- 23 1.3810 2.00000
- 24 1.6999 2.00000
- 25 1.8046 2.00000
- 26 1.8382 2.00000
- 27 1.8576 2.00000
- 28 2.3457 2.00000
- 29 2.5312 2.00000
- 30 2.6178 2.00000
- 31 2.7100 2.00000
- 32 3.1616 2.00000
- 33 8.1400 0.00000
- 34 8.9594 0.00000
- 35 9.2066 0.00000
- 36 9.2101 0.00000
- 37 9.9072 0.00000
- 38 10.1626 0.00000
- 39 10.1817 0.00000
- 40 10.5229 0.00000
-
- k-point 4 : 0.3333 0.3333 0.0000
- band No. band energies occupation
- 1 -15.5027 2.00000
- 2 -14.9254 2.00000
- 3 -14.5848 2.00000
- 4 -14.5643 2.00000
- 5 -14.4587 2.00000
- 6 -14.2967 2.00000
- 7 -14.1259 2.00000
- 8 -14.0437 2.00000
- 9 -2.1935 2.00000
- 10 -1.6510 2.00000
- 11 -1.5291 2.00000
- 12 -1.2763 2.00000
- 13 -1.2368 2.00000
- 14 -0.9594 2.00000
- 15 -0.8409 2.00000
- 16 -0.5889 2.00000
- 17 -0.2498 2.00000
- 18 0.0322 2.00000
- 19 0.3187 2.00000
- 20 0.6530 2.00000
- 21 0.8175 2.00000
- 22 1.0028 2.00000
- 23 1.1658 2.00000
- 24 1.4282 2.00000
- 25 1.5842 2.00000
- 26 1.8279 2.00000
- 27 1.9798 2.00000
- 28 2.1746 2.00000
- 29 2.2516 2.00000
- 30 2.4636 2.00000
- 31 2.5636 2.00000
- 32 2.7183 2.00000
- 33 8.4975 0.00000
- 34 8.8118 0.00000
- 35 9.2305 0.00000
- 36 9.5480 0.00000
- 37 9.9087 0.00000
- 38 10.1515 0.00000
- 39 10.4105 0.00000
- 40 10.4585 0.00000
-
- k-point 5 : 0.0000 -0.0000 0.3333
- band No. band energies occupation
- 1 -15.7615 2.00000
- 2 -14.9620 2.00000
- 3 -14.6266 2.00000
- 4 -14.5273 2.00000
- 5 -14.2309 2.00000
- 6 -14.1864 2.00000
- 7 -14.1458 2.00000
- 8 -14.0378 2.00000
- 9 -2.1837 2.00000
- 10 -1.8857 2.00000
- 11 -1.5905 2.00000
- 12 -1.4154 2.00000
- 13 -0.9613 2.00000
- 14 -0.8627 2.00000
- 15 -0.8446 2.00000
- 16 -0.5682 2.00000
- 17 -0.4477 2.00000
- 18 0.2626 2.00000
- 19 0.3863 2.00000
- 20 0.5141 2.00000
- 21 0.7399 2.00000
- 22 0.8179 2.00000
- 23 1.1392 2.00000
- 24 1.2697 2.00000
- 25 1.6172 2.00000
- 26 1.7075 2.00000
- 27 1.8300 2.00000
- 28 2.2122 2.00000
- 29 2.5247 2.00000
- 30 2.6116 2.00000
- 31 2.6751 2.00000
- 32 2.8836 2.00000
- 33 8.5746 0.00000
- 34 8.8078 0.00000
- 35 9.1495 0.00000
- 36 9.4679 0.00000
- 37 10.0789 0.00000
- 38 10.2144 0.00000
- 39 10.6884 0.00000
- 40 10.7703 0.00000
-
- k-point 6 : 0.3333 -0.0000 0.3333
- band No. band energies occupation
- 1 -15.4650 2.00000
- 2 -14.8952 2.00000
- 3 -14.8264 2.00000
- 4 -14.6669 2.00000
- 5 -14.2659 2.00000
- 6 -14.1818 2.00000
- 7 -14.1236 2.00000
- 8 -14.0976 2.00000
- 9 -1.7648 2.00000
- 10 -1.6321 2.00000
- 11 -1.5355 2.00000
- 12 -1.3622 2.00000
- 13 -1.1058 2.00000
- 14 -0.9162 2.00000
- 15 -0.7618 2.00000
- 16 -0.5359 2.00000
- 17 -0.3086 2.00000
- 18 -0.0015 2.00000
- 19 0.2195 2.00000
- 20 0.4682 2.00000
- 21 0.7464 2.00000
- 22 0.9357 2.00000
- 23 1.1483 2.00000
- 24 1.2366 2.00000
- 25 1.3778 2.00000
- 26 1.6133 2.00000
- 27 1.9846 2.00000
- 28 2.1354 2.00000
- 29 2.3522 2.00000
- 30 2.4678 2.00000
- 31 2.6126 2.00000
- 32 2.7399 2.00000
- 33 8.8114 0.00000
- 34 8.9593 0.00000
- 35 9.2491 0.00000
- 36 9.3166 0.00000
- 37 9.8398 0.00000
- 38 10.0835 0.00000
- 39 10.5708 0.00000
- 40 10.6794 0.00000
-
- k-point 7 : 0.0000 0.3333 0.3333
- band No. band energies occupation
- 1 -15.5944 2.00000
- 2 -14.8676 2.00000
- 3 -14.6550 2.00000
- 4 -14.5517 2.00000
- 5 -14.3496 2.00000
- 6 -14.2229 2.00000
- 7 -14.1503 2.00000
- 8 -14.0959 2.00000
- 9 -2.0101 2.00000
- 10 -1.8783 2.00000
- 11 -1.7649 2.00000
- 12 -1.3897 2.00000
- 13 -1.3300 2.00000
- 14 -0.9816 2.00000
- 15 -0.8167 2.00000
- 16 -0.7347 2.00000
- 17 -0.1964 2.00000
- 18 0.3785 2.00000
- 19 0.4610 2.00000
- 20 0.5675 2.00000
- 21 0.7121 2.00000
- 22 1.0519 2.00000
- 23 1.1733 2.00000
- 24 1.5180 2.00000
- 25 1.7964 2.00000
- 26 1.8675 2.00000
- 27 1.9256 2.00000
- 28 2.0849 2.00000
- 29 2.1546 2.00000
- 30 2.5396 2.00000
- 31 2.5441 2.00000
- 32 2.9367 2.00000
- 33 8.4065 0.00000
- 34 8.5954 0.00000
- 35 9.3087 0.00000
- 36 9.4085 0.00000
- 37 9.9348 0.00000
- 38 9.9476 0.00000
- 39 10.2445 0.00000
- 40 10.3006 0.00000
-
- k-point 8 : 0.3333 0.3333 0.3333
- band No. band energies occupation
- 1 -15.4568 2.00000
- 2 -15.0446 2.00000
- 3 -14.8050 2.00000
- 4 -14.6617 2.00000
- 5 -14.2790 2.00000
- 6 -14.2024 2.00000
- 7 -14.0317 2.00000
- 8 -14.0082 2.00000
- 9 -1.8540 2.00000
- 10 -1.6003 2.00000
- 11 -1.4877 2.00000
- 12 -1.2436 2.00000
- 13 -1.1277 2.00000
- 14 -0.9622 2.00000
- 15 -0.8316 2.00000
- 16 -0.4309 2.00000
- 17 -0.3387 2.00000
- 18 0.0453 2.00000
- 19 0.2536 2.00000
- 20 0.6531 2.00000
- 21 0.7530 2.00000
- 22 0.9349 2.00000
- 23 1.2039 2.00000
- 24 1.4019 2.00000
- 25 1.5422 2.00000
- 26 1.7301 2.00000
- 27 1.8503 2.00000
- 28 1.9820 2.00000
- 29 2.1733 2.00000
- 30 2.2774 2.00000
- 31 2.5302 2.00000
- 32 2.6482 2.00000
- 33 8.5248 0.00000
- 34 8.6366 0.00000
- 35 9.2565 0.00000
- 36 9.4617 0.00000
- 37 9.6614 0.00000
- 38 9.8849 0.00000
- 39 10.2816 0.00000
- 40 10.4796 0.00000
-
- k-point 9 : 0.0000 -0.3333 0.3333
- band No. band energies occupation
- 1 -15.3787 2.00000
- 2 -14.9601 2.00000
- 3 -14.6652 2.00000
- 4 -14.5283 2.00000
- 5 -14.5000 2.00000
- 6 -14.2806 2.00000
- 7 -14.1101 2.00000
- 8 -14.0910 2.00000
- 9 -2.0087 2.00000
- 10 -1.8053 2.00000
- 11 -1.5317 2.00000
- 12 -1.2550 2.00000
- 13 -1.2193 2.00000
- 14 -1.1191 2.00000
- 15 -0.6380 2.00000
- 16 -0.4406 2.00000
- 17 -0.2194 2.00000
- 18 -0.1235 2.00000
- 19 0.0205 2.00000
- 20 0.5572 2.00000
- 21 0.6541 2.00000
- 22 1.2227 2.00000
- 23 1.2435 2.00000
- 24 1.4274 2.00000
- 25 1.6732 2.00000
- 26 1.6970 2.00000
- 27 1.9093 2.00000
- 28 2.0117 2.00000
- 29 2.1680 2.00000
- 30 2.4297 2.00000
- 31 2.7906 2.00000
- 32 3.0192 2.00000
- 33 8.1497 0.00000
- 34 8.5848 0.00000
- 35 9.3201 0.00000
- 36 9.5512 0.00000
- 37 9.7325 0.00000
- 38 10.0399 0.00000
- 39 10.3631 0.00000
- 40 10.7146 0.00000
-
- k-point 10 : 0.3333 -0.3333 0.3333
- band No. band energies occupation
- 1 -15.2244 2.00000
- 2 -15.0261 2.00000
- 3 -14.9337 2.00000
- 4 -14.7253 2.00000
- 5 -14.2087 2.00000
- 6 -14.1738 2.00000
- 7 -14.1473 2.00000
- 8 -14.0780 2.00000
- 9 -1.8202 2.00000
- 10 -1.4748 2.00000
- 11 -1.3050 2.00000
- 12 -1.1904 2.00000
- 13 -1.1235 2.00000
- 14 -0.8912 2.00000
- 15 -0.7999 2.00000
- 16 -0.6115 2.00000
- 17 -0.2005 2.00000
- 18 0.0693 2.00000
- 19 0.3241 2.00000
- 20 0.4649 2.00000
- 21 0.7451 2.00000
- 22 0.9052 2.00000
- 23 1.0877 2.00000
- 24 1.2999 2.00000
- 25 1.4893 2.00000
- 26 1.5611 2.00000
- 27 1.7838 2.00000
- 28 1.9278 2.00000
- 29 2.0359 2.00000
- 30 2.4381 2.00000
- 31 2.4569 2.00000
- 32 2.7488 2.00000
- 33 8.2976 0.00000
- 34 8.7745 0.00000
- 35 9.1747 0.00000
- 36 9.4629 0.00000
- 37 9.7323 0.00000
- 38 9.9856 0.00000
- 39 10.3783 0.00000
- 40 10.5550 0.00000
-
-
---------------------------------------------------------------------------------------------------------
-
-
- soft charge-density along one line, spin component 1
- 0 1 2 3 4 5 6 7 8 9
- total charge-density along one line
-
- pseudopotential strength for first ion, spin component: 1
- -5.637 0.003 0.002 -0.006 0.005 -7.049 0.004 0.003
- 0.003 -5.638 0.002 0.003 0.003 0.004 -7.049 0.003
- 0.002 0.002 -5.638 -0.003 -0.002 0.003 0.003 -7.049
- -0.006 0.003 -0.003 -5.638 0.000 -0.007 0.003 -0.005
- 0.005 0.003 -0.002 0.000 -5.624 0.007 0.004 -0.003
- -7.049 0.004 0.003 -0.007 0.007 -8.796 0.005 0.004
- 0.004 -7.049 0.003 0.003 0.004 0.005 -8.795 0.004
- 0.003 0.003 -7.049 -0.005 -0.003 0.004 0.004 -8.795
- -0.007 0.003 -0.005 -7.050 0.000 -0.010 0.005 -0.006
- 0.007 0.004 -0.003 0.000 -7.032 0.009 0.006 -0.004
- -0.000 0.004 0.003 -0.001 -0.002 -0.000 0.006 0.004
- -0.001 0.007 0.006 -0.002 -0.004 -0.001 0.009 0.007
- -0.025 -0.039 -0.068 -0.020 -0.072 -0.032 -0.048 -0.084
- -0.020 0.036 -0.050 -0.029 0.020 -0.025 0.046 -0.062
- 0.082 -0.020 0.000 0.001 -0.004 0.102 -0.025 0.001
- 0.035 0.054 0.094 0.027 0.101 0.044 0.067 0.117
- 0.027 -0.052 0.070 0.039 -0.026 0.033 -0.067 0.087
- -0.115 0.027 -0.000 0.001 0.004 -0.143 0.033 -0.001
- total augmentation occupancy for first ion, spin component: 1
- 13.374 -1.362 -1.356 1.003 -3.323 -8.687 0.909 0.890 -0.670 2.218 0.035 -0.051 0.104 0.316 -0.355 0.001
- -1.362 9.145 -2.689 -1.553 0.194 0.909 -5.876 1.767 1.044 -0.155 -0.127 0.006 0.289 0.159 0.346 0.006
- -1.356 -2.689 7.893 1.945 0.721 0.891 1.765 -5.017 -1.297 -0.483 0.038 -0.168 0.447 0.287 0.111 0.008
- 1.003 -1.553 1.945 10.811 0.201 -0.668 1.043 -1.295 -6.970 -0.123 0.042 -0.027 0.335 0.253 -0.313 0.003
- -3.323 0.194 0.721 0.201 5.705 2.219 -0.154 -0.487 -0.127 -3.589 0.108 -0.072 0.258 -0.295 0.014 0.009
- -8.687 0.909 0.891 -0.668 2.219 5.686 -0.611 -0.591 0.450 -1.492 -0.018 0.031 -0.061 -0.209 0.218 -0.000
- 0.909 -5.876 1.765 1.043 -0.154 -0.611 3.803 -1.171 -0.706 0.118 0.085 -0.002 -0.186 -0.108 -0.225 -0.004
- 0.890 1.767 -5.017 -1.295 -0.487 -0.591 -1.171 3.212 0.872 0.327 -0.015 0.102 -0.282 -0.178 -0.073 -0.006
- -0.670 1.044 -1.297 -6.970 -0.127 0.450 -0.706 0.872 4.526 0.078 -0.030 0.022 -0.219 -0.166 0.206 -0.002
- 2.218 -0.155 -0.483 -0.123 -3.589 -1.492 0.118 0.327 0.078 2.270 -0.061 0.041 -0.160 0.194 -0.013 -0.006
- 0.035 -0.127 0.038 0.042 0.108 -0.018 0.085 -0.015 -0.030 -0.061 0.765 -0.651 0.167 -0.063 -0.035 -0.004
- -0.051 0.006 -0.168 -0.027 -0.072 0.031 -0.002 0.102 0.022 0.041 -0.651 0.900 -0.151 0.051 0.040 0.004
- 0.104 0.289 0.447 0.335 0.258 -0.061 -0.186 -0.282 -0.219 -0.160 0.167 -0.151 0.486 -0.020 -0.001 0.000
- 0.316 0.159 0.287 0.253 -0.295 -0.209 -0.108 -0.178 -0.166 0.194 -0.063 0.051 -0.020 0.448 0.002 0.000
- -0.355 0.346 0.111 -0.313 0.014 0.218 -0.225 -0.073 0.206 -0.013 -0.035 0.040 -0.001 0.002 0.489 0.000
- 0.001 0.006 0.008 0.003 0.009 -0.000 -0.004 -0.006 -0.002 -0.006 -0.004 0.004 0.000 0.000 0.000 0.000
- 0.003 0.004 0.008 0.008 -0.005 -0.002 -0.003 -0.005 -0.005 0.004 0.000 0.001 0.000 0.003 -0.000 -0.000
- -0.004 -0.000 0.003 -0.003 -0.004 0.003 -0.001 -0.002 0.003 0.002 0.002 -0.003 -0.000 -0.000 -0.000 -0.000
-
-
------------------------- aborting loop because EDIFF is reached ----------------------------------------
-
-
- CHARGE: cpu time 0.0420: real time 0.0421
- FORLOC: cpu time 0.0030: real time 0.0030
- FORNL : cpu time 0.0586: real time 0.0587
- STRESS: cpu time 0.9131: real time 0.9156
- FORCOR: cpu time 0.0481: real time 0.0482
- FORHAR: cpu time 0.0051: real time 0.0051
- MIXING: cpu time 0.0012: real time 0.0012
- OFIELD: cpu time 0.0001: real time 0.0001
-
- FORCE on cell =-STRESS in cart. coord. units (eV):
- Direction XX YY ZZ XY YZ ZX
- --------------------------------------------------------------------------------------
- Alpha Z 250.74326 250.74326 250.74326
- Ewald -1055.27209 -1034.16546 -1038.01866 -0.00000 -84.24052 -0.00000
- Hartree 350.42267 370.68719 376.41552 -0.00000 -27.12655 -0.00000
- E(xc) -330.58570 -330.60195 -328.80056 0.00050 0.88264 -0.01525
- Local -323.37603 -362.78994 -367.32303 -0.00000 110.74718 0.00000
- n-local -153.29953 -153.16060 -161.58365 -0.15842 -2.15646 -0.05629
- augment 61.64658 61.46696 62.57536 0.00000 0.08698 -0.00000
- Kinetic 1205.82756 1203.86508 1211.74228 -0.02494 1.44679 -0.45573
- Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
- -------------------------------------------------------------------------------------
- Total 6.10673 6.04454 5.75052 0.00000 -0.35995 0.00000
- in kB 74.37247 73.61505 70.03429 0.00000 -4.38372 0.00000
- external pressure = 72.67 kB Pullay stress = 0.00 kB
-
-
- VOLUME and BASIS-vectors are now :
- -----------------------------------------------------------------------------
- energy-cutoff : 500.00
- volume of cell : 131.55
- direct lattice vectors reciprocal lattice vectors
- 5.091731935 0.000000000 0.000000000 0.196396828 0.000000000 0.000000000
- 0.000000000 5.023921826 -0.000079481 0.000000000 0.199047158 -0.033173094
- 0.000000000 0.857092558 5.142777331 0.000000000 0.000003076 0.194446949
-
- length of vectors
- 5.091731935 5.023921826 5.213709459 0.196396828 0.201792531 0.194446949
-
-
- FORCES acting on ions
- electron-ion (+dipol) ewald-force non-local-force convergence-correction
- -----------------------------------------------------------------------------------------------
- 0.891E+01 -.225E+01 0.133E+02 -.866E+01 0.922E+00 -.126E+02 -.413E+00 0.174E+01 -.975E+00 -.419E-04 0.227E-03 -.412E-04
- 0.891E+01 0.225E+01 -.133E+02 -.866E+01 -.922E+00 0.126E+02 -.413E+00 -.174E+01 0.975E+00 -.419E-04 -.227E-03 0.412E-04
- -.891E+01 -.225E+01 0.133E+02 0.866E+01 0.922E+00 -.126E+02 0.413E+00 0.174E+01 -.975E+00 0.419E-04 0.227E-03 -.412E-04
- -.891E+01 0.225E+01 -.133E+02 0.866E+01 -.922E+00 0.126E+02 0.413E+00 -.174E+01 0.975E+00 0.419E-04 -.227E-03 0.412E-04
- -.958E+01 -.269E+02 0.452E+01 0.938E+01 0.322E+02 -.327E+01 0.190E+00 -.523E+01 -.121E+01 -.228E-04 -.408E-03 -.761E-04
- -.958E+01 0.269E+02 -.452E+01 0.938E+01 -.322E+02 0.327E+01 0.190E+00 0.523E+01 0.121E+01 -.228E-04 0.408E-03 0.761E-04
- 0.101E+02 0.117E+02 -.232E+02 -.105E+02 -.129E+02 0.266E+02 0.407E+00 0.113E+01 -.334E+01 0.261E-04 0.914E-04 -.324E-03
- 0.101E+02 -.117E+02 0.232E+02 -.105E+02 0.129E+02 -.266E+02 0.407E+00 -.113E+01 0.334E+01 0.261E-04 -.914E-04 0.324E-03
- -.101E+02 -.117E+02 0.232E+02 0.105E+02 0.129E+02 -.266E+02 -.407E+00 -.113E+01 0.334E+01 -.261E-04 -.914E-04 0.324E-03
- -.101E+02 0.117E+02 -.232E+02 0.105E+02 -.129E+02 0.266E+02 -.407E+00 0.113E+01 -.334E+01 -.261E-04 0.914E-04 -.324E-03
- 0.958E+01 -.269E+02 0.452E+01 -.938E+01 0.322E+02 -.327E+01 -.190E+00 -.523E+01 -.121E+01 0.228E-04 -.408E-03 -.761E-04
- 0.958E+01 0.269E+02 -.452E+01 -.938E+01 -.322E+02 0.327E+01 -.190E+00 0.523E+01 0.121E+01 0.228E-04 0.408E-03 0.761E-04
- -----------------------------------------------------------------------------------------------
- 0.168E-09 -.542E-09 -.330E-09 0.160E-13 -.711E-14 0.124E-13 0.833E-16 0.888E-15 -.222E-15 -.508E-13 -.332E-13 0.217E-13
-
-
- POSITION TOTAL-FORCE (eV/Angst)
- -----------------------------------------------------------------------------------
- 2.76422 4.14748 1.50037 -0.059786 0.151222 -0.085196
- 0.21835 1.30499 1.07094 -0.059786 -0.151222 0.085196
- 4.87338 4.57603 4.07176 0.059786 0.151222 -0.085196
- 2.32752 1.73353 3.64233 0.059786 -0.151222 0.085196
- 3.85655 0.67027 2.45893 -0.008711 0.112966 0.037362
- 1.31069 4.78220 0.11238 -0.008711 -0.112966 -0.037362
- 4.23542 2.98966 0.79342 -0.000366 -0.030820 0.075334
- 1.68956 2.46281 1.77789 -0.000366 0.030820 -0.075334
- 0.85631 2.89135 4.34928 0.000366 0.030820 -0.075334
- 3.40218 3.41821 3.36480 0.000366 -0.030820 0.075334
- 3.78104 1.09881 5.03032 0.008711 0.112966 0.037362
- 1.23518 5.21075 2.68377 0.008711 -0.112966 -0.037362
- -----------------------------------------------------------------------------------
- total drift: 0.000000 -0.000000 -0.000000
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
- ---------------------------------------------------
- free energy TOTEN = -347.81221934 eV
-
- energy without entropy= -347.81221934 energy(sigma->0) = -347.81221934
-
-
-
---------------------------------------------------------------------------------------------------------
-
-
- POTLOK: cpu time 0.0643: real time 0.0645
-
-
---------------------------------------------------------------------------------------------------------
-
-
- LOOP+: cpu time 7.7989: real time 8.2230
- 4ORBIT: cpu time 0.0000: real time 0.0000
-
- total amount of memory used by VASP MPI-rank0 36758. kBytes
-=======================================================================
-
- base : 30000. kBytes
- nonl-proj : 1290. kBytes
- fftplans : 1345. kBytes
- grid : 2665. kBytes
- one-center: 31. kBytes
- wavefun : 1427. kBytes
-
-
-
- General timing and accounting informations for this job:
- ========================================================
-
- Total CPU time used (sec): 8.418
- User time (sec): 8.380
- System time (sec): 0.038
- Elapsed time (sec): 9.289
-
- Maximum memory used (kb): 53124.
- Average memory used (kb): 0.
-
- Minor page faults: 13771
- Major page faults: 0
- Voluntary context switches: 274
diff --git a/mace-bench/3rdparty/SevenNet/example_inputs/md_parallel_example/deployed_parallel/deployed_parallel_0.pt b/mace-bench/3rdparty/SevenNet/example_inputs/md_parallel_example/deployed_parallel/deployed_parallel_0.pt
deleted file mode 100644
index 2e53f4ed924a6b5b905ad0fd40aae0847f82a80c..0000000000000000000000000000000000000000
Binary files a/mace-bench/3rdparty/SevenNet/example_inputs/md_parallel_example/deployed_parallel/deployed_parallel_0.pt and /dev/null differ
diff --git a/mace-bench/3rdparty/SevenNet/example_inputs/md_parallel_example/deployed_parallel/deployed_parallel_1.pt b/mace-bench/3rdparty/SevenNet/example_inputs/md_parallel_example/deployed_parallel/deployed_parallel_1.pt
deleted file mode 100644
index d2c562f10acf1009f9bf776dacd77a248ffbb481..0000000000000000000000000000000000000000
Binary files a/mace-bench/3rdparty/SevenNet/example_inputs/md_parallel_example/deployed_parallel/deployed_parallel_1.pt and /dev/null differ
diff --git a/mace-bench/3rdparty/SevenNet/example_inputs/md_parallel_example/deployed_parallel/deployed_parallel_2.pt b/mace-bench/3rdparty/SevenNet/example_inputs/md_parallel_example/deployed_parallel/deployed_parallel_2.pt
deleted file mode 100644
index 00dfb9949d4ce5e0ee99d68cc4172698bde66b95..0000000000000000000000000000000000000000
Binary files a/mace-bench/3rdparty/SevenNet/example_inputs/md_parallel_example/deployed_parallel/deployed_parallel_2.pt and /dev/null differ
diff --git a/mace-bench/3rdparty/SevenNet/example_inputs/md_parallel_example/deployed_parallel/deployed_parallel_3.pt b/mace-bench/3rdparty/SevenNet/example_inputs/md_parallel_example/deployed_parallel/deployed_parallel_3.pt
deleted file mode 100644
index f0056b9b001acc4d0c48668a86485d914e8bc20e..0000000000000000000000000000000000000000
Binary files a/mace-bench/3rdparty/SevenNet/example_inputs/md_parallel_example/deployed_parallel/deployed_parallel_3.pt and /dev/null differ
diff --git a/mace-bench/3rdparty/SevenNet/example_inputs/md_parallel_example/in.lmp b/mace-bench/3rdparty/SevenNet/example_inputs/md_parallel_example/in.lmp
deleted file mode 100644
index 1de11bccea88fdd5933af99bb10eec333290b0bc..0000000000000000000000000000000000000000
--- a/mace-bench/3rdparty/SevenNet/example_inputs/md_parallel_example/in.lmp
+++ /dev/null
@@ -1,44 +0,0 @@
-#--------------------------- Simulation variables -----------------------------#
-
- # Simulation control parameters.
- variable T equal 500
-
- # Simulation steps (t_eq)
- variable t_eq equal 100
- variable output equal 1 #freq to print output
- variable dumpstep equal 1
-
-#------------------------------------------------------------------------------#
-
-
-#---------------------------- Atomic setup ------------------------------------#
- units metal
- boundary p p p
- # Create atoms.
- box tilt large
- read_data ./res.dat
- replicate 2 2 2
-
- # Define interatomic potential.
- pair_style e3gnn/parallel
- # The order of element should be the same as the order of elements in the data file (type)
- # * * {number of deployed parallel models} {path to deployed parallel models} {elements}
- pair_coeff * * 4 ./deployed_parallel Hf O
-
- timestep 0.002
-
-#----------------------------- Run simulation ---------------------------------#
-
- # Setup output
- thermo ${output}
- thermo_style custom step tpcpu pe ke vol press temp
- dump mydump all custom 1 dump.traj id type x y z fx fy fz
- dump_modify mydump sort id
-
- fix f1 all nve
- fix comfix all momentum 1 linear 1 1 1
- velocity all create ${T} 1 dist gaussian mom yes
-
- run 5
-
-#------------------------------------------------------------------------------#
diff --git a/mace-bench/3rdparty/SevenNet/example_inputs/md_parallel_example/res.dat b/mace-bench/3rdparty/SevenNet/example_inputs/md_parallel_example/res.dat
deleted file mode 100644
index 5848bcb2e8a38d8167ee53c595c2072efd83bd93..0000000000000000000000000000000000000000
--- a/mace-bench/3rdparty/SevenNet/example_inputs/md_parallel_example/res.dat
+++ /dev/null
@@ -1,114 +0,0 @@
-# generated from poscar module (Converted from VASP)
-
-96 atoms
-2 atom types
-
-0.00000000 10.12978631 xlo xhi
-0.00000000 10.37111894 ylo yhi
-0.00000000 10.26314330 zlo zhi
-
- 1.73035484 0.00000000 0.00000000 xy xz yz
-
-Masses
-
-1 178.490000
-2 16.000000
-
-Atoms
-
- 1 1 10.07858846 8.73752520 7.46334159
- 2 1 9.43739481 3.62108575 2.41757962
- 3 1 8.95522965 1.01658239 0.30135971
- 4 1 10.05681289 8.87631272 2.35008881
- 5 1 9.75638582 6.30304558 0.18303097
- 6 1 8.91443797 1.06674577 5.54199800
- 7 1 9.79081409 6.26490552 5.22104118
- 8 1 4.41792703 3.81788503 2.39528244
- 9 1 2.17257241 4.11562894 4.98715163
- 10 1 1.66417958 1.51957159 2.91326352
- 11 1 5.17465464 8.94063393 2.34565890
- 12 1 2.85135280 9.31925586 4.96912733
- 13 1 5.06412333 8.89798173 7.34081071
- 14 1 2.43171878 6.73610078 7.90086842
- 15 1 4.79358115 6.33415175 5.30470215
- 16 1 4.38083973 3.71776573 7.50514775
- 17 1 2.16740031 4.19218670 10.14985882
- 18 1 1.72740111 1.53804994 8.11741499
- 19 1 3.81409500 1.12760478 5.36341140
- 20 1 2.91124600 9.28502610 10.05473353
- 21 1 2.43508812 6.79222574 2.84272933
- 22 1 4.63828767 6.35818290 0.06495312
- 23 1 3.96862029 1.21993115 0.31149240
- 24 1 7.95945527 9.30919854 9.99874912
- 25 1 7.20953615 4.10124686 10.06760490
- 26 1 7.97413259 9.31020496 4.88564505
- 27 1 7.48292324 6.67094881 2.71417363
- 28 1 7.22354435 4.09214379 4.91151391
- 29 1 6.77110223 1.50790865 2.82107672
- 30 1 7.60040235 6.67278986 7.89547614
- 31 1 9.41001699 3.69515647 7.55969566
- 32 1 6.77374601 1.50559611 7.98091486
- 33 2 10.09033948 1.85325366 6.96757279
- 34 2 10.99511263 7.08138493 6.69600728
- 35 2 11.28967512 9.60939027 6.04904275
- 36 2 10.78802723 6.95960696 1.75182521
- 37 2 8.32036165 2.47159112 3.91830180
- 38 2 10.07211065 1.65854646 1.87162718
- 39 2 10.48460341 4.35174196 0.83957607
- 40 2 9.58543540 10.25525675 3.81736961
- 41 2 9.15581971 7.61785575 3.82383341
- 42 2 11.28280065 9.42551408 0.89622391
- 43 2 10.61871694 4.46990764 6.09305074
- 44 2 3.63623823 5.03045204 3.82116882
- 45 2 3.22065417 2.54566037 3.96054713
- 46 2 5.13228413 1.96508633 1.75400085
- 47 2 0.49972311 0.85950986 4.41955106
- 48 2 4.49795126 10.25514684 3.94724065
- 49 2 4.08831630 7.74684459 3.86494489
- 50 2 5.90127151 7.07173966 1.66530214
- 51 2 6.32939463 9.71904813 0.93714394
- 52 2 5.44334962 4.45855194 0.80863483
- 53 2 3.54898001 7.91810753 6.27738026
- 54 2 3.21454568 5.33370189 6.39780696
- 55 2 4.08744202 7.79255573 8.94430580
- 56 2 5.89610679 7.08975961 6.71713664
- 57 2 1.22356400 5.98776133 9.31853387
- 58 2 6.36149555 9.67586631 6.06078686
- 59 2 3.62496983 5.17884441 8.87967862
- 60 2 2.79091790 2.70312051 6.50630496
- 61 2 2.20642369 0.12199325 6.50943225
- 62 2 3.36642075 2.52335751 9.09596150
- 63 2 5.04873139 1.85222299 6.87617402
- 64 2 0.50463414 0.78101050 9.52304998
- 65 2 0.95275450 3.34556660 8.69553848
- 66 2 5.46251140 4.47527874 6.00302102
- 67 2 4.49817894 10.30428629 8.95760259
- 68 2 1.73952474 8.56368775 8.58555417
- 69 2 3.62337333 7.98128068 1.17332847
- 70 2 3.16118634 5.40721734 1.22906859
- 71 2 1.31418904 5.97276567 4.19215008
- 72 2 2.79848347 2.74889192 1.27175505
- 73 2 2.29397766 0.16984188 1.46074130
- 74 2 0.96707618 3.44188647 3.47135866
- 75 2 1.75476287 8.54415321 3.43405286
- 76 2 9.58968370 10.11019896 9.02264863
- 77 2 9.12010305 7.60109276 8.90873480
- 78 2 8.21690550 5.34991345 1.37662298
- 79 2 6.43083748 5.94959474 4.24019201
- 80 2 8.69454708 4.99651781 3.88811596
- 81 2 7.96833563 2.69478887 1.20584684
- 82 2 7.33313963 0.16345962 1.36457040
- 83 2 5.57830829 0.81411424 4.28350294
- 84 2 6.12969978 3.45445964 3.35501959
- 85 2 8.55281287 7.89834015 1.15270373
- 86 2 6.84047748 8.56744003 3.45602018
- 87 2 7.33002089 0.08127731 6.53509276
- 88 2 5.55795729 0.84809385 9.39286244
- 89 2 8.58051171 7.87084401 6.29048766
- 90 2 8.28348300 5.22136388 6.47631887
- 91 2 6.42127905 6.05984919 9.37655897
- 92 2 6.82699499 8.52585391 8.47852948
- 93 2 8.68865624 5.09200133 8.99426977
- 94 2 7.84842127 2.70204335 6.42490863
- 95 2 8.25796997 2.46457586 9.01312304
- 96 2 6.08861225 3.44495302 8.57088233
diff --git a/mace-bench/3rdparty/SevenNet/example_inputs/md_serial_example/deployed_serial.pt b/mace-bench/3rdparty/SevenNet/example_inputs/md_serial_example/deployed_serial.pt
deleted file mode 100644
index bbe998d0435752927010c9a7965b66f504e9cfd8..0000000000000000000000000000000000000000
Binary files a/mace-bench/3rdparty/SevenNet/example_inputs/md_serial_example/deployed_serial.pt and /dev/null differ
diff --git a/mace-bench/3rdparty/SevenNet/example_inputs/md_serial_example/in.lmp b/mace-bench/3rdparty/SevenNet/example_inputs/md_serial_example/in.lmp
deleted file mode 100644
index 93996e581076540c437e2db48f40d2ecbbee8c4c..0000000000000000000000000000000000000000
--- a/mace-bench/3rdparty/SevenNet/example_inputs/md_serial_example/in.lmp
+++ /dev/null
@@ -1,44 +0,0 @@
-#--------------------------- Simulation variables -----------------------------#
-
- # Simulation control parameters.
- variable T equal 500
-
- # Simulation steps (t_eq)
- variable t_eq equal 100
- variable output equal 1 #freq to print output
- variable dumpstep equal 1
-
-#------------------------------------------------------------------------------#
-
-
-#---------------------------- Atomic setup ------------------------------------#
- units metal
- boundary p p p
- # Create atoms.
- box tilt large
- read_data ./res.dat
- replicate 2 2 2
-
- # Define interatomic potential.
- pair_style e3gnn
- # The order of element should be the same as the order of elements in the data file (type)
- # * * {path to deployed serial model} {elements}
- pair_coeff * * ./deployed_serial.pt Hf O
-
- timestep 0.002
-
-#----------------------------- Run simulation ---------------------------------#
-
- # Setup output
- thermo ${output} #because it is realaxation
- thermo_style custom step tpcpu pe ke vol press temp #record these value (custom setting)
- dump mydump all custom 1 dump.traj id type x y z fx fy fz
- dump_modify mydump sort id
-
- fix f1 all nve
- fix comfix all momentum 1 linear 1 1 1
- velocity all create ${T} 1 dist gaussian mom yes
-
- run 5
-
-#------------------------------------------------------------------------------#
diff --git a/mace-bench/3rdparty/SevenNet/example_inputs/md_serial_example/res.dat b/mace-bench/3rdparty/SevenNet/example_inputs/md_serial_example/res.dat
deleted file mode 100644
index 5848bcb2e8a38d8167ee53c595c2072efd83bd93..0000000000000000000000000000000000000000
--- a/mace-bench/3rdparty/SevenNet/example_inputs/md_serial_example/res.dat
+++ /dev/null
@@ -1,114 +0,0 @@
-# generated from poscar module (Converted from VASP)
-
-96 atoms
-2 atom types
-
-0.00000000 10.12978631 xlo xhi
-0.00000000 10.37111894 ylo yhi
-0.00000000 10.26314330 zlo zhi
-
- 1.73035484 0.00000000 0.00000000 xy xz yz
-
-Masses
-
-1 178.490000
-2 16.000000
-
-Atoms
-
- 1 1 10.07858846 8.73752520 7.46334159
- 2 1 9.43739481 3.62108575 2.41757962
- 3 1 8.95522965 1.01658239 0.30135971
- 4 1 10.05681289 8.87631272 2.35008881
- 5 1 9.75638582 6.30304558 0.18303097
- 6 1 8.91443797 1.06674577 5.54199800
- 7 1 9.79081409 6.26490552 5.22104118
- 8 1 4.41792703 3.81788503 2.39528244
- 9 1 2.17257241 4.11562894 4.98715163
- 10 1 1.66417958 1.51957159 2.91326352
- 11 1 5.17465464 8.94063393 2.34565890
- 12 1 2.85135280 9.31925586 4.96912733
- 13 1 5.06412333 8.89798173 7.34081071
- 14 1 2.43171878 6.73610078 7.90086842
- 15 1 4.79358115 6.33415175 5.30470215
- 16 1 4.38083973 3.71776573 7.50514775
- 17 1 2.16740031 4.19218670 10.14985882
- 18 1 1.72740111 1.53804994 8.11741499
- 19 1 3.81409500 1.12760478 5.36341140
- 20 1 2.91124600 9.28502610 10.05473353
- 21 1 2.43508812 6.79222574 2.84272933
- 22 1 4.63828767 6.35818290 0.06495312
- 23 1 3.96862029 1.21993115 0.31149240
- 24 1 7.95945527 9.30919854 9.99874912
- 25 1 7.20953615 4.10124686 10.06760490
- 26 1 7.97413259 9.31020496 4.88564505
- 27 1 7.48292324 6.67094881 2.71417363
- 28 1 7.22354435 4.09214379 4.91151391
- 29 1 6.77110223 1.50790865 2.82107672
- 30 1 7.60040235 6.67278986 7.89547614
- 31 1 9.41001699 3.69515647 7.55969566
- 32 1 6.77374601 1.50559611 7.98091486
- 33 2 10.09033948 1.85325366 6.96757279
- 34 2 10.99511263 7.08138493 6.69600728
- 35 2 11.28967512 9.60939027 6.04904275
- 36 2 10.78802723 6.95960696 1.75182521
- 37 2 8.32036165 2.47159112 3.91830180
- 38 2 10.07211065 1.65854646 1.87162718
- 39 2 10.48460341 4.35174196 0.83957607
- 40 2 9.58543540 10.25525675 3.81736961
- 41 2 9.15581971 7.61785575 3.82383341
- 42 2 11.28280065 9.42551408 0.89622391
- 43 2 10.61871694 4.46990764 6.09305074
- 44 2 3.63623823 5.03045204 3.82116882
- 45 2 3.22065417 2.54566037 3.96054713
- 46 2 5.13228413 1.96508633 1.75400085
- 47 2 0.49972311 0.85950986 4.41955106
- 48 2 4.49795126 10.25514684 3.94724065
- 49 2 4.08831630 7.74684459 3.86494489
- 50 2 5.90127151 7.07173966 1.66530214
- 51 2 6.32939463 9.71904813 0.93714394
- 52 2 5.44334962 4.45855194 0.80863483
- 53 2 3.54898001 7.91810753 6.27738026
- 54 2 3.21454568 5.33370189 6.39780696
- 55 2 4.08744202 7.79255573 8.94430580
- 56 2 5.89610679 7.08975961 6.71713664
- 57 2 1.22356400 5.98776133 9.31853387
- 58 2 6.36149555 9.67586631 6.06078686
- 59 2 3.62496983 5.17884441 8.87967862
- 60 2 2.79091790 2.70312051 6.50630496
- 61 2 2.20642369 0.12199325 6.50943225
- 62 2 3.36642075 2.52335751 9.09596150
- 63 2 5.04873139 1.85222299 6.87617402
- 64 2 0.50463414 0.78101050 9.52304998
- 65 2 0.95275450 3.34556660 8.69553848
- 66 2 5.46251140 4.47527874 6.00302102
- 67 2 4.49817894 10.30428629 8.95760259
- 68 2 1.73952474 8.56368775 8.58555417
- 69 2 3.62337333 7.98128068 1.17332847
- 70 2 3.16118634 5.40721734 1.22906859
- 71 2 1.31418904 5.97276567 4.19215008
- 72 2 2.79848347 2.74889192 1.27175505
- 73 2 2.29397766 0.16984188 1.46074130
- 74 2 0.96707618 3.44188647 3.47135866
- 75 2 1.75476287 8.54415321 3.43405286
- 76 2 9.58968370 10.11019896 9.02264863
- 77 2 9.12010305 7.60109276 8.90873480
- 78 2 8.21690550 5.34991345 1.37662298
- 79 2 6.43083748 5.94959474 4.24019201
- 80 2 8.69454708 4.99651781 3.88811596
- 81 2 7.96833563 2.69478887 1.20584684
- 82 2 7.33313963 0.16345962 1.36457040
- 83 2 5.57830829 0.81411424 4.28350294
- 84 2 6.12969978 3.45445964 3.35501959
- 85 2 8.55281287 7.89834015 1.15270373
- 86 2 6.84047748 8.56744003 3.45602018
- 87 2 7.33002089 0.08127731 6.53509276
- 88 2 5.55795729 0.84809385 9.39286244
- 89 2 8.58051171 7.87084401 6.29048766
- 90 2 8.28348300 5.22136388 6.47631887
- 91 2 6.42127905 6.05984919 9.37655897
- 92 2 6.82699499 8.52585391 8.47852948
- 93 2 8.68865624 5.09200133 8.99426977
- 94 2 7.84842127 2.70204335 6.42490863
- 95 2 8.25796997 2.46457586 9.01312304
- 96 2 6.08861225 3.44495302 8.57088233
diff --git a/mace-bench/3rdparty/SevenNet/example_inputs/training/input_full.yaml b/mace-bench/3rdparty/SevenNet/example_inputs/training/input_full.yaml
deleted file mode 100644
index 9528d7b66ef226e14ca79b11706e37814476cf92..0000000000000000000000000000000000000000
--- a/mace-bench/3rdparty/SevenNet/example_inputs/training/input_full.yaml
+++ /dev/null
@@ -1,93 +0,0 @@
-# Example input.yaml for training SevenNet.
-# '*' signifies default. You can check log.sevenn for defaults.
-
-model:
- chemical_species: 'Auto' # Elements model should know. [ 'Univ' | 'Auto' | manual_user_input ]
- cutoff: 5.0 # Cutoff radius in Angstroms. If two atoms are within the cutoff, they are connected.
- channel: 32 # The multiplicity(channel) of node features.
- lmax: 2 # Maximum order of irreducible representations (rotation order).
- num_convolution_layer: 3 # The number of message passing layers.
-
- #irreps_manual: # Manually set irreps of the model in each layer
- #- "128x0e"
- #- "128x0e+64x1e+32x2e"
- #- "128x0e+64x1e+32x2e"
- #- "128x0e+64x1e+32x2e"
- #- "128x0e+64x1e+32x2e"
- #- "128x0e"
-
- weight_nn_hidden_neurons: [64, 64] # Hidden neurons in convolution weight neural network
- radial_basis: # Function and its parameters to encode radial distance
- radial_basis_name: 'bessel' # Only 'bessel' is currently supported
- bessel_basis_num: 8
-
- cutoff_function: # Envelop function, multiplied to radial_basis functions to init edge features
- cutoff_function_name: 'poly_cut' # {'poly_cut' and 'poly_cut_p_value'} or {'XPLOR' and 'cutoff_on'}
- poly_cut_p_value: 6
-
- act_gate: {'e': 'silu', 'o': 'tanh'} # Equivalent to 'nonlinearity_gates' in nequip
- act_scalar: {'e': 'silu', 'o': 'tanh'} # Equivalent to 'nonlinearity_scalars' in nequip
-
- is_parity: False # Pairy True (E(3) group) or False (to SE(3) group)
-
- self_connection_type: 'nequip' # Default is 'nequip'. 'linear' is used for SevenNet-0. I recommend 'linear' for 'Univ' chemical_species
-
- conv_denominator: "avg_num_neigh" # Valid options are "avg_num_neigh*", "sqrt_avg_num_neigh", or float
- train_denominator: False # Enable training for denominator in convolution layer
- train_shift_scale: False # Enable training for shift & scale in output layer
-
-train:
- random_seed: 1
- is_train_stress: True # Includes stress in the loss function
- epoch: 200 # Ends training after this number of epochs
-
- #loss: 'Huber' # Default is 'mse' (mean squared error)
- #loss_param:
- #delta: 0.01
-
- # Each optimizer and scheduler have different available parameters.
- # You can refer to sevenn/train/optim.py for supporting optimizer & schedulers
- optimizer: 'adam' # Options available are 'sgd', 'adagrad', 'adam', 'adamw', 'radam'
- optim_param:
- lr: 0.005
- scheduler: 'exponentiallr' # 'steplr', 'multisteplr', 'exponentiallr', 'cosineannealinglr', 'reducelronplateau', 'linearlr'
- scheduler_param:
- gamma: 0.99
-
- force_loss_weight: 0.1 # Coefficient for force loss
- stress_loss_weight: 1e-06 # Coefficient for stress loss (to kbar unit)
-
- per_epoch: 10 # Generate checkpoints every this epoch
-
- # ['target y', 'metric']
- # Target y: TotalEnergy, Energy, Force, Stress, Stress_GPa, TotalLoss
- # Metric : RMSE, MAE, or Loss
- error_record:
- - ['Energy', 'RMSE']
- - ['Force', 'RMSE']
- - ['Stress', 'RMSE']
- - ['TotalLoss', 'None']
-
- # Continue training model from given checkpoint, or pre-trained model checkpoint for fine-tuning
- #continue:
- #checkpoint: 'checkpoint_best.pth' # Checkpoint of pre-trained model or a model want to continue training.
- #reset_optimizer: False # Set True for fine-tuning
- #reset_scheduler: False # Set True for fine-tuning
-
-data:
- batch_size: 4 # Per GPU batch size.
- data_divide_ratio: 0.1 # Split dataset into training and validation sets by this ratio
-
- shift: 'per_atom_energy_mean' # One of 'per_atom_energy_mean*', 'elemwise_reference_energies', float
- scale: 'force_rms' # One of 'force_rms*', 'per_atom_energy_std', float
-
- # SevenNet automatically matches data format from its filename.
- # For those not `structure_list` or `.pt` files, assumes it is ASE readable
- # In this case, below arguments are directly passed to `ase.io.read`
- data_format_args:
- index: ':' # see `https://wiki.fysik.dtu.dk/ase/ase/io/io.html` for more valid arguments
-
- # validset is needed if you want '_best.pth' during training. If not, both validset and testset is optional.
- load_trainset_path: ['./structure_list'] # Example of using ase as data_format, support multiple files and expansion(*)
- #load_validset_path: ['./valid.extxyz']
- #load_testset_path: ['./sevenn_data/mydata.pt'] # Graph can be preprocessed using `sevenn_graph_build` and accessible like this
diff --git a/mace-bench/3rdparty/SevenNet/example_inputs/training/structure_list b/mace-bench/3rdparty/SevenNet/example_inputs/training/structure_list
deleted file mode 100644
index da4ff887cc6f50dce75c2d268c09e20764427689..0000000000000000000000000000000000000000
--- a/mace-bench/3rdparty/SevenNet/example_inputs/training/structure_list
+++ /dev/null
@@ -1,6 +0,0 @@
-[label_1]
-../data/label_1/OUTCAR_{1..5} :
-../data/label_1/OUTCAR_{1..5} :
-[label_2]
-../data/label_2/OUTCAR_{6..10} :
-../data/label_2/OUTCAR_{6..10} :
diff --git a/mace-bench/3rdparty/SevenNet/pyproject.toml b/mace-bench/3rdparty/SevenNet/pyproject.toml
deleted file mode 100644
index 339146cf7a7cb01f537f101d8a78ea2713f3e231..0000000000000000000000000000000000000000
--- a/mace-bench/3rdparty/SevenNet/pyproject.toml
+++ /dev/null
@@ -1,89 +0,0 @@
-[project]
-name = "sevenn"
-version = "0.11.1.dev3"
-authors = [
- { name = "Yutack Park", email = "parkyutack@snu.ac.kr" },
- { name = "Haekwan Jeon", email = "haekwan98@snu.ac.kr" },
- { name = "Jaesun Kim" },
- { name = "Gijin Kim" },
- { name = "Hyungmin An" },
-]
-description = "Scalable EquiVariance Enabled Neural Network"
-readme = "README.md"
-license = { file = "LICENSE" }
-requires-python = ">=3.8"
-classifiers = [
- "Programming Language :: Python :: 3",
- "License :: OSI Approved :: GNU General Public License v3 (GPLv3)",
- "Operating System :: POSIX :: Linux",
-]
-dependencies = [
- "ase",
- "braceexpand",
- "pyyaml",
- "e3nn>=0.5.0",
- "tqdm",
- "scikit-learn",
- "torch_geometric>=2.5.0",
- "numpy",
- "matscipy",
- "pandas",
- "requests",
- "setuptools>=61.0"
-]
-[project.optional-dependencies]
-test = ["pytest", "pytest-cov>=5"]
-cueq12 = ["cuequivariance>=0.4.0; python_version >= '3.10'", "cuequivariance-torch>=0.4.0; python_version >= '3.10'", "cuequivariance-ops-torch-cu12; python_version >= '3.10'"]
-cueq11 = ["cuequivariance>=0.4.0; python_version >= '3.10'", "cuequivariance-torch>=0.4.0; python_version >= '3.10'", "cuequivariance-ops-torch-cu11; python_version >= '3.10'"]
-
-[project.scripts]
-sevenn = "sevenn.main.sevenn:main"
-sevenn_get_model = "sevenn.main.sevenn_get_model:main"
-sevenn_graph_build = "sevenn.main.sevenn_graph_build:main"
-sevenn_inference = "sevenn.main.sevenn_inference:main"
-sevenn_patch_lammps = "sevenn.main.sevenn_patch_lammps:main"
-sevenn_preset = "sevenn.main.sevenn_preset:main"
-sevenn_cp = "sevenn.main.sevenn_cp:main"
-
-[project.urls]
-Homepage = "https://github.com/MDIL-SNU/SevenNet"
-Issues = "https://github.com/MDIL-SNU/SevenNet/issues"
-
-[build-system]
-build-backend = "setuptools.build_meta"
-requires = ["setuptools>=61.0"]
-
-[tool.setuptools.package-data]
-sevenn = [
- "logo_ascii",
- "*.so",
- "pair_e3gnn/*.cpp",
- "pair_e3gnn/*.h",
- "pair_e3gnn/*.cu",
- "pair_e3gnn/patch_lammps.sh",
- "presets/*.yaml",
- "pretrained_potentials/SevenNet_0__11Jul2024/checkpoint_sevennet_0.pth",
- "pretrained_potentials/SevenNet_0__22May2024/checkpoint_sevennet_0.pth",
- "pretrained_potentials/SevenNet_l3i5/checkpoint_l3i5.pth",
- "pretrained_potentials/SevenNet_MF_0/checkpoint_sevennet_mf_0.pth",
- "py.typed",
-]
-
-[tool.setuptools.packages.find]
-include = ["sevenn*"]
-exclude = ["tests*", "example_inputs*", ]
-
-[tool.pytest.ini_options]
-log_cli = true
-log_cli_format = "%(asctime)s [%(levelname)8s] %(message)s (%(filename)s:%(lineno)s)"
-log_cli_date_format = "%Y-%m-%d %H:%M:%S"
-
-[tool.ruff]
-line-length = 85
-
-[tool.ruff.lint]
-extend-select = ["E501"]
-
-[tool.ruff.format]
-quote-style = "single"
-docstring-code-format = true
diff --git a/mace-bench/3rdparty/SevenNet/setup.cfg b/mace-bench/3rdparty/SevenNet/setup.cfg
deleted file mode 100644
index 83ac02721e5728b1e2fcb3b41899fff34b0c37be..0000000000000000000000000000000000000000
--- a/mace-bench/3rdparty/SevenNet/setup.cfg
+++ /dev/null
@@ -1,14 +0,0 @@
-[flake8]
-max-line-length = 85
-max-complexity = 12
-select = C,E,F,W,B,B950
-ignore = F401, W503, W605, E741, E203, C901, E722
-
-[isort]
-multi_line_output=3
-include_trailing_comma=True
-force_grid_wrap=0
-use_parentheses=True
-line_length=80
-known_third_party=ase,braceexpand,e3nn,numpy,packaging,pandas,pytest,requests,sklearn,torch,torch_geometric,tqdm,yaml
-known_first_party=
diff --git a/mace-bench/3rdparty/SevenNet/sevenn.egg-info/PKG-INFO b/mace-bench/3rdparty/SevenNet/sevenn.egg-info/PKG-INFO
deleted file mode 100644
index 60e4f60e2314b71db75a807757a40b45d04daa95..0000000000000000000000000000000000000000
--- a/mace-bench/3rdparty/SevenNet/sevenn.egg-info/PKG-INFO
+++ /dev/null
@@ -1,1101 +0,0 @@
-Metadata-Version: 2.4
-Name: sevenn
-Version: 0.11.1.dev3
-Summary: Scalable EquiVariance Enabled Neural Network
-Author: Jaesun Kim, Gijin Kim, Hyungmin An
-Author-email: Yutack Park , Haekwan Jeon
-License: GNU GENERAL PUBLIC LICENSE
- Version 3, 29 June 2007
-
- Copyright (C) 2007 Free Software Foundation, Inc.
- Everyone is permitted to copy and distribute verbatim copies
- of this license document, but changing it is not allowed.
-
- Preamble
-
- The GNU General Public License is a free, copyleft license for
- software and other kinds of works.
-
- The licenses for most software and other practical works are designed
- to take away your freedom to share and change the works. By contrast,
- the GNU General Public License is intended to guarantee your freedom to
- share and change all versions of a program--to make sure it remains free
- software for all its users. We, the Free Software Foundation, use the
- GNU General Public License for most of our software; it applies also to
- any other work released this way by its authors. You can apply it to
- your programs, too.
-
- When we speak of free software, we are referring to freedom, not
- price. Our General Public Licenses are designed to make sure that you
- have the freedom to distribute copies of free software (and charge for
- them if you wish), that you receive source code or can get it if you
- want it, that you can change the software or use pieces of it in new
- free programs, and that you know you can do these things.
-
- To protect your rights, we need to prevent others from denying you
- these rights or asking you to surrender the rights. Therefore, you have
- certain responsibilities if you distribute copies of the software, or if
- you modify it: responsibilities to respect the freedom of others.
-
- For example, if you distribute copies of such a program, whether
- gratis or for a fee, you must pass on to the recipients the same
- freedoms that you received. You must make sure that they, too, receive
- or can get the source code. And you must show them these terms so they
- know their rights.
-
- Developers that use the GNU GPL protect your rights with two steps:
- (1) assert copyright on the software, and (2) offer you this License
- giving you legal permission to copy, distribute and/or modify it.
-
- For the developers' and authors' protection, the GPL clearly explains
- that there is no warranty for this free software. For both users' and
- authors' sake, the GPL requires that modified versions be marked as
- changed, so that their problems will not be attributed erroneously to
- authors of previous versions.
-
- Some devices are designed to deny users access to install or run
- modified versions of the software inside them, although the manufacturer
- can do so. This is fundamentally incompatible with the aim of
- protecting users' freedom to change the software. The systematic
- pattern of such abuse occurs in the area of products for individuals to
- use, which is precisely where it is most unacceptable. Therefore, we
- have designed this version of the GPL to prohibit the practice for those
- products. If such problems arise substantially in other domains, we
- stand ready to extend this provision to those domains in future versions
- of the GPL, as needed to protect the freedom of users.
-
- Finally, every program is threatened constantly by software patents.
- States should not allow patents to restrict development and use of
- software on general-purpose computers, but in those that do, we wish to
- avoid the special danger that patents applied to a free program could
- make it effectively proprietary. To prevent this, the GPL assures that
- patents cannot be used to render the program non-free.
-
- The precise terms and conditions for copying, distribution and
- modification follow.
-
- TERMS AND CONDITIONS
-
- 0. Definitions.
-
- "This License" refers to version 3 of the GNU General Public License.
-
- "Copyright" also means copyright-like laws that apply to other kinds of
- works, such as semiconductor masks.
-
- "The Program" refers to any copyrightable work licensed under this
- License. Each licensee is addressed as "you". "Licensees" and
- "recipients" may be individuals or organizations.
-
- To "modify" a work means to copy from or adapt all or part of the work
- in a fashion requiring copyright permission, other than the making of an
- exact copy. The resulting work is called a "modified version" of the
- earlier work or a work "based on" the earlier work.
-
- A "covered work" means either the unmodified Program or a work based
- on the Program.
-
- To "propagate" a work means to do anything with it that, without
- permission, would make you directly or secondarily liable for
- infringement under applicable copyright law, except executing it on a
- computer or modifying a private copy. Propagation includes copying,
- distribution (with or without modification), making available to the
- public, and in some countries other activities as well.
-
- To "convey" a work means any kind of propagation that enables other
- parties to make or receive copies. Mere interaction with a user through
- a computer network, with no transfer of a copy, is not conveying.
-
- An interactive user interface displays "Appropriate Legal Notices"
- to the extent that it includes a convenient and prominently visible
- feature that (1) displays an appropriate copyright notice, and (2)
- tells the user that there is no warranty for the work (except to the
- extent that warranties are provided), that licensees may convey the
- work under this License, and how to view a copy of this License. If
- the interface presents a list of user commands or options, such as a
- menu, a prominent item in the list meets this criterion.
-
- 1. Source Code.
-
- The "source code" for a work means the preferred form of the work
- for making modifications to it. "Object code" means any non-source
- form of a work.
-
- A "Standard Interface" means an interface that either is an official
- standard defined by a recognized standards body, or, in the case of
- interfaces specified for a particular programming language, one that
- is widely used among developers working in that language.
-
- The "System Libraries" of an executable work include anything, other
- than the work as a whole, that (a) is included in the normal form of
- packaging a Major Component, but which is not part of that Major
- Component, and (b) serves only to enable use of the work with that
- Major Component, or to implement a Standard Interface for which an
- implementation is available to the public in source code form. A
- "Major Component", in this context, means a major essential component
- (kernel, window system, and so on) of the specific operating system
- (if any) on which the executable work runs, or a compiler used to
- produce the work, or an object code interpreter used to run it.
-
- The "Corresponding Source" for a work in object code form means all
- the source code needed to generate, install, and (for an executable
- work) run the object code and to modify the work, including scripts to
- control those activities. However, it does not include the work's
- System Libraries, or general-purpose tools or generally available free
- programs which are used unmodified in performing those activities but
- which are not part of the work. For example, Corresponding Source
- includes interface definition files associated with source files for
- the work, and the source code for shared libraries and dynamically
- linked subprograms that the work is specifically designed to require,
- such as by intimate data communication or control flow between those
- subprograms and other parts of the work.
-
- The Corresponding Source need not include anything that users
- can regenerate automatically from other parts of the Corresponding
- Source.
-
- The Corresponding Source for a work in source code form is that
- same work.
-
- 2. Basic Permissions.
-
- All rights granted under this License are granted for the term of
- copyright on the Program, and are irrevocable provided the stated
- conditions are met. This License explicitly affirms your unlimited
- permission to run the unmodified Program. The output from running a
- covered work is covered by this License only if the output, given its
- content, constitutes a covered work. This License acknowledges your
- rights of fair use or other equivalent, as provided by copyright law.
-
- You may make, run and propagate covered works that you do not
- convey, without conditions so long as your license otherwise remains
- in force. You may convey covered works to others for the sole purpose
- of having them make modifications exclusively for you, or provide you
- with facilities for running those works, provided that you comply with
- the terms of this License in conveying all material for which you do
- not control copyright. Those thus making or running the covered works
- for you must do so exclusively on your behalf, under your direction
- and control, on terms that prohibit them from making any copies of
- your copyrighted material outside their relationship with you.
-
- Conveying under any other circumstances is permitted solely under
- the conditions stated below. Sublicensing is not allowed; section 10
- makes it unnecessary.
-
- 3. Protecting Users' Legal Rights From Anti-Circumvention Law.
-
- No covered work shall be deemed part of an effective technological
- measure under any applicable law fulfilling obligations under article
- 11 of the WIPO copyright treaty adopted on 20 December 1996, or
- similar laws prohibiting or restricting circumvention of such
- measures.
-
- When you convey a covered work, you waive any legal power to forbid
- circumvention of technological measures to the extent such circumvention
- is effected by exercising rights under this License with respect to
- the covered work, and you disclaim any intention to limit operation or
- modification of the work as a means of enforcing, against the work's
- users, your or third parties' legal rights to forbid circumvention of
- technological measures.
-
- 4. Conveying Verbatim Copies.
-
- You may convey verbatim copies of the Program's source code as you
- receive it, in any medium, provided that you conspicuously and
- appropriately publish on each copy an appropriate copyright notice;
- keep intact all notices stating that this License and any
- non-permissive terms added in accord with section 7 apply to the code;
- keep intact all notices of the absence of any warranty; and give all
- recipients a copy of this License along with the Program.
-
- You may charge any price or no price for each copy that you convey,
- and you may offer support or warranty protection for a fee.
-
- 5. Conveying Modified Source Versions.
-
- You may convey a work based on the Program, or the modifications to
- produce it from the Program, in the form of source code under the
- terms of section 4, provided that you also meet all of these conditions:
-
- a) The work must carry prominent notices stating that you modified
- it, and giving a relevant date.
-
- b) The work must carry prominent notices stating that it is
- released under this License and any conditions added under section
- 7. This requirement modifies the requirement in section 4 to
- "keep intact all notices".
-
- c) You must license the entire work, as a whole, under this
- License to anyone who comes into possession of a copy. This
- License will therefore apply, along with any applicable section 7
- additional terms, to the whole of the work, and all its parts,
- regardless of how they are packaged. This License gives no
- permission to license the work in any other way, but it does not
- invalidate such permission if you have separately received it.
-
- d) If the work has interactive user interfaces, each must display
- Appropriate Legal Notices; however, if the Program has interactive
- interfaces that do not display Appropriate Legal Notices, your
- work need not make them do so.
-
- A compilation of a covered work with other separate and independent
- works, which are not by their nature extensions of the covered work,
- and which are not combined with it such as to form a larger program,
- in or on a volume of a storage or distribution medium, is called an
- "aggregate" if the compilation and its resulting copyright are not
- used to limit the access or legal rights of the compilation's users
- beyond what the individual works permit. Inclusion of a covered work
- in an aggregate does not cause this License to apply to the other
- parts of the aggregate.
-
- 6. Conveying Non-Source Forms.
-
- You may convey a covered work in object code form under the terms
- of sections 4 and 5, provided that you also convey the
- machine-readable Corresponding Source under the terms of this License,
- in one of these ways:
-
- a) Convey the object code in, or embodied in, a physical product
- (including a physical distribution medium), accompanied by the
- Corresponding Source fixed on a durable physical medium
- customarily used for software interchange.
-
- b) Convey the object code in, or embodied in, a physical product
- (including a physical distribution medium), accompanied by a
- written offer, valid for at least three years and valid for as
- long as you offer spare parts or customer support for that product
- model, to give anyone who possesses the object code either (1) a
- copy of the Corresponding Source for all the software in the
- product that is covered by this License, on a durable physical
- medium customarily used for software interchange, for a price no
- more than your reasonable cost of physically performing this
- conveying of source, or (2) access to copy the
- Corresponding Source from a network server at no charge.
-
- c) Convey individual copies of the object code with a copy of the
- written offer to provide the Corresponding Source. This
- alternative is allowed only occasionally and noncommercially, and
- only if you received the object code with such an offer, in accord
- with subsection 6b.
-
- d) Convey the object code by offering access from a designated
- place (gratis or for a charge), and offer equivalent access to the
- Corresponding Source in the same way through the same place at no
- further charge. You need not require recipients to copy the
- Corresponding Source along with the object code. If the place to
- copy the object code is a network server, the Corresponding Source
- may be on a different server (operated by you or a third party)
- that supports equivalent copying facilities, provided you maintain
- clear directions next to the object code saying where to find the
- Corresponding Source. Regardless of what server hosts the
- Corresponding Source, you remain obligated to ensure that it is
- available for as long as needed to satisfy these requirements.
-
- e) Convey the object code using peer-to-peer transmission, provided
- you inform other peers where the object code and Corresponding
- Source of the work are being offered to the general public at no
- charge under subsection 6d.
-
- A separable portion of the object code, whose source code is excluded
- from the Corresponding Source as a System Library, need not be
- included in conveying the object code work.
-
- A "User Product" is either (1) a "consumer product", which means any
- tangible personal property which is normally used for personal, family,
- or household purposes, or (2) anything designed or sold for incorporation
- into a dwelling. In determining whether a product is a consumer product,
- doubtful cases shall be resolved in favor of coverage. For a particular
- product received by a particular user, "normally used" refers to a
- typical or common use of that class of product, regardless of the status
- of the particular user or of the way in which the particular user
- actually uses, or expects or is expected to use, the product. A product
- is a consumer product regardless of whether the product has substantial
- commercial, industrial or non-consumer uses, unless such uses represent
- the only significant mode of use of the product.
-
- "Installation Information" for a User Product means any methods,
- procedures, authorization keys, or other information required to install
- and execute modified versions of a covered work in that User Product from
- a modified version of its Corresponding Source. The information must
- suffice to ensure that the continued functioning of the modified object
- code is in no case prevented or interfered with solely because
- modification has been made.
-
- If you convey an object code work under this section in, or with, or
- specifically for use in, a User Product, and the conveying occurs as
- part of a transaction in which the right of possession and use of the
- User Product is transferred to the recipient in perpetuity or for a
- fixed term (regardless of how the transaction is characterized), the
- Corresponding Source conveyed under this section must be accompanied
- by the Installation Information. But this requirement does not apply
- if neither you nor any third party retains the ability to install
- modified object code on the User Product (for example, the work has
- been installed in ROM).
-
- The requirement to provide Installation Information does not include a
- requirement to continue to provide support service, warranty, or updates
- for a work that has been modified or installed by the recipient, or for
- the User Product in which it has been modified or installed. Access to a
- network may be denied when the modification itself materially and
- adversely affects the operation of the network or violates the rules and
- protocols for communication across the network.
-
- Corresponding Source conveyed, and Installation Information provided,
- in accord with this section must be in a format that is publicly
- documented (and with an implementation available to the public in
- source code form), and must require no special password or key for
- unpacking, reading or copying.
-
- 7. Additional Terms.
-
- "Additional permissions" are terms that supplement the terms of this
- License by making exceptions from one or more of its conditions.
- Additional permissions that are applicable to the entire Program shall
- be treated as though they were included in this License, to the extent
- that they are valid under applicable law. If additional permissions
- apply only to part of the Program, that part may be used separately
- under those permissions, but the entire Program remains governed by
- this License without regard to the additional permissions.
-
- When you convey a copy of a covered work, you may at your option
- remove any additional permissions from that copy, or from any part of
- it. (Additional permissions may be written to require their own
- removal in certain cases when you modify the work.) You may place
- additional permissions on material, added by you to a covered work,
- for which you have or can give appropriate copyright permission.
-
- Notwithstanding any other provision of this License, for material you
- add to a covered work, you may (if authorized by the copyright holders of
- that material) supplement the terms of this License with terms:
-
- a) Disclaiming warranty or limiting liability differently from the
- terms of sections 15 and 16 of this License; or
-
- b) Requiring preservation of specified reasonable legal notices or
- author attributions in that material or in the Appropriate Legal
- Notices displayed by works containing it; or
-
- c) Prohibiting misrepresentation of the origin of that material, or
- requiring that modified versions of such material be marked in
- reasonable ways as different from the original version; or
-
- d) Limiting the use for publicity purposes of names of licensors or
- authors of the material; or
-
- e) Declining to grant rights under trademark law for use of some
- trade names, trademarks, or service marks; or
-
- f) Requiring indemnification of licensors and authors of that
- material by anyone who conveys the material (or modified versions of
- it) with contractual assumptions of liability to the recipient, for
- any liability that these contractual assumptions directly impose on
- those licensors and authors.
-
- All other non-permissive additional terms are considered "further
- restrictions" within the meaning of section 10. If the Program as you
- received it, or any part of it, contains a notice stating that it is
- governed by this License along with a term that is a further
- restriction, you may remove that term. If a license document contains
- a further restriction but permits relicensing or conveying under this
- License, you may add to a covered work material governed by the terms
- of that license document, provided that the further restriction does
- not survive such relicensing or conveying.
-
- If you add terms to a covered work in accord with this section, you
- must place, in the relevant source files, a statement of the
- additional terms that apply to those files, or a notice indicating
- where to find the applicable terms.
-
- Additional terms, permissive or non-permissive, may be stated in the
- form of a separately written license, or stated as exceptions;
- the above requirements apply either way.
-
- 8. Termination.
-
- You may not propagate or modify a covered work except as expressly
- provided under this License. Any attempt otherwise to propagate or
- modify it is void, and will automatically terminate your rights under
- this License (including any patent licenses granted under the third
- paragraph of section 11).
-
- However, if you cease all violation of this License, then your
- license from a particular copyright holder is reinstated (a)
- provisionally, unless and until the copyright holder explicitly and
- finally terminates your license, and (b) permanently, if the copyright
- holder fails to notify you of the violation by some reasonable means
- prior to 60 days after the cessation.
-
- Moreover, your license from a particular copyright holder is
- reinstated permanently if the copyright holder notifies you of the
- violation by some reasonable means, this is the first time you have
- received notice of violation of this License (for any work) from that
- copyright holder, and you cure the violation prior to 30 days after
- your receipt of the notice.
-
- Termination of your rights under this section does not terminate the
- licenses of parties who have received copies or rights from you under
- this License. If your rights have been terminated and not permanently
- reinstated, you do not qualify to receive new licenses for the same
- material under section 10.
-
- 9. Acceptance Not Required for Having Copies.
-
- You are not required to accept this License in order to receive or
- run a copy of the Program. Ancillary propagation of a covered work
- occurring solely as a consequence of using peer-to-peer transmission
- to receive a copy likewise does not require acceptance. However,
- nothing other than this License grants you permission to propagate or
- modify any covered work. These actions infringe copyright if you do
- not accept this License. Therefore, by modifying or propagating a
- covered work, you indicate your acceptance of this License to do so.
-
- 10. Automatic Licensing of Downstream Recipients.
-
- Each time you convey a covered work, the recipient automatically
- receives a license from the original licensors, to run, modify and
- propagate that work, subject to this License. You are not responsible
- for enforcing compliance by third parties with this License.
-
- An "entity transaction" is a transaction transferring control of an
- organization, or substantially all assets of one, or subdividing an
- organization, or merging organizations. If propagation of a covered
- work results from an entity transaction, each party to that
- transaction who receives a copy of the work also receives whatever
- licenses to the work the party's predecessor in interest had or could
- give under the previous paragraph, plus a right to possession of the
- Corresponding Source of the work from the predecessor in interest, if
- the predecessor has it or can get it with reasonable efforts.
-
- You may not impose any further restrictions on the exercise of the
- rights granted or affirmed under this License. For example, you may
- not impose a license fee, royalty, or other charge for exercise of
- rights granted under this License, and you may not initiate litigation
- (including a cross-claim or counterclaim in a lawsuit) alleging that
- any patent claim is infringed by making, using, selling, offering for
- sale, or importing the Program or any portion of it.
-
- 11. Patents.
-
- A "contributor" is a copyright holder who authorizes use under this
- License of the Program or a work on which the Program is based. The
- work thus licensed is called the contributor's "contributor version".
-
- A contributor's "essential patent claims" are all patent claims
- owned or controlled by the contributor, whether already acquired or
- hereafter acquired, that would be infringed by some manner, permitted
- by this License, of making, using, or selling its contributor version,
- but do not include claims that would be infringed only as a
- consequence of further modification of the contributor version. For
- purposes of this definition, "control" includes the right to grant
- patent sublicenses in a manner consistent with the requirements of
- this License.
-
- Each contributor grants you a non-exclusive, worldwide, royalty-free
- patent license under the contributor's essential patent claims, to
- make, use, sell, offer for sale, import and otherwise run, modify and
- propagate the contents of its contributor version.
-
- In the following three paragraphs, a "patent license" is any express
- agreement or commitment, however denominated, not to enforce a patent
- (such as an express permission to practice a patent or covenant not to
- sue for patent infringement). To "grant" such a patent license to a
- party means to make such an agreement or commitment not to enforce a
- patent against the party.
-
- If you convey a covered work, knowingly relying on a patent license,
- and the Corresponding Source of the work is not available for anyone
- to copy, free of charge and under the terms of this License, through a
- publicly available network server or other readily accessible means,
- then you must either (1) cause the Corresponding Source to be so
- available, or (2) arrange to deprive yourself of the benefit of the
- patent license for this particular work, or (3) arrange, in a manner
- consistent with the requirements of this License, to extend the patent
- license to downstream recipients. "Knowingly relying" means you have
- actual knowledge that, but for the patent license, your conveying the
- covered work in a country, or your recipient's use of the covered work
- in a country, would infringe one or more identifiable patents in that
- country that you have reason to believe are valid.
-
- If, pursuant to or in connection with a single transaction or
- arrangement, you convey, or propagate by procuring conveyance of, a
- covered work, and grant a patent license to some of the parties
- receiving the covered work authorizing them to use, propagate, modify
- or convey a specific copy of the covered work, then the patent license
- you grant is automatically extended to all recipients of the covered
- work and works based on it.
-
- A patent license is "discriminatory" if it does not include within
- the scope of its coverage, prohibits the exercise of, or is
- conditioned on the non-exercise of one or more of the rights that are
- specifically granted under this License. You may not convey a covered
- work if you are a party to an arrangement with a third party that is
- in the business of distributing software, under which you make payment
- to the third party based on the extent of your activity of conveying
- the work, and under which the third party grants, to any of the
- parties who would receive the covered work from you, a discriminatory
- patent license (a) in connection with copies of the covered work
- conveyed by you (or copies made from those copies), or (b) primarily
- for and in connection with specific products or compilations that
- contain the covered work, unless you entered into that arrangement,
- or that patent license was granted, prior to 28 March 2007.
-
- Nothing in this License shall be construed as excluding or limiting
- any implied license or other defenses to infringement that may
- otherwise be available to you under applicable patent law.
-
- 12. No Surrender of Others' Freedom.
-
- If conditions are imposed on you (whether by court order, agreement or
- otherwise) that contradict the conditions of this License, they do not
- excuse you from the conditions of this License. If you cannot convey a
- covered work so as to satisfy simultaneously your obligations under this
- License and any other pertinent obligations, then as a consequence you may
- not convey it at all. For example, if you agree to terms that obligate you
- to collect a royalty for further conveying from those to whom you convey
- the Program, the only way you could satisfy both those terms and this
- License would be to refrain entirely from conveying the Program.
-
- 13. Use with the GNU Affero General Public License.
-
- Notwithstanding any other provision of this License, you have
- permission to link or combine any covered work with a work licensed
- under version 3 of the GNU Affero General Public License into a single
- combined work, and to convey the resulting work. The terms of this
- License will continue to apply to the part which is the covered work,
- but the special requirements of the GNU Affero General Public License,
- section 13, concerning interaction through a network will apply to the
- combination as such.
-
- 14. Revised Versions of this License.
-
- The Free Software Foundation may publish revised and/or new versions of
- the GNU General Public License from time to time. Such new versions will
- be similar in spirit to the present version, but may differ in detail to
- address new problems or concerns.
-
- Each version is given a distinguishing version number. If the
- Program specifies that a certain numbered version of the GNU General
- Public License "or any later version" applies to it, you have the
- option of following the terms and conditions either of that numbered
- version or of any later version published by the Free Software
- Foundation. If the Program does not specify a version number of the
- GNU General Public License, you may choose any version ever published
- by the Free Software Foundation.
-
- If the Program specifies that a proxy can decide which future
- versions of the GNU General Public License can be used, that proxy's
- public statement of acceptance of a version permanently authorizes you
- to choose that version for the Program.
-
- Later license versions may give you additional or different
- permissions. However, no additional obligations are imposed on any
- author or copyright holder as a result of your choosing to follow a
- later version.
-
- 15. Disclaimer of Warranty.
-
- THERE IS NO WARRANTY FOR THE PROGRAM, TO THE EXTENT PERMITTED BY
- APPLICABLE LAW. EXCEPT WHEN OTHERWISE STATED IN WRITING THE COPYRIGHT
- HOLDERS AND/OR OTHER PARTIES PROVIDE THE PROGRAM "AS IS" WITHOUT WARRANTY
- OF ANY KIND, EITHER EXPRESSED OR IMPLIED, INCLUDING, BUT NOT LIMITED TO,
- THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
- PURPOSE. THE ENTIRE RISK AS TO THE QUALITY AND PERFORMANCE OF THE PROGRAM
- IS WITH YOU. SHOULD THE PROGRAM PROVE DEFECTIVE, YOU ASSUME THE COST OF
- ALL NECESSARY SERVICING, REPAIR OR CORRECTION.
-
- 16. Limitation of Liability.
-
- IN NO EVENT UNLESS REQUIRED BY APPLICABLE LAW OR AGREED TO IN WRITING
- WILL ANY COPYRIGHT HOLDER, OR ANY OTHER PARTY WHO MODIFIES AND/OR CONVEYS
- THE PROGRAM AS PERMITTED ABOVE, BE LIABLE TO YOU FOR DAMAGES, INCLUDING ANY
- GENERAL, SPECIAL, INCIDENTAL OR CONSEQUENTIAL DAMAGES ARISING OUT OF THE
- USE OR INABILITY TO USE THE PROGRAM (INCLUDING BUT NOT LIMITED TO LOSS OF
- DATA OR DATA BEING RENDERED INACCURATE OR LOSSES SUSTAINED BY YOU OR THIRD
- PARTIES OR A FAILURE OF THE PROGRAM TO OPERATE WITH ANY OTHER PROGRAMS),
- EVEN IF SUCH HOLDER OR OTHER PARTY HAS BEEN ADVISED OF THE POSSIBILITY OF
- SUCH DAMAGES.
-
- 17. Interpretation of Sections 15 and 16.
-
- If the disclaimer of warranty and limitation of liability provided
- above cannot be given local legal effect according to their terms,
- reviewing courts shall apply local law that most closely approximates
- an absolute waiver of all civil liability in connection with the
- Program, unless a warranty or assumption of liability accompanies a
- copy of the Program in return for a fee.
-
- END OF TERMS AND CONDITIONS
-
- How to Apply These Terms to Your New Programs
-
- If you develop a new program, and you want it to be of the greatest
- possible use to the public, the best way to achieve this is to make it
- free software which everyone can redistribute and change under these terms.
-
- To do so, attach the following notices to the program. It is safest
- to attach them to the start of each source file to most effectively
- state the exclusion of warranty; and each file should have at least
- the "copyright" line and a pointer to where the full notice is found.
-
-
- Copyright (C)
-
- This program is free software: you can redistribute it and/or modify
- it under the terms of the GNU General Public License as published by
- the Free Software Foundation, either version 3 of the License, or
- (at your option) any later version.
-
- This program is distributed in the hope that it will be useful,
- but WITHOUT ANY WARRANTY; without even the implied warranty of
- MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
- GNU General Public License for more details.
-
- You should have received a copy of the GNU General Public License
- along with this program. If not, see .
-
- Also add information on how to contact you by electronic and paper mail.
-
- If the program does terminal interaction, make it output a short
- notice like this when it starts in an interactive mode:
-
- Copyright (C)
- This program comes with ABSOLUTELY NO WARRANTY; for details type `show w'.
- This is free software, and you are welcome to redistribute it
- under certain conditions; type `show c' for details.
-
- The hypothetical commands `show w' and `show c' should show the appropriate
- parts of the General Public License. Of course, your program's commands
- might be different; for a GUI interface, you would use an "about box".
-
- You should also get your employer (if you work as a programmer) or school,
- if any, to sign a "copyright disclaimer" for the program, if necessary.
- For more information on this, and how to apply and follow the GNU GPL, see
- .
-
- The GNU General Public License does not permit incorporating your program
- into proprietary programs. If your program is a subroutine library, you
- may consider it more useful to permit linking proprietary applications with
- the library. If this is what you want to do, use the GNU Lesser General
- Public License instead of this License. But first, please read
- .
-
-Project-URL: Homepage, https://github.com/MDIL-SNU/SevenNet
-Project-URL: Issues, https://github.com/MDIL-SNU/SevenNet/issues
-Classifier: Programming Language :: Python :: 3
-Classifier: License :: OSI Approved :: GNU General Public License v3 (GPLv3)
-Classifier: Operating System :: POSIX :: Linux
-Requires-Python: >=3.8
-Description-Content-Type: text/markdown
-License-File: LICENSE
-Requires-Dist: ase
-Requires-Dist: braceexpand
-Requires-Dist: pyyaml
-Requires-Dist: e3nn>=0.5.0
-Requires-Dist: tqdm
-Requires-Dist: scikit-learn
-Requires-Dist: torch_geometric>=2.5.0
-Requires-Dist: numpy
-Requires-Dist: matscipy
-Requires-Dist: pandas
-Requires-Dist: requests
-Requires-Dist: setuptools>=61.0
-Provides-Extra: test
-Requires-Dist: pytest; extra == "test"
-Requires-Dist: pytest-cov>=5; extra == "test"
-Provides-Extra: cueq12
-Requires-Dist: cuequivariance>=0.4.0; python_version >= "3.10" and extra == "cueq12"
-Requires-Dist: cuequivariance-torch>=0.4.0; python_version >= "3.10" and extra == "cueq12"
-Requires-Dist: cuequivariance-ops-torch-cu12; python_version >= "3.10" and extra == "cueq12"
-Provides-Extra: cueq11
-Requires-Dist: cuequivariance>=0.4.0; python_version >= "3.10" and extra == "cueq11"
-Requires-Dist: cuequivariance-torch>=0.4.0; python_version >= "3.10" and extra == "cueq11"
-Requires-Dist: cuequivariance-ops-torch-cu11; python_version >= "3.10" and extra == "cueq11"
-Dynamic: license-file
-
-
-
-
-# SevenNet
-
-SevenNet (Scalable EquiVariance-Enabled Neural Network) is a graph neural network (GNN)-based interatomic potential package that supports parallel molecular dynamics simulations using [`LAMMPS`](https://lammps.org). Its core model is based on [`NequIP`](https://github.com/mir-group/nequip).
-
-> [!NOTE]
-> We will soon release a CUDA-accelerated version of SevenNet, which will significantly increase the speed of our pretrained models on [Matbench Discovery](https://matbench-discovery.materialsproject.org/).
-
-## Features
- - Pretrained GNN interatomic potential and fine-tuning interface
- - Support for the Python [Atomic Simulation Environment (ASE)](https://wiki.fysik.dtu.dk/ase/) calculator
- - GPU-parallelized molecular dynamics with LAMMPS
- - CUDA-accelerated D3 (van der Waals) dispersion
- - Multi-fidelity training for combining multiple databases with different calculation settings ([Usage](https://github.com/MDIL-SNU/SevenNet/blob/main/sevenn/pretrained_potentials/SevenNet_MF_0/README.md))
-
-## Pretrained models
-So far, we have released multiple pretrained SevenNet models. Each model has various hyperparameters and training sets, leading to different levels of accuracy and speed. Please read the descriptions below carefully and choose the model that best suits your purpose.
-We provide the F1 score, and RMSD for the WBM dataset, along with $\kappa_{\mathrm{SRME}}$ from phononDB and CPS (Combined Performance Score). For details on these metrics and performance comparisons with other pretrained models, please visit [Matbench Discovery](https://matbench-discovery.materialsproject.org/).
-
-These models can be used as interatomic potentials in LAMMPS and loaded through the ASE calculator using each model’s keywords. Please refer to the [ASE calculator](#ase_calculator) section for instructions on loading a model via the ASE calculator.
-Additionally, `keywords` can be used in other parts of SevenNet, such as `sevenn_inference`, `sevenn_get_model`, and the `checkpoint` section in `input.yaml` for fine-tuning.
-
-**Acknowledgments**: The models trained on [`MPtrj`](https://figshare.com/articles/dataset/Materials_Project_Trjectory_MPtrj_Dataset/23713842) were supported by the Neural Processing Research Center program at Samsung Advanced Institute of Technology, part of Samsung Electronics Co., Ltd. The computations for training models were carried out using the Samsung SSC-21 cluster.
-
----
-
-### **SevenNet-MF-ompa (17Mar2025)**
-> Model keywords: `7net-mf-ompa` | `SevenNet-mf-ompa`
-
-**This is our recommended pretrained model**
-
-This model leverages [multi-fidelity learning](https://pubs.acs.org/doi/10.1021/jacs.4c14455) to train simultaneously on the [MPtrj](https://figshare.com/articles/dataset/Materials_Project_Trjectory_MPtrj_Dataset/23713842), [sAlex](https://huggingface.co/datasets/fairchem/OMAT24), and [OMat24](https://huggingface.co/datasets/fairchem/OMAT24) datasets. This model is the best among our pretrained models and achieves a high ranking on the [Matbench Discovery]((https://matbench-discovery.materialsproject.org/)) leaderboard. Our evaluations show that it outperforms other models on most tasks, except for the isolated molecule energy task, where it performs slightly worse than `SevenNet-l3i5`.
-
-```python
-from sevenn.calculator import SevenNetCalculator
-# "mpa" refers to the MPtrj + sAlex modal, used for evaluating Matbench Discovery.
-calc = SevenNetCalculator('7net-mf-ompa', modal='mpa') # Use modal='omat24' for OMat24-trained modal weights.
-```
-> [!NOTE]
-> Each modal is expected to produce results that are more consistent with the DFT settings in the training datasets (e.g., `mpa`, trained on the combined [MPtrj](https://figshare.com/articles/dataset/Materials_Project_Trjectory_MPtrj_Dataset/23713842) and [sAlex](https://huggingface.co/datasets/fairchem/OMAT24) datasets; `omat24`, trained on the [OMat24](https://huggingface.co/datasets/fairchem/OMAT24) dataset). For detailed DFT settings, please refer to their papers.
-
-When using the command-line interface of SevenNet, include the `--modal mpa` or `--modal omat24` option to select the desired modality.
-
-
-#### **Matbench Discovery**
-| CPS | F1 | $\kappa_{\mathrm{SRME}}$ | RMSD |
-|:---:|:---:|:---:|:---:|
-|**0.883**|**0.901**|0.317| **0.0115** |
-
-[Detailed instructions for multi-fidelity learning](https://github.com/MDIL-SNU/SevenNet/blob/main/sevenn/pretrained_potentials/SevenNet_MF_0/README.md)
-
-[Download link for fully detailed checkpoint](https://figshare.com/articles/software/7net_MF_ompa/28590722?file=53029859)
-
----
-### **SevenNet-omat (17Mar2025)**
-> Model keywords: `7net-omat` | `SevenNet-omat`
-
- This model was trained exclusively on the [OMat24](https://huggingface.co/datasets/fairchem/OMAT24) dataset. It achieves high performance in $\kappa_{\mathrm{SRME}}$ on [Matbench Discovery](https://matbench-discovery.materialsproject.org/), but its F1 score is unavailable due to a difference in the POTCAR version. Like `SevenNet-MF-ompa`, this model outperforms `SevenNet-l3i5` on most tasks, except for the isolated molecule energy.
-
-[Download link for fully detailed checkpoint](https://figshare.com/articles/software/SevenNet_omat/28593938).
-
-#### **Matbench Discovery**
-* $\kappa_{\mathrm{SRME}}$: **0.221**
----
-### **SevenNet-l3i5 (12Dec2024)**
-> Model keywords: `7net-l3i5` | `SevenNet-l3i5`
-
-This model increases the maximum spherical harmonic degree ($l_{\mathrm{max}}$) to 3, compared to `SevenNet-0`, which has an $l_{\mathrm{max}}$ of 2. While **l3i5** offers improved accuracy for various systems, it is approximately four times slower than `SevenNet-0`.
-
-#### **Matbench Discovery**
-| CPS | F1 | $\kappa_{\mathrm{SRME}}$ | RMSD |
-|:---:|:---:|:---:|:---:|
-|0.764 |0.76|0.55|0.0182|
-
----
-
-### **SevenNet-0 (11Jul2024)**
-> Model keywords:: `7net-0` | `SevenNet-0` | `7net-0_11Jul2024` | `SevenNet-0_11Jul2024`
-
-This model is one of our earliest pretrained models. Although we recommend using newer and more accurate models, it can still be useful in certain cases due to its shortest inference time. The model was trained on the [MPtrj](https://figshare.com/articles/dataset/Materials_Project_Trjectory_MPtrj_Dataset/23713842) and is loaded as the default pretrained model in the ASE calculator.
-For more information, click [here](sevenn/pretrained_potentials/SevenNet_0__11Jul2024).
-
-#### **Matbench Discovery**
-| F1 | $\kappa_{\mathrm{SRME}}$ |
-|:---:|:---:|
-|0.67|0.767|
-
----
-
-You can find our legacy models in [pretrained_potentials](./sevenn/pretrained_potentials).
-
-## Contents
-- [Installation](#installation)
-- [Usage](#usage)
- - [ASE calculator](#ase-calculator)
- - [Training & inference](#training-and-inference)
- - [Notebook tutorials](#notebook-tutorial)
- - [MD simulation with LAMMPS](#md-simulation-with-lammps)
- - [Installation](#installation)
- - [Single-GPU MD](#single-gpu-md)
- - [Multi-GPU MD](#multi-gpu-md)
- - [Application of SevenNet-0](#application-of-sevennet-0)
-- [Citation](#citation)
-
-## Installation
-### Requirements
-- Python >= 3.8
-- PyTorch >= 2.0.0, PyTorch =< 2.5.2
-
-For CUDA version, refer to PyTorch's compatibility matrix: https://github.com/pytorch/pytorch/blob/main/RELEASE.md#release-compatibility-matrix
-
-> [!IMPORTANT]
-> Please install PyTorch manually based on your hardware before installing SevenNet.
-
-Once PyTorch is successfully installed, please run the following command:
-```bash
-pip install sevenn
-pip install git+https://github.com/MDIL-SNU/SevenNet.git # for the latest main branch
-```
-We strongly recommend checking `CHANGELOG.md` for new features and changes, as SevenNet is under active development.
-
-## Usage
-### ASE calculator
-
-SevenNet provides an ASE interface via the ASE calculator. Models can be loaded using the following Python code:
-```python
-from sevenn.calculator import SevenNetCalculator
-# The 'modal' argument is required if the model is trained with multi-fidelity learning enabled.
-calc_mf_ompa = SevenNetCalculator(model='7net-mf-ompa', modal='mpa')
-```
-SevenNet also supports CUDA-accelerated D3 calculations.
-```python
-from sevenn.calculator import SevenNetD3Calculator
-calc = SevenNetD3Calculator(model='7net-0', device='cuda')
-```
-If you encounter the error `CUDA is not installed or nvcc is not available`, please ensure the `nvcc` compiler is available. Currently, CPU + D3 is not supported.
-
-Various pretrained SevenNet models can be accessed by setting the model variable to predefined keywords like `7net-mf-ompa`, `7net-omat`, `7net-l3i5`, and `7net-0`.
-
-Additionally, user-trained models can be applied with the ASE calculator. In this case, the `model` parameter should be set to the checkpoint path from training.
-
-> [!TIP]
-> When 'auto' is passed to the `device` parameter (the default setting), SevenNet utilizes GPU acceleration if available.
-
-### Training and inference
-
-SevenNet provides five commands for preprocessing, training, and deployment: `sevenn_preset`, `sevenn_graph_build`, `sevenn`, `sevenn_inference`, and `sevenn_get_model`.
-
-#### 1. Input generation
-
-With the `sevenn_preset` command, the input file setting the training parameters is generated automatically.
-```bash
-sevenn_preset {preset keyword} > input.yaml
-```
-
-Available preset keywords are: `base`, `fine_tune`, `multi_modal`, `sevennet-0`, and `sevennet-l3i5`.
-Check comments in the preset YAML files for explanations. For fine-tuning, be aware that most model hyperparameters cannot be modified unless explicitly indicated.
-To reuse a preprocessed training set, you can specify `sevenn_data/${dataset_name}.pt` for the `load_trainset_path:` in the `input.yaml`.
-
-#### 2. Preprocess (optional)
-
-To obtain the preprocessed data, `sevenn_data/graph.pt`, `sevenn_graph_build` command can be used.
-The output files can be used for training (`sevenn`) or inference (`sevenn_inference`) to skip the graph build stage.
-
-```bash
-sevenn_graph_build {dataset path} {cutoff radius}
-```
-
-The output `sevenn_data/graph.yaml` contains statistics and meta information about the dataset.
-These files must be located in the `sevenn_data` directory. If you move the dataset, move the entire `sevenn_data` directory without changing the contents.
-
-See `sevenn_graph_build --help` for more information.
-
-#### 3. Training
-
-Given that `input.yaml` and `sevenn_data/graph.pt` are prepared, SevenNet can be trained by the following command:
-
-```bash
-sevenn input.yaml -s
-```
-
-We support multi-GPU training using PyTorch DDP (distributed data parallel) with a single process (or a CPU core) per GPU.
-
-```bash
-torchrun --standalone --nnodes {number of nodes} --nproc_per_node {number of GPUs} --no_python sevenn input.yaml -d
-```
-
-Please note that `batch_size` in `input.yaml` refers to the per-GPU batch size.
-
-#### 4. Inference
-
-Using the checkpoint after training, the properties such as energy, force, and stress can be inferred directly.
-
-```bash
-sevenn_inference checkpoint_best.pth path_to_my_structures/*
-```
-
-This will create the `sevenn_infer_result` directory, where CSV files contain predicted energy, force, stress, and their references (if available).
-See `sevenn_inference --help` for more information.
-
-#### 5. Deployment
-
-The checkpoint can be deployed as LAMMPS potentials. The argument is either the path to the checkpoint or the name of a pretrained potential.
-
-```bash
-sevenn_get_model 7net-0
-sevenn_get_model {checkpoint path}
-```
-
-This will create `deployed_serial.pt`, which can be used as a LAMMPS potential with the `e3gnn` pair_style in LAMMPS.
-
-The potential for parallel MD simulation can be obtained similarly.
-
-```bash
-sevenn_get_model 7net-0 -p
-sevenn_get_model {checkpoint path} -p
-```
-
-This will create a directory with several `deployed_parallel_*.pt` files. The directory path itself is an argument for the LAMMPS script. Please do not modify or remove files in the directory.
-These models can be used as LAMMPS potentials to run parallel MD simulations with a GNN potential across multiple GPUs.
-
-### Notebook tutorials
-
-If you want to learn how to use the `sevenn` Python library instead of the CLI command, please check out the notebook tutorials below.
-
-| Notebooks | Google Colab | Descriptions |
-|-----------|-------------------|--------------|
-|[From scratch](https://github.com/MDIL-SNU/sevennet_tutorial/blob/main/notebooks/SevenNet_python_tutorial.ipynb)|[![Open in Google Colab]](https://colab.research.google.com/github/MDIL-SNU/sevennet_tutorial/blob/main/notebooks/SevenNet_python_tutorial.ipynb)|We can learn how to train the SevenNet from scratch, predict energy, forces, and stress using the trained model, perform structure relaxation, and draw EOS curves.|
-|[Fine-tuning](https://github.com/MDIL-SNU/sevennet_tutorial/blob/main/notebooks/SevenNet_finetune_tutorial.ipynb)|[![Open in Google Colab]](https://colab.research.google.com/github/MDIL-SNU/sevennet_tutorial/blob/main/notebooks/SevenNet_finetune_tutorial.ipynb)|We can learn how to fine-tune the SevenNet and compare the results of the pretrained model with the fine-tuned model.|
-
-[Open in Google Colab]: https://colab.research.google.com/assets/colab-badge.svg
-
-Sometimes, the Colab environment may crash due to memory issues. If you have sufficient GPU resources in your local environment, we recommend downloading the tutorials from GitHub and running them on your machine.
-```bash
-git clone https://github.com/MDIL-SNU/sevennet_tutorial.git
-```
-
-### MD simulation with LAMMPS
-
-#### Installation
-
-##### Requirements
-- PyTorch (it is recommended to use the same version as used during training)
-- LAMMPS version of `stable_2Aug2023_update3`
-- MKL library
-- [`CUDA-aware OpenMPI`](https://www.open-mpi.org/faq/?category=buildcuda) for parallel MD (optional)
-
-If your cluster supports the Intel MKL module (often included with Intel OneAPI, Intel Compiler, and other Intel-related modules), load that module.
-
-CUDA-aware OpenMPI is optional but recommended for parallel MD. If it is not available, GPUs will communicate via the CPU when running in parallel mode. It is still faster than using only one GPU, but its efficiency is lower.
-
-> [!IMPORTANT]
-> CUDA-aware OpenMPI does not support NVIDIA gaming GPUs. Since the software is closely tied to hardware specifications, please consult your server administrator if CUDA-aware OpenMPI is unavailable.
-
-###### 1. Build LAMMPS with cmake.
-
-Ensure the LAMMPS version is `stable_2Aug2023_update3`. You can easily switch the version using Git. After switching the version, run `sevenn_patch_lammps` with the LAMMPS directory path as an argument.
-
-```bash
-git clone https://github.com/lammps/lammps.git lammps_sevenn --branch stable_2Aug2023_update3 --depth=1
-sevenn_patch_lammps ./lammps_sevenn {--d3}
-```
-You can refer to `sevenn/pair_e3gnn/patch_lammps.sh` for details of the patch process.
-
-> [!TIP]
-> Add `--d3` option to install GPU-accelerated [Grimme's D3 method](https://doi.org/10.1063/1.3382344) pair style. For its usage and details, click [here](sevenn/pair_e3gnn).
-
-```bash
-cd ./lammps_sevenn
-mkdir build
-cd build
-cmake ../cmake -DCMAKE_PREFIX_PATH=`python -c 'import torch;print(torch.utils.cmake_prefix_path)'`
-make -j4
-```
-
-If the error `MKL_INCLUDE_DIR NOT-FOUND` occurs, please check the environment variable or read the `Possible solutions` section below.
-If compilation completes without any errors, please skip this.
-
-
-Possible solutions
-
-###### 2. Install mkl-include via conda
-
-```bash
-conda install -c intel mkl-include
-conda install mkl-include # if the above failed
-```
-
-###### 3. Append `DMKL_INCLUDE_DIR` to the cmake command and repeat step 1
-
-```bash
-cmake ../cmake -DCMAKE_PREFIX_PATH=`python -c 'import torch;print(torch.utils.cmake_prefix_path)'` -DMKL_INCLUDE_DIR=$CONDA_PREFIX/include
-```
-
-If the `undefined reference to XXX` error with `libtorch_cpu.so` occurs, check the `$LD_LIBRARY_PATH`.
-If PyTorch is installed using Conda, `libmkl_*.so` files can be found in `$CONDA_PREFIX/lib`.
-Ensure that `$LD_LIBRARY_PATH` includes `$CONDA_PREFIX/lib`.
-
-For other error cases, solution can be found in the [`pair-nequip`](https://github.com/mir-group/pair_nequip) repository, as we share the same architecture.
-
-
-
-If the compilation is successful, the executable `lmp` can be found at `{path_to_lammps_dir}/build`.
-To use this binary easily, create a soft link to your bin directory, which should be included in your `$PATH`.
-
-```bash
-ln -s {absolute_path_to_lammps_directory}/build/lmp $HOME/.local/bin/lmp
-```
-
-This allows you to run the binary using `lmp -in my_lammps_script.lmp`.
-
-#### Single-GPU MD
-
-For single-GPU MD simulations, the `e3gnn` pair_style should be used. A minimal input script is provided below:
-```txt
-units metal
-atom_style atomic
-pair_style e3gnn
-pair_coeff * * {path to serial model} {space separated chemical species}
-```
-
-#### Multi-GPU MD
-
-For multi-GPU MD simulations, the `e3gnn/parallel` pair_style should be used. A minimal input script is provided below:
-```txt
-units metal
-atom_style atomic
-pair_style e3gnn/parallel
-pair_coeff * * {number of message-passing layers} {directory of parallel model} {space separated chemical species}
-```
-
-For example,
-
-```txt
-pair_style e3gnn/parallel
-pair_coeff * * 4 ./deployed_parallel Hf O
-```
-The number of message-passing layers corresponds to the number of `*.pt` files in the `./deployed_parallel` directory.
-
-To deploy LAMMPS models from checkpoints for both serial and parallel execution, use [`sevenn_get_model`](#deployment).
-
-It is expected that there is one GPU per MPI process. If the number of available GPUs is less than the number of MPI processes, the simulation may run inefficiently.
-
-> [!CAUTION]
-> Currently, the parallel version encounters an error when one of the subdomain cells contains no atoms. This issue can be addressed using the `processors` command and, more effectively, the `fix balance` command in LAMMPS. A patch for this issue will be released in a future update.
-
-### Application of SevenNet-0
-If you are interested in practical applications of SevenNet, please refer to [this paper](https://arxiv.org/abs/2501.05211) (data available on [Zenodo](https://doi.org/10.5281/zenodo.15205477)).
-This study utilized SevenNet-0 for simulating liquid electrolytes.
-
-The fine-tuning procedure and associated input files are accessible through the links above, specifically within the `Fine-tuning.tar.xz` archive on Zenodo.
-
-The YAML file used for fine-tuning can be obtained using the following command:
-```bash
-sevenn_preset fine_tune_le > input.yaml
-```
-
-## Citation
-
-If you use this code, please cite our paper:
-```txt
-@article{park_scalable_2024,
- title = {Scalable Parallel Algorithm for Graph Neural Network Interatomic Potentials in Molecular Dynamics Simulations},
- volume = {20},
- doi = {10.1021/acs.jctc.4c00190},
- number = {11},
- journal = {J. Chem. Theory Comput.},
- author = {Park, Yutack and Kim, Jaesun and Hwang, Seungwoo and Han, Seungwu},
- year = {2024},
- pages = {4857--4868},
-}
-```
-
-If you utilize the multi-fidelity feature of this code or the pretrained model SevenNet-MF-ompa, please cite the following paper:
-```txt
-@article{kim_sevennet_mf_2024,
- title = {Data-Efficient Multifidelity Training for High-Fidelity Machine Learning Interatomic Potentials},
- volume = {147},
- doi = {10.1021/jacs.4c14455},
- number = {1},
- journal = {J. Am. Chem. Soc.},
- author = {Kim, Jaesun and Kim, Jisu and Kim, Jaehoon and Lee, Jiho and Park, Yutack and Kang, Youngho and Han, Seungwu},
- year = {2024},
- pages = {1042--1054},
-```
diff --git a/mace-bench/3rdparty/SevenNet/sevenn.egg-info/SOURCES.txt b/mace-bench/3rdparty/SevenNet/sevenn.egg-info/SOURCES.txt
deleted file mode 100644
index ec2fcaf24bf78ec9500e8a82055f86ff705daaae..0000000000000000000000000000000000000000
--- a/mace-bench/3rdparty/SevenNet/sevenn.egg-info/SOURCES.txt
+++ /dev/null
@@ -1,87 +0,0 @@
-LICENSE
-README.md
-pyproject.toml
-setup.cfg
-sevenn/__init__.py
-sevenn/_const.py
-sevenn/_keys.py
-sevenn/atom_graph_data.py
-sevenn/calculator.py
-sevenn/checkpoint.py
-sevenn/error_recorder.py
-sevenn/logger.py
-sevenn/logo_ascii
-sevenn/model_build.py
-sevenn/pair_d3.so
-sevenn/parse_input.py
-sevenn/py.typed
-sevenn/sevenn_logger.py
-sevenn/sevennet_calculator.py
-sevenn/util.py
-sevenn.egg-info/PKG-INFO
-sevenn.egg-info/SOURCES.txt
-sevenn.egg-info/dependency_links.txt
-sevenn.egg-info/entry_points.txt
-sevenn.egg-info/requires.txt
-sevenn.egg-info/top_level.txt
-sevenn/main/__init__.py
-sevenn/main/sevenn.py
-sevenn/main/sevenn_cp.py
-sevenn/main/sevenn_get_model.py
-sevenn/main/sevenn_graph_build.py
-sevenn/main/sevenn_inference.py
-sevenn/main/sevenn_patch_lammps.py
-sevenn/main/sevenn_preset.py
-sevenn/nn/__init__.py
-sevenn/nn/activation.py
-sevenn/nn/convolution.py
-sevenn/nn/cue_helper.py
-sevenn/nn/edge_embedding.py
-sevenn/nn/equivariant_gate.py
-sevenn/nn/force_output.py
-sevenn/nn/interaction_blocks.py
-sevenn/nn/linear.py
-sevenn/nn/node_embedding.py
-sevenn/nn/scale.py
-sevenn/nn/self_connection.py
-sevenn/nn/sequential.py
-sevenn/nn/util.py
-sevenn/pair_e3gnn/comm_brick.cpp
-sevenn/pair_e3gnn/comm_brick.h
-sevenn/pair_e3gnn/pair_d3.cu
-sevenn/pair_e3gnn/pair_d3.h
-sevenn/pair_e3gnn/pair_d3_for_ase.cu
-sevenn/pair_e3gnn/pair_d3_for_ase.h
-sevenn/pair_e3gnn/pair_d3_pars.h
-sevenn/pair_e3gnn/pair_e3gnn.cpp
-sevenn/pair_e3gnn/pair_e3gnn.h
-sevenn/pair_e3gnn/pair_e3gnn_parallel.cpp
-sevenn/pair_e3gnn/pair_e3gnn_parallel.h
-sevenn/pair_e3gnn/patch_lammps.sh
-sevenn/presets/MF_0.yaml
-sevenn/presets/base.yaml
-sevenn/presets/fine_tune.yaml
-sevenn/presets/fine_tune_le.yaml
-sevenn/presets/multi_modal.yaml
-sevenn/presets/sevennet-0.yaml
-sevenn/presets/sevennet-l3i5.yaml
-sevenn/scripts/__init__.py
-sevenn/scripts/backward_compatibility.py
-sevenn/scripts/convert_model_modality.py
-sevenn/scripts/deploy.py
-sevenn/scripts/graph_build.py
-sevenn/scripts/inference.py
-sevenn/scripts/processing_continue.py
-sevenn/scripts/processing_dataset.py
-sevenn/scripts/processing_epoch.py
-sevenn/scripts/train.py
-sevenn/train/__init__.py
-sevenn/train/atoms_dataset.py
-sevenn/train/collate.py
-sevenn/train/dataload.py
-sevenn/train/dataset.py
-sevenn/train/graph_dataset.py
-sevenn/train/loss.py
-sevenn/train/modal_dataset.py
-sevenn/train/optim.py
-sevenn/train/trainer.py
\ No newline at end of file
diff --git a/mace-bench/3rdparty/SevenNet/sevenn.egg-info/dependency_links.txt b/mace-bench/3rdparty/SevenNet/sevenn.egg-info/dependency_links.txt
deleted file mode 100644
index 8b137891791fe96927ad78e64b0aad7bded08bdc..0000000000000000000000000000000000000000
--- a/mace-bench/3rdparty/SevenNet/sevenn.egg-info/dependency_links.txt
+++ /dev/null
@@ -1 +0,0 @@
-
diff --git a/mace-bench/3rdparty/SevenNet/sevenn.egg-info/entry_points.txt b/mace-bench/3rdparty/SevenNet/sevenn.egg-info/entry_points.txt
deleted file mode 100644
index f16f9e24d0305b11e6e1cb3b510a1fe0f82ce8a7..0000000000000000000000000000000000000000
--- a/mace-bench/3rdparty/SevenNet/sevenn.egg-info/entry_points.txt
+++ /dev/null
@@ -1,8 +0,0 @@
-[console_scripts]
-sevenn = sevenn.main.sevenn:main
-sevenn_cp = sevenn.main.sevenn_cp:main
-sevenn_get_model = sevenn.main.sevenn_get_model:main
-sevenn_graph_build = sevenn.main.sevenn_graph_build:main
-sevenn_inference = sevenn.main.sevenn_inference:main
-sevenn_patch_lammps = sevenn.main.sevenn_patch_lammps:main
-sevenn_preset = sevenn.main.sevenn_preset:main
diff --git a/mace-bench/3rdparty/SevenNet/sevenn.egg-info/requires.txt b/mace-bench/3rdparty/SevenNet/sevenn.egg-info/requires.txt
deleted file mode 100644
index 4da931088467494bf70f587ec2e47c02926c580e..0000000000000000000000000000000000000000
--- a/mace-bench/3rdparty/SevenNet/sevenn.egg-info/requires.txt
+++ /dev/null
@@ -1,30 +0,0 @@
-ase
-braceexpand
-pyyaml
-e3nn>=0.5.0
-tqdm
-scikit-learn
-torch_geometric>=2.5.0
-numpy
-matscipy
-pandas
-requests
-setuptools>=61.0
-
-[cueq11]
-
-[cueq11:python_version >= "3.10"]
-cuequivariance>=0.4.0
-cuequivariance-torch>=0.4.0
-cuequivariance-ops-torch-cu11
-
-[cueq12]
-
-[cueq12:python_version >= "3.10"]
-cuequivariance>=0.4.0
-cuequivariance-torch>=0.4.0
-cuequivariance-ops-torch-cu12
-
-[test]
-pytest
-pytest-cov>=5
diff --git a/mace-bench/3rdparty/SevenNet/sevenn.egg-info/top_level.txt b/mace-bench/3rdparty/SevenNet/sevenn.egg-info/top_level.txt
deleted file mode 100644
index 5f58d61142989dda3381ac7da7ca3f9ce4606e5b..0000000000000000000000000000000000000000
--- a/mace-bench/3rdparty/SevenNet/sevenn.egg-info/top_level.txt
+++ /dev/null
@@ -1 +0,0 @@
-sevenn
diff --git a/mace-bench/3rdparty/SevenNet/sevenn/__init__.py b/mace-bench/3rdparty/SevenNet/sevenn/__init__.py
deleted file mode 100644
index 6145e442c54f2249f48cfb7303611a7241a48b6e..0000000000000000000000000000000000000000
--- a/mace-bench/3rdparty/SevenNet/sevenn/__init__.py
+++ /dev/null
@@ -1,13 +0,0 @@
-from importlib.metadata import version
-
-from packaging.version import Version
-
-__version__ = version('sevenn')
-
-from e3nn import __version__ as e3nn_ver
-
-if Version(e3nn_ver) < Version('0.5.0'):
- raise ValueError(
- 'The e3nn version MUST be 0.5.0 or later due to changes in CG coefficient '
- 'convention.'
- )
diff --git a/mace-bench/3rdparty/SevenNet/sevenn/_const.py b/mace-bench/3rdparty/SevenNet/sevenn/_const.py
deleted file mode 100644
index 284b64e49c4e7c25daca517df44ae221065a9084..0000000000000000000000000000000000000000
--- a/mace-bench/3rdparty/SevenNet/sevenn/_const.py
+++ /dev/null
@@ -1,310 +0,0 @@
-import os
-from enum import Enum
-from typing import Dict
-
-import torch
-
-import sevenn._keys as KEY
-from sevenn.nn.activation import ShiftedSoftPlus
-
-NUM_UNIV_ELEMENT = 119 # Z = 0 ~ 118
-
-IMPLEMENTED_RADIAL_BASIS = ['bessel']
-IMPLEMENTED_CUTOFF_FUNCTION = ['poly_cut', 'XPLOR']
-# TODO: support None. This became difficult because of parallel model
-IMPLEMENTED_SELF_CONNECTION_TYPE = ['nequip', 'linear']
-IMPLEMENTED_INTERACTION_TYPE = ['nequip']
-
-IMPLEMENTED_SHIFT = ['per_atom_energy_mean', 'elemwise_reference_energies']
-IMPLEMENTED_SCALE = ['force_rms', 'per_atom_energy_std', 'elemwise_force_rms']
-
-SUPPORTING_METRICS = ['RMSE', 'ComponentRMSE', 'MAE', 'Loss']
-SUPPORTING_ERROR_TYPES = [
- 'TotalEnergy',
- 'Energy',
- 'Force',
- 'Stress',
- 'Stress_GPa',
- 'TotalLoss',
-]
-
-IMPLEMENTED_MODEL = ['E3_equivariant_model']
-
-# string input to real torch function
-ACTIVATION = {
- 'relu': torch.nn.functional.relu,
- 'silu': torch.nn.functional.silu,
- 'tanh': torch.tanh,
- 'abs': torch.abs,
- 'ssp': ShiftedSoftPlus,
- 'sigmoid': torch.sigmoid,
- 'elu': torch.nn.functional.elu,
-}
-ACTIVATION_FOR_EVEN = {
- 'ssp': ShiftedSoftPlus,
- 'silu': torch.nn.functional.silu,
-}
-ACTIVATION_FOR_ODD = {'tanh': torch.tanh, 'abs': torch.abs}
-ACTIVATION_DICT = {'e': ACTIVATION_FOR_EVEN, 'o': ACTIVATION_FOR_ODD}
-
-_prefix = os.path.abspath(f'{os.path.dirname(__file__)}/pretrained_potentials')
-SEVENNET_0_11Jul2024 = f'{_prefix}/SevenNet_0__11Jul2024/checkpoint_sevennet_0.pth'
-SEVENNET_0_22May2024 = f'{_prefix}/SevenNet_0__22May2024/checkpoint_sevennet_0.pth'
-SEVENNET_l3i5 = f'{_prefix}/SevenNet_l3i5/checkpoint_l3i5.pth'
-SEVENNET_MF_0 = f'{_prefix}/SevenNet_MF_0/checkpoint_sevennet_mf_0.pth'
-SEVENNET_MF_ompa = f'{_prefix}/SevenNet_MF_ompa/checkpoint_sevennet_mf_ompa.pth'
-SEVENNET_omat = f'{_prefix}/SevenNet_omat/checkpoint_sevennet_omat.pth'
-
-_git_prefix = 'https://github.com/MDIL-SNU/SevenNet/releases/download'
-CHECKPOINT_DOWNLOAD_LINKS = {
- SEVENNET_MF_ompa: f'{_git_prefix}/v0.11.0.cp/checkpoint_sevennet_mf_ompa.pth',
- SEVENNET_omat: f'{_git_prefix}/v0.11.0.cp/checkpoint_sevennet_omat.pth',
-}
-# to avoid torch script to compile torch_geometry.data
-AtomGraphDataType = Dict[str, torch.Tensor]
-
-
-class LossType(Enum): # only used for train_v1, do not use it afterwards
- ENERGY = 'energy' # eV or eV/atom
- FORCE = 'force' # eV/A
- STRESS = 'stress' # kB
-
-
-def error_record_condition(x):
- if type(x) is not list:
- return False
- for v in x:
- if type(v) is not list or len(v) != 2:
- return False
- if v[0] not in SUPPORTING_ERROR_TYPES:
- return False
- if v[0] == 'TotalLoss':
- continue
- if v[1] not in SUPPORTING_METRICS:
- return False
- return True
-
-
-DEFAULT_E3_EQUIVARIANT_MODEL_CONFIG = {
- KEY.CUTOFF: 4.5,
- KEY.NODE_FEATURE_MULTIPLICITY: 32,
- KEY.IRREPS_MANUAL: False,
- KEY.LMAX: 1,
- KEY.LMAX_EDGE: -1, # -1 means lmax_edge = lmax
- KEY.LMAX_NODE: -1, # -1 means lmax_node = lmax
- KEY.IS_PARITY: True,
- KEY.NUM_CONVOLUTION: 3,
- KEY.RADIAL_BASIS: {
- KEY.RADIAL_BASIS_NAME: 'bessel',
- },
- KEY.CUTOFF_FUNCTION: {
- KEY.CUTOFF_FUNCTION_NAME: 'poly_cut',
- },
- KEY.ACTIVATION_RADIAL: 'silu',
- KEY.ACTIVATION_SCARLAR: {'e': 'silu', 'o': 'tanh'},
- KEY.ACTIVATION_GATE: {'e': 'silu', 'o': 'tanh'},
- KEY.CONVOLUTION_WEIGHT_NN_HIDDEN_NEURONS: [64, 64],
- # KEY.AVG_NUM_NEIGH: True, # deprecated
- # KEY.TRAIN_AVG_NUM_NEIGH: False, # deprecated
- KEY.CONV_DENOMINATOR: 'avg_num_neigh',
- KEY.TRAIN_DENOMINTAOR: False,
- KEY.TRAIN_SHIFT_SCALE: False,
- # KEY.OPTIMIZE_BY_REDUCE: True, # deprecated, always True
- KEY.USE_BIAS_IN_LINEAR: False,
- KEY.USE_MODAL_NODE_EMBEDDING: False,
- KEY.USE_MODAL_SELF_INTER_INTRO: False,
- KEY.USE_MODAL_SELF_INTER_OUTRO: False,
- KEY.USE_MODAL_OUTPUT_BLOCK: False,
- KEY.READOUT_AS_FCN: False,
- # Applied af readout as fcn is True
- KEY.READOUT_FCN_HIDDEN_NEURONS: [30, 30],
- KEY.READOUT_FCN_ACTIVATION: 'relu',
- KEY.SELF_CONNECTION_TYPE: 'nequip',
- KEY.INTERACTION_TYPE: 'nequip',
- KEY._NORMALIZE_SPH: True,
- KEY.CUEQUIVARIANCE_CONFIG: {},
-}
-
-
-# Basically, "If provided, it should be type of ..."
-MODEL_CONFIG_CONDITION = {
- KEY.NODE_FEATURE_MULTIPLICITY: int,
- KEY.LMAX: int,
- KEY.LMAX_EDGE: int,
- KEY.LMAX_NODE: int,
- KEY.IS_PARITY: bool,
- KEY.RADIAL_BASIS: {
- KEY.RADIAL_BASIS_NAME: lambda x: x in IMPLEMENTED_RADIAL_BASIS,
- },
- KEY.CUTOFF_FUNCTION: {
- KEY.CUTOFF_FUNCTION_NAME: lambda x: x in IMPLEMENTED_CUTOFF_FUNCTION,
- },
- KEY.CUTOFF: float,
- KEY.NUM_CONVOLUTION: int,
- KEY.CONV_DENOMINATOR: lambda x: isinstance(x, float)
- or x
- in [
- 'avg_num_neigh',
- 'sqrt_avg_num_neigh',
- ],
- KEY.CONVOLUTION_WEIGHT_NN_HIDDEN_NEURONS: list,
- KEY.TRAIN_SHIFT_SCALE: bool,
- KEY.TRAIN_DENOMINTAOR: bool,
- KEY.USE_BIAS_IN_LINEAR: bool,
- KEY.USE_MODAL_NODE_EMBEDDING: bool,
- KEY.USE_MODAL_SELF_INTER_INTRO: bool,
- KEY.USE_MODAL_SELF_INTER_OUTRO: bool,
- KEY.USE_MODAL_OUTPUT_BLOCK: bool,
- KEY.READOUT_AS_FCN: bool,
- KEY.READOUT_FCN_HIDDEN_NEURONS: list,
- KEY.READOUT_FCN_ACTIVATION: str,
- KEY.ACTIVATION_RADIAL: str,
- KEY.SELF_CONNECTION_TYPE: lambda x: (
- x in IMPLEMENTED_SELF_CONNECTION_TYPE
- or (
- isinstance(x, list)
- and all(sc in IMPLEMENTED_SELF_CONNECTION_TYPE for sc in x)
- )
- ),
- KEY.INTERACTION_TYPE: lambda x: x in IMPLEMENTED_INTERACTION_TYPE,
- KEY._NORMALIZE_SPH: bool,
- KEY.CUEQUIVARIANCE_CONFIG: dict,
-}
-
-
-def model_defaults(config):
- defaults = DEFAULT_E3_EQUIVARIANT_MODEL_CONFIG
-
- if KEY.READOUT_AS_FCN not in config:
- config[KEY.READOUT_AS_FCN] = defaults[KEY.READOUT_AS_FCN]
- if config[KEY.READOUT_AS_FCN] is False:
- defaults.pop(KEY.READOUT_FCN_ACTIVATION, None)
- defaults.pop(KEY.READOUT_FCN_HIDDEN_NEURONS, None)
-
- return defaults
-
-
-DEFAULT_DATA_CONFIG = {
- KEY.DTYPE: 'single',
- KEY.DATA_FORMAT: 'ase',
- KEY.DATA_FORMAT_ARGS: {},
- KEY.SAVE_DATASET: False,
- KEY.SAVE_BY_LABEL: False,
- KEY.SAVE_BY_TRAIN_VALID: False,
- KEY.RATIO: 0.0,
- KEY.BATCH_SIZE: 6,
- KEY.PREPROCESS_NUM_CORES: 1,
- KEY.COMPUTE_STATISTICS: True,
- KEY.DATASET_TYPE: 'graph',
- # KEY.USE_SPECIES_WISE_SHIFT_SCALE: False,
- KEY.USE_MODAL_WISE_SHIFT: False,
- KEY.USE_MODAL_WISE_SCALE: False,
- KEY.SHIFT: 'per_atom_energy_mean',
- KEY.SCALE: 'force_rms',
- # KEY.DATA_SHUFFLE: True,
- # KEY.DATA_WEIGHT: False,
- # KEY.DATA_MODALITY: False,
-}
-
-DATA_CONFIG_CONDITION = {
- KEY.DTYPE: str,
- KEY.DATA_FORMAT: str,
- KEY.DATA_FORMAT_ARGS: dict,
- KEY.SAVE_DATASET: str,
- KEY.SAVE_BY_LABEL: bool,
- KEY.SAVE_BY_TRAIN_VALID: bool,
- KEY.RATIO: float,
- KEY.BATCH_SIZE: int,
- KEY.PREPROCESS_NUM_CORES: int,
- KEY.DATASET_TYPE: lambda x: x in ['graph', 'atoms'],
- # KEY.USE_SPECIES_WISE_SHIFT_SCALE: bool,
- KEY.SHIFT: lambda x: type(x) in [float, list] or x in IMPLEMENTED_SHIFT,
- KEY.SCALE: lambda x: type(x) in [float, list] or x in IMPLEMENTED_SCALE,
- KEY.USE_MODAL_WISE_SHIFT: bool,
- KEY.USE_MODAL_WISE_SCALE: bool,
- # KEY.DATA_SHUFFLE: bool,
- KEY.COMPUTE_STATISTICS: bool,
- # KEY.DATA_WEIGHT: bool,
- # KEY.DATA_MODALITY: bool,
-}
-
-
-def data_defaults(config):
- defaults = DEFAULT_DATA_CONFIG
- if KEY.LOAD_VALIDSET in config:
- defaults.pop(KEY.RATIO, None)
- return defaults
-
-
-DEFAULT_TRAINING_CONFIG = {
- KEY.RANDOM_SEED: 1,
- KEY.EPOCH: 300,
- KEY.LOSS: 'mse',
- KEY.LOSS_PARAM: {},
- KEY.OPTIMIZER: 'adam',
- KEY.OPTIM_PARAM: {},
- KEY.SCHEDULER: 'exponentiallr',
- KEY.SCHEDULER_PARAM: {},
- KEY.FORCE_WEIGHT: 0.1,
- KEY.STRESS_WEIGHT: 1e-6, # SIMPLE-NN default
- KEY.PER_EPOCH: 5,
- # KEY.USE_TESTSET: False,
- KEY.CONTINUE: {
- KEY.CHECKPOINT: False,
- KEY.RESET_OPTIMIZER: False,
- KEY.RESET_SCHEDULER: False,
- KEY.RESET_EPOCH: False,
- KEY.USE_STATISTIC_VALUES_OF_CHECKPOINT: True,
- KEY.USE_STATISTIC_VALUES_FOR_CP_MODAL_ONLY: True,
- },
- # KEY.DEFAULT_MODAL: 'common',
- KEY.CSV_LOG: 'log.csv',
- KEY.NUM_WORKERS: 0,
- KEY.IS_TRAIN_STRESS: True,
- KEY.TRAIN_SHUFFLE: True,
- KEY.ERROR_RECORD: [
- ['Energy', 'RMSE'],
- ['Force', 'RMSE'],
- ['Stress', 'RMSE'],
- ['TotalLoss', 'None'],
- ],
- KEY.BEST_METRIC: 'TotalLoss',
- KEY.USE_WEIGHT: False,
- KEY.USE_MODALITY: False,
-}
-
-
-TRAINING_CONFIG_CONDITION = {
- KEY.RANDOM_SEED: int,
- KEY.EPOCH: int,
- KEY.FORCE_WEIGHT: float,
- KEY.STRESS_WEIGHT: float,
- KEY.USE_TESTSET: None, # Not used
- KEY.NUM_WORKERS: int,
- KEY.PER_EPOCH: int,
- KEY.CONTINUE: {
- KEY.CHECKPOINT: str,
- KEY.RESET_OPTIMIZER: bool,
- KEY.RESET_SCHEDULER: bool,
- KEY.RESET_EPOCH: bool,
- KEY.USE_STATISTIC_VALUES_OF_CHECKPOINT: bool,
- KEY.USE_STATISTIC_VALUES_FOR_CP_MODAL_ONLY: bool,
- },
- KEY.DEFAULT_MODAL: str,
- KEY.IS_TRAIN_STRESS: bool,
- KEY.TRAIN_SHUFFLE: bool,
- KEY.ERROR_RECORD: error_record_condition,
- KEY.BEST_METRIC: str,
- KEY.CSV_LOG: str,
- KEY.USE_MODALITY: bool,
- KEY.USE_WEIGHT: bool,
-}
-
-
-def train_defaults(config):
- defaults = DEFAULT_TRAINING_CONFIG
- if KEY.IS_TRAIN_STRESS not in config:
- config[KEY.IS_TRAIN_STRESS] = defaults[KEY.IS_TRAIN_STRESS]
- if not config[KEY.IS_TRAIN_STRESS]:
- defaults.pop(KEY.STRESS_WEIGHT, None)
- return defaults
diff --git a/mace-bench/3rdparty/SevenNet/sevenn/_keys.py b/mace-bench/3rdparty/SevenNet/sevenn/_keys.py
deleted file mode 100644
index 1ff5a614484c81d9418f3c84cd0f7b9144384b55..0000000000000000000000000000000000000000
--- a/mace-bench/3rdparty/SevenNet/sevenn/_keys.py
+++ /dev/null
@@ -1,226 +0,0 @@
-"""
-How to add new feature?
-
-1. Add new key to this file.
-2. Add new key to _const.py
-2.1. if the type of input is consistent,
- write adequate condition and default to _const.py.
-2.2. if the type of input is not consistent,
- you must add your own input validation code to
- parse_input.py
-"""
-
-from typing import Final
-
-# see
-# https://github.com/pytorch/pytorch/issues/52312
-# for FYI
-
-# ~~ keys ~~ #
-# PyG : primitive key of torch_geometric.data.Data type
-
-# ==================================================#
-# ~~~~~~~~~~~~~~~~~ KEY for data ~~~~~~~~~~~~~~~~~~ #
-# ==================================================#
-# some raw properties of graph
-ATOMIC_NUMBERS: Final[str] = 'atomic_numbers' # (N)
-POS: Final[str] = 'pos' # (N, 3) PyG
-CELL: Final[str] = 'cell_lattice_vectors' # (3, 3)
-CELL_SHIFT: Final[str] = 'pbc_shift' # (N, 3)
-CELL_VOLUME: Final[str] = 'cell_volume'
-
-EDGE_VEC: Final[str] = 'edge_vec' # (N_edge, 3)
-EDGE_LENGTH: Final[str] = 'edge_length' # (N_edge, 1)
-
-# some primary data of graph
-EDGE_IDX: Final[str] = 'edge_index' # (2, N_edge) PyG
-ATOM_TYPE: Final[str] = 'atom_type' # (N) one-hot index of nodes
-NODE_FEATURE: Final[str] = 'x' # (N, ?) PyG
-NODE_FEATURE_GHOST: Final[str] = 'x_ghost'
-NODE_ATTR: Final[str] = 'node_attr' # (N, N_species) from one_hot
-MODAL_ATTR: Final[str] = (
- 'modal_attr' # (1, N_modalities) for handling multi-modal
-)
-MODAL_TYPE: Final[str] = 'modal_type' # (1) one-hot index of modal
-EDGE_ATTR: Final[str] = 'edge_attr' # (from spherical harmonics)
-EDGE_EMBEDDING: Final[str] = 'edge_embedding' # (from edge embedding)
-
-# inputs of loss function
-ENERGY: Final[str] = 'total_energy' # (1)
-FORCE: Final[str] = 'force_of_atoms' # (N, 3)
-STRESS: Final[str] = 'stress' # (6)
-
-# This is for training, per atom scale.
-SCALED_ENERGY: Final[str] = 'scaled_total_energy'
-
-# general outputs of models
-SCALED_ATOMIC_ENERGY: Final[str] = 'scaled_atomic_energy'
-ATOMIC_ENERGY: Final[str] = 'atomic_energy'
-PRED_TOTAL_ENERGY: Final[str] = 'inferred_total_energy'
-
-PRED_PER_ATOM_ENERGY: Final[str] = 'inferred_per_atom_energy'
-PER_ATOM_ENERGY: Final[str] = 'per_atom_energy'
-
-PRED_FORCE: Final[str] = 'inferred_force'
-SCALED_FORCE: Final[str] = 'scaled_force'
-
-PRED_STRESS: Final[str] = 'inferred_stress'
-SCALED_STRESS: Final[str] = 'scaled_stress'
-
-# very general data property for AtomGraphData
-NUM_ATOMS: Final[str] = 'num_atoms' # int
-NUM_GHOSTS: Final[str] = 'num_ghosts'
-NLOCAL: Final[str] = 'nlocal' # only for lammps parallel, must be on cpu
-USER_LABEL: Final[str] = 'user_label'
-DATA_WEIGHT: Final[str] = 'data_weight' # weight for given data
-DATA_MODALITY: Final[str] = (
- 'data_modality' # modality of given data. e.g. PBE and SCAN
-)
-BATCH: Final[str] = 'batch'
-
-TAG = 'tag' # replace USER_LABEL
-
-# etc
-SELF_CONNECTION_TEMP: Final[str] = 'self_cont_tmp'
-BATCH_SIZE: Final[str] = 'batch_size'
-INFO: Final[str] = 'data_info'
-
-# something special
-LABEL_NONE: Final[str] = 'No_label'
-
-# ==================================================#
-# ~~~~~~ KEY for train/data configuration ~~~~~~~~ #
-# ==================================================#
-PREPROCESS_NUM_CORES = 'preprocess_num_cores'
-SAVE_DATASET = 'save_dataset_path'
-SAVE_BY_LABEL = 'save_by_label'
-SAVE_BY_TRAIN_VALID = 'save_by_train_valid'
-DATA_FORMAT = 'data_format'
-DATA_FORMAT_ARGS = 'data_format_args'
-STRUCTURE_LIST = 'structure_list'
-LOAD_DATASET = 'load_dataset_path' # not used in v2
-LOAD_TRAINSET = 'load_trainset_path'
-LOAD_VALIDSET = 'load_validset_path'
-LOAD_TESTSET = 'load_testset_path'
-FORMAT_OUTPUTS = 'format_outputs_for_ase'
-COMPUTE_STATISTICS = 'compute_statistics'
-DATASET_TYPE = 'dataset_type'
-
-RANDOM_SEED = 'random_seed'
-RATIO = 'data_divide_ratio'
-USE_TESTSET = 'use_testset'
-EPOCH = 'epoch'
-LOSS = 'loss'
-LOSS_PARAM = 'loss_param'
-OPTIMIZER = 'optimizer'
-OPTIM_PARAM = 'optim_param'
-SCHEDULER = 'scheduler'
-SCHEDULER_PARAM = 'scheduler_param'
-FORCE_WEIGHT = 'force_loss_weight'
-STRESS_WEIGHT = 'stress_loss_weight'
-DEVICE = 'device'
-DTYPE = 'dtype'
-
-TRAIN_SHUFFLE = 'train_shuffle'
-
-IS_TRAIN_STRESS = 'is_train_stress'
-
-CONTINUE = 'continue'
-CHECKPOINT = 'checkpoint'
-RESET_OPTIMIZER = 'reset_optimizer'
-RESET_SCHEDULER = 'reset_scheduler'
-RESET_EPOCH = 'reset_epoch'
-USE_STATISTIC_VALUES_OF_CHECKPOINT = 'use_statistic_values_of_checkpoint'
-USE_STATISTIC_VALUES_FOR_CP_MODAL_ONLY = (
- 'use_statistic_values_for_cp_modal_only'
-)
-
-CSV_LOG = 'csv_log'
-
-ERROR_RECORD = 'error_record'
-BEST_METRIC = 'best_metric'
-
-NUM_WORKERS = 'num_workers' # not work
-
-RANK = 'rank'
-LOCAL_RANK = 'local_rank'
-WORLD_SIZE = 'world_size'
-IS_DDP = 'is_ddp'
-DDP_BACKEND = 'ddp_backend'
-PER_EPOCH = 'per_epoch'
-
-USE_WEIGHT = 'use_weight'
-USE_MODALITY = 'use_modality'
-DEFAULT_MODAL = 'default_modal'
-
-
-# ==================================================#
-# ~~~~~~~~ KEY for model configuration ~~~~~~~~~~~ #
-# ==================================================#
-# ~~ global model configuration ~~ #
-# note that these names are directly used for input.yaml for user input
-MODEL_TYPE = '_model_type'
-CUTOFF = 'cutoff'
-CHEMICAL_SPECIES = 'chemical_species'
-MODAL_LIST = 'modal_list'
-CHEMICAL_SPECIES_BY_ATOMIC_NUMBER = '_chemical_species_by_atomic_number'
-NUM_SPECIES = '_number_of_species'
-NUM_MODALITIES = '_number_of_modalities'
-TYPE_MAP = '_type_map'
-MODAL_MAP = '_modal_map'
-
-# ~~ E3 equivariant model build configuration keys ~~ #
-# see model_build default_config for type
-IRREPS_MANUAL = 'irreps_manual'
-NODE_FEATURE_MULTIPLICITY = 'channel'
-
-RADIAL_BASIS = 'radial_basis'
-BESSEL_BASIS_NUM = 'bessel_basis_num'
-
-CUTOFF_FUNCTION = 'cutoff_function'
-POLY_CUT_P = 'poly_cut_p_value'
-
-LMAX = 'lmax'
-LMAX_EDGE = 'lmax_edge'
-LMAX_NODE = 'lmax_node'
-IS_PARITY = 'is_parity'
-CONVOLUTION_WEIGHT_NN_HIDDEN_NEURONS = 'weight_nn_hidden_neurons'
-NUM_CONVOLUTION = 'num_convolution_layer'
-ACTIVATION_SCARLAR = 'act_scalar'
-ACTIVATION_GATE = 'act_gate'
-ACTIVATION_RADIAL = 'act_radial'
-
-SELF_CONNECTION_TYPE = 'self_connection_type'
-
-RADIAL_BASIS_NAME = 'radial_basis_name'
-CUTOFF_FUNCTION_NAME = 'cutoff_function_name'
-
-USE_BIAS_IN_LINEAR = 'use_bias_in_linear'
-
-USE_MODAL_NODE_EMBEDDING = 'use_modal_node_embedding'
-USE_MODAL_SELF_INTER_INTRO = 'use_modal_self_inter_intro'
-USE_MODAL_SELF_INTER_OUTRO = 'use_modal_self_inter_outro'
-USE_MODAL_OUTPUT_BLOCK = 'use_modal_output_block'
-
-READOUT_AS_FCN = 'readout_as_fcn'
-READOUT_FCN_HIDDEN_NEURONS = 'readout_fcn_hidden_neurons'
-READOUT_FCN_ACTIVATION = 'readout_fcn_activation'
-
-AVG_NUM_NEIGH = 'avg_num_neigh'
-CONV_DENOMINATOR = 'conv_denominator'
-SHIFT = 'shift'
-SCALE = 'scale'
-
-USE_SPECIES_WISE_SHIFT_SCALE = 'use_species_wise_shift_scale'
-USE_MODAL_WISE_SHIFT = 'use_modal_wise_shift'
-USE_MODAL_WISE_SCALE = 'use_modal_wise_scale'
-
-TRAIN_SHIFT_SCALE = 'train_shift_scale'
-TRAIN_DENOMINTAOR = 'train_denominator'
-INTERACTION_TYPE = 'interaction_type'
-TRAIN_AVG_NUM_NEIGH = 'train_avg_num_neigh' # deprecated
-
-CUEQUIVARIANCE_CONFIG = 'cuequivariance_config'
-
-_NORMALIZE_SPH = '_normalize_sph'
-OPTIMIZE_BY_REDUCE = 'optimize_by_reduce'
diff --git a/mace-bench/3rdparty/SevenNet/sevenn/atom_graph_data.py b/mace-bench/3rdparty/SevenNet/sevenn/atom_graph_data.py
deleted file mode 100644
index e0de629a5e6e83352ba266d10099f2324658e35f..0000000000000000000000000000000000000000
--- a/mace-bench/3rdparty/SevenNet/sevenn/atom_graph_data.py
+++ /dev/null
@@ -1,75 +0,0 @@
-from typing import Optional
-
-import torch
-import torch_geometric.data
-
-import sevenn._keys as KEY
-import sevenn.util
-
-
-class AtomGraphData(torch_geometric.data.Data):
- """
- Args:
- x (Tensor, optional): atomic numbers with shape :obj:`[num_nodes,
- atomic_numbers]`. (default: :obj:`None`)
- edge_index (LongTensor, optional): Graph connectivity in coordinate
- format with shape :obj:`[2, num_edges]`. (default: :obj:`None`)
- edge_attr (Tensor, optional): Edge feature matrix with shape
- :obj:`[num_edges, num_edge_features]`. (default: :obj:`None`)
- y_energy: scalar # unit of eV (VASP raw)
- y_force: [num_nodes, 3] # unit of eV/A (VASP raw)
- y_stress: [6] # [xx, yy, zz, xy, yz, zx] # unit of eV/A^3 (VASP raw)
- pos (Tensor, optional): Node position matrix with shape
- :obj:`[num_nodes, num_dimensions]`. (default: :obj:`None`)
- **kwargs (optional): Additional attributes.
-
- x, y_force, pos should be aligned with each other.
- """
-
- def __init__(
- self,
- x: Optional[torch.Tensor] = None,
- edge_index: Optional[torch.Tensor] = None,
- pos: Optional[torch.Tensor] = None,
- edge_attr: Optional[torch.Tensor] = None,
- **kwargs
- ):
- super(AtomGraphData, self).__init__(x, edge_index, edge_attr, pos=pos)
- self[KEY.NODE_ATTR] = x # ?
- for k, v in kwargs.items():
- self[k] = v
-
- def to_numpy_dict(self):
- # This is not debugged yet!
- dct = {
- k: v.detach().cpu().numpy() if type(v) is torch.Tensor else v
- for k, v in self.items()
- }
- return dct
-
- def fit_dimension(self):
- per_atom_keys = [
- KEY.ATOMIC_NUMBERS,
- KEY.ATOMIC_ENERGY,
- KEY.POS,
- KEY.FORCE,
- KEY.PRED_FORCE,
- ]
- natoms = self.num_atoms.item()
- for k, v in self.items():
- if not isinstance(v, torch.Tensor):
- continue
- if natoms == 1 and k in per_atom_keys:
- self[k] = v.squeeze().unsqueeze(0)
- else:
- self[k] = v.squeeze()
- return self
-
- @staticmethod
- def from_numpy_dict(dct):
- for k, v in dct.items():
- if k == KEY.CELL_SHIFT:
- dct[k] = torch.Tensor(v) # this is special
- else:
- dct[k] = sevenn.util.dtype_correct(v)
- return AtomGraphData(**dct)
diff --git a/mace-bench/3rdparty/SevenNet/sevenn/build.ninja b/mace-bench/3rdparty/SevenNet/sevenn/build.ninja
deleted file mode 100644
index 799fed8fb0821b7a90494d0d99803a078a1c8b52..0000000000000000000000000000000000000000
--- a/mace-bench/3rdparty/SevenNet/sevenn/build.ninja
+++ /dev/null
@@ -1,33 +0,0 @@
-ninja_required_version = 1.3
-cxx = c++
-nvcc = /usr/local/cuda/bin/nvcc
-
-cflags = -DTORCH_EXTENSION_NAME=pair_d3 -DTORCH_API_INCLUDE_EXTENSION_H -DPYBIND11_COMPILER_TYPE=\"_gcc\" -DPYBIND11_STDLIB=\"_libstdcpp\" -DPYBIND11_BUILD_ABI=\"_cxxabi1011\" -isystem /home/mazhaojia/pkg/miniconda3/envs/7net-cueq/lib/python3.10/site-packages/torch/include -isystem /home/mazhaojia/pkg/miniconda3/envs/7net-cueq/lib/python3.10/site-packages/torch/include/torch/csrc/api/include -isystem /home/mazhaojia/pkg/miniconda3/envs/7net-cueq/lib/python3.10/site-packages/torch/include/TH -isystem /home/mazhaojia/pkg/miniconda3/envs/7net-cueq/lib/python3.10/site-packages/torch/include/THC -isystem /usr/local/cuda/include -isystem /home/mazhaojia/pkg/miniconda3/envs/7net-cueq/include/python3.10 -D_GLIBCXX_USE_CXX11_ABI=0 -fPIC -std=c++17
-post_cflags =
-cuda_cflags = -DTORCH_EXTENSION_NAME=pair_d3 -DTORCH_API_INCLUDE_EXTENSION_H -DPYBIND11_COMPILER_TYPE=\"_gcc\" -DPYBIND11_STDLIB=\"_libstdcpp\" -DPYBIND11_BUILD_ABI=\"_cxxabi1011\" -isystem /home/mazhaojia/pkg/miniconda3/envs/7net-cueq/lib/python3.10/site-packages/torch/include -isystem /home/mazhaojia/pkg/miniconda3/envs/7net-cueq/lib/python3.10/site-packages/torch/include/torch/csrc/api/include -isystem /home/mazhaojia/pkg/miniconda3/envs/7net-cueq/lib/python3.10/site-packages/torch/include/TH -isystem /home/mazhaojia/pkg/miniconda3/envs/7net-cueq/lib/python3.10/site-packages/torch/include/THC -isystem /usr/local/cuda/include -isystem /home/mazhaojia/pkg/miniconda3/envs/7net-cueq/include/python3.10 -D_GLIBCXX_USE_CXX11_ABI=0 -D__CUDA_NO_HALF_OPERATORS__ -D__CUDA_NO_HALF_CONVERSIONS__ -D__CUDA_NO_BFLOAT16_CONVERSIONS__ -D__CUDA_NO_HALF2_OPERATORS__ --expt-relaxed-constexpr -gencode=arch=compute_61,code=sm_61 -gencode=arch=compute_70,code=sm_70 -gencode=arch=compute_75,code=sm_75 -gencode=arch=compute_80,code=sm_80 -gencode=arch=compute_86,code=sm_86 -gencode=arch=compute_89,code=sm_89 -gencode=arch=compute_90,code=sm_90 --compiler-options '-fPIC' -O3 --expt-relaxed-constexpr -fmad=false -std=c++17
-cuda_post_cflags =
-cuda_dlink_post_cflags =
-ldflags = -shared -L/home/mazhaojia/pkg/miniconda3/envs/7net-cueq/lib/python3.10/site-packages/torch/lib -lc10 -lc10_cuda -ltorch_cpu -ltorch_cuda -ltorch -ltorch_python -L/usr/local/cuda/lib64 -lcudart
-
-rule compile
- command = $cxx -MMD -MF $out.d $cflags -c $in -o $out $post_cflags
- depfile = $out.d
- deps = gcc
-
-rule cuda_compile
- depfile = $out.d
- deps = gcc
- command = $nvcc --generate-dependencies-with-compile --dependency-output $out.d $cuda_cflags -c $in -o $out $cuda_post_cflags
-
-
-
-rule link
- command = $cxx $in $ldflags -o $out
-
-build pair_d3_for_ase.cuda.o: cuda_compile /home/mazhaojia/mace-project/mace-bench/3rdparty/SevenNet/sevenn/pair_e3gnn/pair_d3_for_ase.cu
-
-
-
-build pair_d3.so: link pair_d3_for_ase.cuda.o
-
-default pair_d3.so
diff --git a/mace-bench/3rdparty/SevenNet/sevenn/calculator.py b/mace-bench/3rdparty/SevenNet/sevenn/calculator.py
deleted file mode 100644
index e237886bd9bac00bab902219c8bba16f6c5991b4..0000000000000000000000000000000000000000
--- a/mace-bench/3rdparty/SevenNet/sevenn/calculator.py
+++ /dev/null
@@ -1,846 +0,0 @@
-import ctypes
-import os
-import pathlib
-import warnings
-from typing import Any, Dict, Optional, Union
-
-import numpy as np
-import torch
-import torch.jit
-import torch.jit._script
-from ase.calculators.calculator import Calculator, all_changes
-from ase.calculators.mixing import SumCalculator
-from ase.data import chemical_symbols
-
-import sevenn._keys as KEY
-import sevenn.util as util
-from sevenn.atom_graph_data import AtomGraphData
-from sevenn.nn.sequential import AtomGraphSequential
-from sevenn.train.dataload import unlabeled_atoms_to_graph
-import logging
-
-torch_script_type = torch.jit._script.RecursiveScriptModule
-
-
-class SevenNetCalculator(Calculator):
- """Supporting properties:
- 'free_energy', 'energy', 'forces', 'stress', 'energies'
- free_energy equals energy. 'energies' stores atomic energy.
-
- Multi-GPU acceleration is not supported with ASE calculator.
- You should use LAMMPS for the acceleration.
- """
-
- def __init__(
- self,
- model: Union[str, pathlib.PurePath, AtomGraphSequential] = '7net-0',
- file_type: str = 'checkpoint',
- device: Union[torch.device, str] = 'auto',
- modal: Optional[str] = None,
- enable_cueq: bool = False,
- sevennet_config: Optional[Dict] = None, # Not used in logic, just meta info
- **kwargs,
- ):
- """Initialize SevenNetCalculator.
-
- Parameters
- ----------
- model: str | Path | AtomGraphSequential, default='7net-0'
- Name of pretrained models (7net-mf-ompa, 7net-omat, 7net-l3i5, 7net-0) or
- path to the checkpoint, deployed model or the model itself
- file_type: str, default='checkpoint'
- one of 'checkpoint' | 'torchscript' | 'model_instance'
- device: str | torch.device, default='auto'
- if not given, use CUDA if available
- modal: str | None, default=None
- modal (fidelity) if given model is multi-modal model. for 7net-mf-ompa,
- it should be one of 'mpa' (MPtrj + sAlex) or 'omat24' (OMat24)
- case insensitive
- enable_cueq: bool, default=False
- if True, use cuEquivariant to accelerate inference.
- sevennet_config: dict | None, default=None
- Not used, but can be used to carry meta information of this calculator
- """
- print("&&& Initializing SevenNetCalculator")
- super().__init__(**kwargs)
- self.sevennet_config = None
-
- if isinstance(model, pathlib.PurePath):
- model = str(model)
-
- allowed_file_types = ['checkpoint', 'torchscript', 'model_instance']
- file_type = file_type.lower()
- if file_type not in allowed_file_types:
- raise ValueError(f'file_type not in {allowed_file_types}')
-
- if enable_cueq and file_type in ['model_instance', 'torchscript']:
- warnings.warn(
- 'file_type should be checkpoint to enable cueq. cueq set to False'
- )
- enable_cueq = False
-
- if isinstance(device, str): # TODO: do we really need this?
- if device == 'auto':
- self.device = torch.device(
- 'cuda' if torch.cuda.is_available() else 'cpu'
- )
- else:
- self.device = torch.device(device)
- else:
- self.device = device
-
- if file_type == 'checkpoint' and isinstance(model, str):
- cp = util.load_checkpoint(model)
-
- backend = 'e3nn' if not enable_cueq else 'cueq'
- model_loaded = cp.build_model(backend)
- model_loaded.set_is_batch_data(False)
-
- self.type_map = cp.config[KEY.TYPE_MAP]
- self.cutoff = cp.config[KEY.CUTOFF]
- self.sevennet_config = cp.config
-
- elif file_type == 'torchscript' and isinstance(model, str):
- if modal:
- raise NotImplementedError()
- extra_dict = {
- 'chemical_symbols_to_index': b'',
- 'cutoff': b'',
- 'num_species': b'',
- 'model_type': b'',
- 'version': b'',
- 'dtype': b'',
- 'time': b'',
- }
- model_loaded = torch.jit.load(
- model, _extra_files=extra_dict, map_location=self.device
- )
- chem_symbols = extra_dict['chemical_symbols_to_index'].decode('utf-8')
- sym_to_num = {sym: n for n, sym in enumerate(chemical_symbols)}
- self.type_map = {
- sym_to_num[sym]: i for i, sym in enumerate(chem_symbols.split())
- }
- self.cutoff = float(extra_dict['cutoff'].decode('utf-8'))
-
- elif isinstance(model, AtomGraphSequential):
- if model.type_map is None:
- raise ValueError(
- 'Model must have the type_map to be used with calculator'
- )
- if model.cutoff == 0.0:
- raise ValueError('Model cutoff seems not initialized')
- model.eval_type_map = torch.tensor(True) # ?
- model.set_is_batch_data(False)
- model_loaded = model
- self.type_map = model.type_map
- self.cutoff = model.cutoff
- else:
- raise ValueError('Unexpected input combinations')
-
- if self.sevennet_config is None and sevennet_config is not None:
- self.sevennet_config = sevennet_config
-
- self.model = model_loaded
-
- self.modal = None
- if isinstance(self.model, AtomGraphSequential):
- modal_map = self.model.modal_map
- if modal_map:
- modal_ava = list(modal_map.keys())
- if not modal:
- raise ValueError(f'modal argument missing (avail: {modal_ava})')
- elif modal not in modal_ava:
- raise ValueError(f'unknown modal {modal} (not in {modal_ava})')
- self.modal = modal
- elif not self.model.modal_map and modal:
- warnings.warn(f'modal={modal} is ignored as model has no modal_map')
-
- self.model.to(self.device)
- self.model.eval()
- self.implemented_properties = [
- 'free_energy',
- 'energy',
- 'forces',
- 'stress',
- 'energies',
- ]
-
- def set_atoms(self, atoms):
- # called by ase, when atoms.calc = calc
- zs = tuple(set(atoms.get_atomic_numbers()))
- for z in zs:
- if z not in self.type_map:
- sp = list(self.type_map.keys())
- raise ValueError(
- f'Model do not know atomic number: {z}, (knows: {sp})'
- )
-
- def output_to_results(self, output):
- energy = output[KEY.PRED_TOTAL_ENERGY].detach().cpu().item()
- num_atoms = output['num_atoms'].item()
- atomic_energies = output[KEY.ATOMIC_ENERGY].detach().cpu().numpy().flatten()
- forces = output[KEY.PRED_FORCE].detach().cpu().numpy()[:num_atoms, :]
- stress = np.array(
- (-output[KEY.PRED_STRESS])
- .detach()
- .cpu()
- .numpy()[[0, 1, 2, 4, 5, 3]] # as voigt notation
- )
- # Store results
- return {
- 'free_energy': energy,
- 'energy': energy,
- 'energies': atomic_energies,
- 'forces': forces,
- 'stress': stress,
- 'num_edges': output[KEY.EDGE_IDX].shape[1],
- }
-
- def calculate(self, atoms=None, properties=None, system_changes=all_changes):
- # call parent class to set necessary atom attributes
- Calculator.calculate(self, atoms, properties, system_changes)
- if atoms is None:
- raise ValueError('No atoms to evaluate')
- data = AtomGraphData.from_numpy_dict(
- unlabeled_atoms_to_graph(atoms, self.cutoff)
- )
- if self.modal:
- data[KEY.DATA_MODALITY] = self.modal
-
- data.to(self.device) # type: ignore
-
- if isinstance(self.model, torch_script_type):
- data[KEY.NODE_FEATURE] = torch.tensor(
- [self.type_map[z.item()] for z in data[KEY.NODE_FEATURE]],
- dtype=torch.int64,
- device=self.device,
- )
- data[KEY.POS].requires_grad_(True) # backward compatibility
- data[KEY.EDGE_VEC].requires_grad_(True) # backward compatibility
- data = data.to_dict()
- del data['data_info']
-
- import logging
- logging.debug(f"data: {data}")
- # logging.debug(f"data[pos]: {data['pos']}")
- # logging.debug(f"data[x]: {data['x']}")
- logging.debug(f"data[cell_lattice_vectors]: {data['cell_lattice_vectors']}")
- logging.debug(f"data[cell_volume]: {data['cell_volume']}")
- output = self.model(data)
- # logging.info(f"input: {data}")
- # logging.info(f"output[{KEY.PRED_TOTAL_ENERGY}] = {output[KEY.PRED_TOTAL_ENERGY]}")
- # logging.info(f"output[{KEY.PRED_FORCE}] = {output[KEY.PRED_FORCE]}")
- # logging.info(f"output[{KEY.PRED_STRESS}] = {output[KEY.PRED_STRESS]}")
- self.results = self.output_to_results(output)
- # logging.debug(f"results['energy'] = {self.results['energy']}")
- # logging.debug(f"results['forces'] = {self.results['forces']}")
- # logging.debug(f"results['stress'] = {self.results['stress']}")
-
- def predict_one(self, atoms):
- if atoms is None:
- raise ValueError('No atoms to evaluate')
- data = AtomGraphData.from_numpy_dict(
- unlabeled_atoms_to_graph(atoms, self.cutoff)
- )
- if self.modal:
- data[KEY.DATA_MODALITY] = self.modal
-
- data.to(self.device) # type: ignore
-
- if isinstance(self.model, torch_script_type):
- data[KEY.NODE_FEATURE] = torch.tensor(
- [self.type_map[z.item()] for z in data[KEY.NODE_FEATURE]],
- dtype=torch.int64,
- device=self.device,
- )
- data[KEY.POS].requires_grad_(True) # backward compatibility
- data[KEY.EDGE_VEC].requires_grad_(True) # backward compatibility
- data = data.to_dict()
- del data['data_info']
-
- return self.model(data)
-
-
-
- def predict(self, atoms_list, properties=None):
-
- # if len(atoms_list) == 1:
- # output = self.predict_one(atoms_list[0])
- # predictions = {}
- # predictions['energy'] = output[KEY.PRED_TOTAL_ENERGY].to(torch.float64).unsqueeze(0)
- # predictions['forces'] = output[KEY.PRED_FORCE].to(torch.float64).unsqueeze(0)
- # voigt = (-output[KEY.PRED_STRESS])[[0, 1, 2, 4, 5, 3]].to(torch.float64).unsqueeze(0)
- # stress_list = []
- # for i in range(voigt.shape[0]):
- # stress_list.append(self._stress2tensor(voigt[i,:]))
- # predictions['stress'] = torch.stack(stress_list, dim=0).view(-1,3,3)
- # return predictions
-
-
- if not atoms_list:
- raise ValueError("Empty atoms_list provided")
-
- if not isinstance(atoms_list, list):
- atoms_list = [atoms_list]
-
- # Convert atoms to graph data
- graph_list = []
- for atoms in atoms_list:
- data = AtomGraphData.from_numpy_dict(
- unlabeled_atoms_to_graph(atoms, self.cutoff)
- )
- if self.modal:
- data[KEY.DATA_MODALITY] = self.modal
-
- if isinstance(self.model, torch_script_type):
- data[KEY.NODE_FEATURE] = torch.tensor(
- [self.type_map[z.item()] for z in data[KEY.NODE_FEATURE]],
- dtype=torch.int64,
- device=self.device,
- )
- data[KEY.POS].requires_grad_(True) # backward compatibility
- data[KEY.EDGE_VEC].requires_grad_(True) # backward compatibility
-
- graph_list.append(data)
-
- # Process graphs based on model type
- # was_batch_mode = True
- if isinstance(self.model, AtomGraphSequential):
- # was_batch_mode = self.model.is_batch_data
- self.model.set_is_batch_data(True)
- self.model.eval()
-
- # Batch the data if there are multiple atoms
- from torch_geometric.loader.dataloader import Collater
- batched_data = Collater(graph_list)(graph_list)
- batched_data = batched_data.to(self.device)
-
- import logging
- logging.debug(f"batched_data: {batched_data}")
- # logging.debug(f"batched_data[pos]: {batched_data['pos']}")
- # logging.debug(f"batched_data[x]: {batched_data['x']}")
- logging.debug(f"batched_data[cell_lattice_vectors]: {batched_data['cell_lattice_vectors']}")
- logging.debug(f"batched_data[cell_volume]: {batched_data['cell_volume']}")
- # Run model on batched data
- if isinstance(self.model, torch_script_type):
- batched_dict = batched_data.to_dict()
- if 'data_info' in batched_dict:
- del batched_dict['data_info']
- output = self.model(batched_dict)
- else:
- output = self.model(batched_data)
-
- # Convert to list of individual outputs using util.to_atom_graph_list
- # logging.info(f"input: {batched_data}")
- # logging.info(f"output[{KEY.PRED_TOTAL_ENERGY}] = {output[KEY.PRED_TOTAL_ENERGY]}")
- # logging.info(f"output[{KEY.PRED_FORCE}] = {output[KEY.PRED_FORCE]}")
- # logging.info(f"output[{KEY.PRED_STRESS}] = {output[KEY.PRED_STRESS]}")
-
- predictions = {}
- predictions['energy'] = output[KEY.PRED_TOTAL_ENERGY].to(torch.float64).detach()
- predictions['forces'] = output[KEY.PRED_FORCE].to(torch.float64).detach()
- voigt = (-output[KEY.PRED_STRESS])[:, [0, 1, 2, 4, 5, 3]].to(torch.float64).detach()
- stress_list = []
- for i in range(voigt.shape[0]):
- stress_list.append(self._stress2tensor(voigt[i,:]))
- predictions['stress'] = torch.stack(stress_list, dim=0).view(-1,3,3).detach()
-
- # logging.debug(f"predictions['energy'] = {predictions['energy']}")
- # logging.debug(f"predictions['forces'] = {predictions['forces']}")
- # logging.debug(f"predictions['stress'] = {predictions['stress']}")
- return predictions
-
- def _stress2tensor(self, stress):
- tensor = torch.tensor(
- [
- [stress[0], stress[5], stress[4]],
- [stress[5], stress[1], stress[3]],
- [stress[4], stress[3], stress[2]],
- ],
- device=self.device
- )
- return tensor
-
-
-class SevenNetD3Calculator(SumCalculator):
- def __init__(
- self,
- model: Union[str, pathlib.PurePath, AtomGraphSequential] = '7net-0',
- file_type: str = 'checkpoint',
- device: Union[torch.device, str] = 'auto',
- sevennet_config: Optional[Any] = None, # hold meta information
- damping_type: str = 'damp_bj',
- functional_name: str = 'pbe',
- vdw_cutoff: float = 9000, # au^2, 0.52917726 angstrom = 1 au
- cn_cutoff: float = 1600, # au^2, 0.52917726 angstrom = 1 au
- batch_size=10,
- **kwargs,
- ):
- """Initialize SevenNetD3Calculator. CUDA required.
-
- Parameters
- ----------
- model: str | Path | AtomGraphSequential
- Name of pretrained models (7net-mf-ompa, 7net-omat, 7net-l3i5, 7net-0) or
- path to the checkpoint, deployed model or the model itself
- file_type: str, default='checkpoint'
- one of 'checkpoint' | 'torchscript' | 'model_instance'
- device: str | torch.device, default='auto'
- if not given, use CUDA if available
- modal: str | None, default=None
- modal (fidelity) if given model is multi-modal model. for 7net-mf-ompa,
- it should be one of 'mpa' (MPtrj + sAlex) or 'omat24' (OMat24)
- enable_cueq: bool, default=False
- if True, use cuEquivariant to accelerate inference.
- damping_type: str, default='damp_bj'
- Damping type of D3, one of 'damp_bj' | 'damp_zero'
- functional_name: str, default='pbe'
- Target functional name of D3 parameters.
- vdw_cutoff: float, default=9000
- vdw cutoff of D3 calculator in au
- cn_cutoff: float, default=1600
- cn cutoff of D3 calculator in au
- """
- self.d3_calc = D3Calculator(
- damping_type=damping_type,
- functional_name=functional_name,
- vdw_cutoff=vdw_cutoff,
- cn_cutoff=cn_cutoff,
- **kwargs,
- )
-
- self.sevennet_calc = SevenNetCalculator(
- model=model,
- file_type=file_type,
- device=device,
- sevennet_config=sevennet_config,
- **kwargs,
- )
-
- super().__init__([self.sevennet_calc, self.d3_calc])
-
- self.device = device
- self.d3_calcs = []
- for _ in range(batch_size):
- self.d3_calcs.append(
- D3Calculator(
- damping_type=damping_type,
- functional_name=functional_name,
- vdw_cutoff=vdw_cutoff,
- cn_cutoff=cn_cutoff,
- **kwargs,
- )
- )
-
-
- def predict(self, atoms_list):
- """Predict the energy and forces for a list of atoms.
- """
- # Call the predict method of the first calculator (SevenNetCalculator)
- predictions = self.sevennet_calc.predict(atoms_list)
-
- energy_list = []
- forces_list = []
- stress_list = []
- predictions3d = {}
- for i, atoms in enumerate(atoms_list):
- prediction = self.d3_calcs[i].predict_one(atoms)
- energy_list.append(torch.tensor(prediction['energy']))
- forces_list.append(torch.from_numpy(prediction['forces']).to(self.device))
- stress_list.append(self._stress2tensor(torch.from_numpy(prediction['stress'])))
-
- # Convert lists to tensors
- predictions3d['energy'] = torch.stack(energy_list, dim=0).to(self.device)
- predictions3d['forces'] = torch.cat(forces_list, dim=0).view(-1, 3)
- predictions3d['stress'] = torch.stack(stress_list, dim=0).view(-1, 3, 3)
-
- predictions['energy'] += predictions3d['energy'].detach()
- predictions['forces'] += predictions3d['forces'].detach()
- predictions['stress'] += predictions3d['stress'].detach()
-
- return predictions
-
- def _stress2tensor(self, stress):
- tensor = torch.tensor(
- [
- # [stress[0], stress[3], stress[4]],
- # [stress[3], stress[1], stress[5]],
- # [stress[4], stress[5], stress[2]],
- [stress[0], stress[5], stress[4]],
- [stress[5], stress[1], stress[3]],
- [stress[4], stress[3], stress[2]],
- ],
- device=self.device
- )
- return tensor
-
-
-
-def _load(name: str) -> ctypes.CDLL:
- from torch.utils.cpp_extension import LIB_EXT, _get_build_directory, load
-
- # Load the library from the candidate locations
-
- package_dir = os.path.dirname(os.path.abspath(__file__))
- try:
- return ctypes.CDLL(os.path.join(package_dir, f'{name}{LIB_EXT}'))
- except OSError:
- pass
-
- cache_dir = _get_build_directory(name, verbose=False)
- try:
- return ctypes.CDLL(os.path.join(cache_dir, f'{name}{LIB_EXT}'))
- except OSError:
- pass
-
- # Compile the library if it is not found
-
- if os.access(package_dir, os.W_OK):
- compile_dir = package_dir
- else:
- print('Warning: package directory is not writable. Using cache directory.')
- compile_dir = cache_dir
-
- if 'TORCH_CUDA_ARCH_LIST' not in os.environ:
- print('Warning: TORCH_CUDA_ARCH_LIST is not set.')
- print('Warning: Use default CUDA architectures: 61, 70, 75, 80, 86, 89, 90')
- os.environ['TORCH_CUDA_ARCH_LIST'] = '6.1;7.0;7.5;8.0;8.6;8.9;9.0'
-
- load(
- name=name,
- sources=[os.path.join(package_dir, 'pair_e3gnn', 'pair_d3_for_ase.cu')],
- extra_cuda_cflags=['-O3', '--expt-relaxed-constexpr', '-fmad=false'],
- build_directory=compile_dir,
- verbose=True,
- is_python_module=False,
- )
-
- return ctypes.CDLL(os.path.join(compile_dir, f'{name}{LIB_EXT}'))
-
-
-class PairD3(ctypes.Structure):
- pass # Opaque structure; only used as a pointer
-
-
-class D3Calculator(Calculator):
- """ASE calculator for accelerated D3 van der Waals (vdW) correction.
-
- Example:
- from ase.calculators.mixing import SumCalculator
- calc_1 = SevenNetCalculator()
- calc_2 = D3Calculator()
- return SumCalculator([calc_1, calc_2])
-
- This calculator interfaces with the `libpaird3.so` library,
- which is compiled by nvcc during the package installation.
- If you encounter any errors, please verify
- the installation process and the compilation options in `setup.py`.
- Note: Multi-GPU parallel MD is not supported in this mode.
- Note: Cffi could be used, but it was avoided to reduce dependencies.
- """
-
- # Here, free_energy = energy
- implemented_properties = ['free_energy', 'energy', 'forces', 'stress']
-
- def __init__(
- self,
- damping_type: str = 'damp_bj', # damp_bj, damp_zero
- functional_name: str = 'pbe', # check the source code
- vdw_cutoff: float = 9000, # au^2, 0.52917726 angstrom = 1 au
- cn_cutoff: float = 1600, # au^2, 0.52917726 angstrom = 1 au
- **kwargs,
- ):
- super().__init__(**kwargs)
-
- if not torch.cuda.is_available():
- raise NotImplementedError('CPU + D3 is not implemented yet')
-
- self.rthr = vdw_cutoff
- self.cnthr = cn_cutoff
- self.damp_name = damping_type.lower()
- self.func_name = functional_name.lower()
-
- if self.damp_name not in ['damp_bj', 'damp_zero']:
- raise ValueError('Error: Invalid damping type.')
-
- self._lib = _load('pair_d3')
-
- self._lib.pair_init.restype = ctypes.POINTER(PairD3)
- self.pair = self._lib.pair_init()
-
- self._lib.pair_set_atom.argtypes = [
- ctypes.POINTER(PairD3), # PairD3* pair
- ctypes.c_int, # int natoms
- ctypes.c_int, # int ntypes
- ctypes.POINTER(ctypes.c_int), # int* types
- ctypes.POINTER(ctypes.c_double), # double* x
- ]
- self._lib.pair_set_atom.restype = None
-
- self._lib.pair_set_domain.argtypes = [
- ctypes.POINTER(PairD3), # PairD3* pair
- ctypes.c_int, # int xperiodic
- ctypes.c_int, # int yperiodic
- ctypes.c_int, # int zperiodic
- ctypes.POINTER(ctypes.c_double), # double* boxlo
- ctypes.POINTER(ctypes.c_double), # double* boxhi
- ctypes.c_double, # double xy
- ctypes.c_double, # double xz
- ctypes.c_double, # double yz
- ]
- self._lib.pair_set_domain.restype = None
-
- self._lib.pair_run_settings.argtypes = [
- ctypes.POINTER(PairD3), # PairD3* pair
- ctypes.c_double, # double rthr
- ctypes.c_double, # double cnthr
- ctypes.c_char_p, # const char* damp_name
- ctypes.c_char_p, # const char* func_name
- ]
- self._lib.pair_run_settings.restype = None
-
- self._lib.pair_run_coeff.argtypes = [
- ctypes.POINTER(PairD3), # PairD3* pair
- ctypes.POINTER(ctypes.c_int), # int* atomic_numbers
- ]
- self._lib.pair_run_coeff.restype = None
-
- self._lib.pair_run_compute.argtypes = [ctypes.POINTER(PairD3)]
- self._lib.pair_run_compute.restype = None
-
- self._lib.pair_get_energy.argtypes = [ctypes.POINTER(PairD3)]
- self._lib.pair_get_energy.restype = ctypes.c_double
-
- self._lib.pair_get_force.argtypes = [ctypes.POINTER(PairD3)]
- self._lib.pair_get_force.restype = ctypes.POINTER(ctypes.c_double)
-
- self._lib.pair_get_stress.argtypes = [ctypes.POINTER(PairD3)]
- self._lib.pair_get_stress.restype = ctypes.POINTER(ctypes.c_double * 6)
-
- self._lib.pair_fin.argtypes = [ctypes.POINTER(PairD3)]
- self._lib.pair_fin.restype = None
-
- def _idx_to_numbers(self, Z_of_atoms):
- unique_numbers = list(dict.fromkeys(Z_of_atoms))
- return unique_numbers
-
- def _idx_to_types(self, Z_of_atoms):
- unique_numbers = list(dict.fromkeys(Z_of_atoms))
- mapping = {num: idx + 1 for idx, num in enumerate(unique_numbers)}
- atom_types = [mapping[num] for num in Z_of_atoms]
- return atom_types
-
- def _convert_domain_ase2lammps(self, cell):
- qtrans, ltrans = np.linalg.qr(cell.T, mode='complete')
- lammps_cell = ltrans.T
- signs = np.sign(np.diag(lammps_cell))
- lammps_cell = lammps_cell * signs
- qtrans = qtrans * signs
- lammps_cell = lammps_cell[(0, 1, 2, 1, 2, 2), (0, 1, 2, 0, 0, 1)]
- rotator = qtrans.T
- return lammps_cell, rotator
-
- def _stress2tensor(self, stress):
- tensor = np.array(
- [
- [stress[0], stress[3], stress[4]],
- [stress[3], stress[1], stress[5]],
- [stress[4], stress[5], stress[2]],
- ]
- )
- return tensor
-
- def _tensor2stress(self, tensor):
- stress = -np.array(
- [
- tensor[0, 0],
- tensor[1, 1],
- tensor[2, 2],
- tensor[1, 2],
- tensor[0, 2],
- tensor[0, 1],
- ]
- )
- return stress
-
- def calculate(self, atoms=None, properties=None, system_changes=all_changes):
- Calculator.calculate(self, atoms, properties, system_changes)
- if atoms is None:
- raise ValueError('No atoms to evaluate')
-
- if atoms.get_cell().sum() == 0:
- print(
- 'Warning: D3Calculator requires a cell.\n'
- 'Warning: An orthogonal cell large enough is generated.'
- )
- positions = atoms.get_positions()
- min_pos = positions.min(axis=0)
- max_pos = positions.max(axis=0)
- max_cutoff = np.sqrt(max(self.rthr, self.cnthr)) * 0.52917726
-
- cell_lengths = max_pos - min_pos + max_cutoff + 1.0 # extra margin
- cell = np.eye(3) * cell_lengths
-
- atoms.set_cell(cell)
- atoms.set_pbc([True, True, True]) # for minus positions
-
- cell, rotator = self._convert_domain_ase2lammps(atoms.get_cell())
-
- Z_of_atoms = atoms.get_atomic_numbers()
- natoms = len(atoms)
- ntypes = len(set(Z_of_atoms))
- types = (ctypes.c_int * natoms)(*self._idx_to_types(Z_of_atoms))
-
- positions = atoms.get_positions() @ rotator.T
- x_flat = (ctypes.c_double * (natoms * 3))(*positions.flatten())
-
- atomic_numbers = (ctypes.c_int * ntypes)(*self._idx_to_numbers(Z_of_atoms))
-
- boxlo = (ctypes.c_double * 3)(0.0, 0.0, 0.0)
- boxhi = (ctypes.c_double * 3)(cell[0], cell[1], cell[2])
- xy = cell[3]
- xz = cell[4]
- yz = cell[5]
- xperiodic, yperiodic, zperiodic = atoms.get_pbc()
-
- lib = self._lib
- assert lib is not None
- lib.pair_set_atom(self.pair, natoms, ntypes, types, x_flat)
-
- xperiodic = xperiodic.astype(int)
- yperiodic = yperiodic.astype(int)
- zperiodic = zperiodic.astype(int)
- lib.pair_set_domain(
- self.pair, xperiodic, yperiodic, zperiodic, boxlo, boxhi, xy, xz, yz
- )
-
- lib.pair_run_settings(
- self.pair,
- self.rthr,
- self.cnthr,
- self.damp_name.encode('utf-8'),
- self.func_name.encode('utf-8'),
- )
-
- lib.pair_run_coeff(self.pair, atomic_numbers)
- lib.pair_run_compute(self.pair)
-
- result_E = lib.pair_get_energy(self.pair)
-
- result_F_ptr = lib.pair_get_force(self.pair)
- result_F_size = natoms * 3
- result_F = np.ctypeslib.as_array(
- result_F_ptr, shape=(result_F_size,)
- ).reshape((natoms, 3))
- result_F = np.array(result_F)
- result_F = result_F @ rotator
-
- result_S = lib.pair_get_stress(self.pair)
- result_S = np.array(result_S.contents)
- result_S = (
- self._tensor2stress(rotator.T @ self._stress2tensor(result_S) @ rotator)
- / atoms.get_volume()
- )
-
- self.results = {
- 'free_energy': result_E,
- 'energy': result_E,
- 'forces': result_F,
- 'stress': result_S,
- }
-
- def predict_one(self, atoms):
- atoms = atoms.copy()
- if atoms is None:
- raise ValueError('No atoms to evaluate')
-
- if atoms.get_cell().sum() == 0:
- print(
- 'Warning: D3Calculator requires a cell.\n'
- 'Warning: An orthogonal cell large enough is generated.'
- )
- positions = atoms.get_positions()
- min_pos = positions.min(axis=0)
- max_pos = positions.max(axis=0)
- max_cutoff = np.sqrt(max(self.rthr, self.cnthr)) * 0.52917726
-
- cell_lengths = max_pos - min_pos + max_cutoff + 1.0 # extra margin
- cell = np.eye(3) * cell_lengths
-
- atoms.set_cell(cell)
- atoms.set_pbc([True, True, True]) # for minus positions
-
- cell, rotator = self._convert_domain_ase2lammps(atoms.get_cell())
-
- Z_of_atoms = atoms.get_atomic_numbers()
- natoms = len(atoms)
- ntypes = len(set(Z_of_atoms))
- types = (ctypes.c_int * natoms)(*self._idx_to_types(Z_of_atoms))
-
- positions = atoms.get_positions() @ rotator.T
- x_flat = (ctypes.c_double * (natoms * 3))(*positions.flatten())
-
- atomic_numbers = (ctypes.c_int * ntypes)(*self._idx_to_numbers(Z_of_atoms))
-
- boxlo = (ctypes.c_double * 3)(0.0, 0.0, 0.0)
- boxhi = (ctypes.c_double * 3)(cell[0], cell[1], cell[2])
- xy = cell[3]
- xz = cell[4]
- yz = cell[5]
- xperiodic, yperiodic, zperiodic = atoms.get_pbc()
-
- lib = self._lib
- assert lib is not None
- lib.pair_set_atom(self.pair, natoms, ntypes, types, x_flat)
-
- xperiodic = xperiodic.astype(int)
- yperiodic = yperiodic.astype(int)
- zperiodic = zperiodic.astype(int)
- lib.pair_set_domain(
- self.pair, xperiodic, yperiodic, zperiodic, boxlo, boxhi, xy, xz, yz
- )
-
- lib.pair_run_settings(
- self.pair,
- self.rthr,
- self.cnthr,
- self.damp_name.encode('utf-8'),
- self.func_name.encode('utf-8'),
- )
-
- lib.pair_run_coeff(self.pair, atomic_numbers)
- lib.pair_run_compute(self.pair)
-
- result_E = lib.pair_get_energy(self.pair)
-
- result_F_ptr = lib.pair_get_force(self.pair)
- result_F_size = natoms * 3
- result_F = np.ctypeslib.as_array(
- result_F_ptr, shape=(result_F_size,)
- ).reshape((natoms, 3))
- result_F = np.array(result_F)
- result_F = result_F @ rotator
-
- result_S = lib.pair_get_stress(self.pair)
- result_S = np.array(result_S.contents)
- result_S = (
- self._tensor2stress(rotator.T @ self._stress2tensor(result_S) @ rotator)
- / atoms.get_volume()
- )
-
- prediction = {
- 'free_energy': float(result_E),
- 'energy': float(result_E),
- 'forces': result_F.copy(),
- 'stress': result_S.copy(),
- }
-
- return prediction
-
-
- def __del__(self):
- if self._lib is not None:
- self._lib.pair_fin(self.pair)
- self._lib = None
- self.pair = None
-
diff --git a/mace-bench/3rdparty/SevenNet/sevenn/checkpoint.py b/mace-bench/3rdparty/SevenNet/sevenn/checkpoint.py
deleted file mode 100644
index 9d8e2846e21ef48ed12e2e1c8a2b3f367ad18752..0000000000000000000000000000000000000000
--- a/mace-bench/3rdparty/SevenNet/sevenn/checkpoint.py
+++ /dev/null
@@ -1,552 +0,0 @@
-import os
-import pathlib
-import uuid
-import warnings
-from copy import deepcopy
-from datetime import datetime
-from typing import Any, Dict, Optional, Union
-
-import pandas as pd
-from packaging.version import Version
-from torch import Tensor
-from torch import load as torch_load
-
-import sevenn
-import sevenn._const as consts
-import sevenn._keys as KEY
-import sevenn.scripts.backward_compatibility as compat
-from sevenn import model_build
-from sevenn.nn.scale import get_resolved_shift_scale
-from sevenn.nn.sequential import AtomGraphSequential
-
-
-def assert_atoms(atoms1, atoms2, rtol=1e-5, atol=1e-6):
- import numpy as np
-
- def acl(a, b, rtol=rtol, atol=atol):
- return np.allclose(a, b, rtol=rtol, atol=atol)
-
- assert len(atoms1) == len(atoms2)
- assert acl(atoms1.get_cell(), atoms2.get_cell())
- assert acl(atoms1.get_potential_energy(), atoms2.get_potential_energy())
- assert acl(atoms1.get_forces(), atoms2.get_forces(), rtol * 10, atol * 10)
- assert acl(
- atoms1.get_stress(voigt=False),
- atoms2.get_stress(voigt=False),
- rtol * 10,
- atol * 10,
- )
- # assert acl(atoms1.get_potential_energies(), atoms2.get_potential_energies())
-
-
-def copy_state_dict(state_dict) -> dict:
- if isinstance(state_dict, dict):
- return {key: copy_state_dict(value) for key, value in state_dict.items()}
- elif isinstance(state_dict, list):
- return [copy_state_dict(item) for item in state_dict] # type: ignore
- elif isinstance(state_dict, Tensor):
- return state_dict.clone() # type: ignore
- else:
- # For non-tensor values (e.g., scalars, None), return as-is
- return state_dict
-
-
-def _config_cp_routine(config):
- cp_ver = Version(config.get('version', None))
- this_ver = Version(sevenn.__version__)
- if cp_ver > this_ver:
- warnings.warn(f'The checkpoint version ({cp_ver}) is newer than this source'
- f'({this_ver}). This may cause unexpected behaviors')
-
- defaults = {**consts.model_defaults(config)}
- config = compat.patch_old_config(config) # type: ignore
-
- scaler = model_build.init_shift_scale(config)
- shift, scale = get_resolved_shift_scale(
- scaler, config.get(KEY.TYPE_MAP), config.get(KEY.MODAL_MAP, None)
- )
- config['shift'] = shift
- config['scale'] = scale
-
- for k, v in defaults.items():
- if k in config:
- continue
- if os.getenv('SEVENN_DEBUG', False):
- warnings.warn(f'{k} not in config, use default value {v}', UserWarning)
- config[k] = v
-
- for k, v in config.items():
- if isinstance(v, Tensor):
- config[k] = v.cpu()
- return config
-
-
-def _convert_e3nn_and_cueq(stct_src, stct_dst, src_config, from_cueq):
- """
- manually check keys and assert if something unexpected happens
- """
- n_layer = src_config['num_convolution_layer']
-
- linear_module_names = [
- 'onehot_to_feature_x',
- 'reduce_input_to_hidden',
- 'reduce_hidden_to_energy',
- ]
- convolution_module_names = []
- fc_tensor_product_module_names = []
- for i in range(n_layer):
- linear_module_names.append(f'{i}_self_interaction_1')
- linear_module_names.append(f'{i}_self_interaction_2')
- if src_config.get(KEY.SELF_CONNECTION_TYPE) == 'linear':
- linear_module_names.append(f'{i}_self_connection_intro')
- elif src_config.get(KEY.SELF_CONNECTION_TYPE) == 'nequip':
- fc_tensor_product_module_names.append(f'{i}_self_connection_intro')
- convolution_module_names.append(f'{i}_convolution')
-
- # Rule: those keys can be safely ignored before state dict load,
- # except for linear.bias. This should be aborted in advance to
- # this function. Others are not parameters but constants.
- cue_only_linear_followers = ['linear.f.tp.f_fx.module.c']
- e3nn_only_linear_followers = ['linear.bias', 'linear.output_mask']
- ignores_in_linear = cue_only_linear_followers + e3nn_only_linear_followers
-
- cue_only_conv_followers = [
- 'convolution.f.tp.f_fx.module.c',
- 'convolution.f.tp.module.module.f.module.module._f.data',
- ]
- e3nn_only_conv_followers = [
- 'convolution._compiled_main_left_right._w3j',
- 'convolution.weight',
- 'convolution.output_mask',
- ]
- ignores_in_conv = cue_only_conv_followers + e3nn_only_conv_followers
-
- cue_only_fc_followers = ['fc_tensor_product.f.tp.f_fx.module.c']
- e3nn_only_fc_followers = [
- 'fc_tensor_product.output_mask',
- ]
- ignores_in_fc = cue_only_fc_followers + e3nn_only_fc_followers
-
- updated_keys = []
- for k, v in stct_src.items():
- module_name = k.split('.')[0]
- flag = False
- if module_name in linear_module_names:
- for ignore in ignores_in_linear:
- if '.'.join([module_name, ignore]) in k:
- flag = True
- break
- if not flag and k == '.'.join([module_name, 'linear.weight']):
- updated_keys.append(k)
- stct_dst[k] = v.clone().reshape(stct_dst[k].shape)
- flag = True
- assert flag, f'Unexpected key from linear: {k}'
- elif module_name in convolution_module_names:
- for ignore in ignores_in_conv:
- if '.'.join([module_name, ignore]) in k:
- flag = True
- break
- if not flag and (
- k.startswith(f'{module_name}.weight_nn')
- or k == '.'.join([module_name, 'denominator'])
- ):
- updated_keys.append(k)
- stct_dst[k] = v.clone().reshape(stct_dst[k].shape)
- flag = True
- assert flag, f'Unexpected key from linear: {k}'
- elif module_name in fc_tensor_product_module_names:
- for ignore in ignores_in_fc:
- if '.'.join([module_name, ignore]) in k:
- flag = True
- break
- if not flag and k == '.'.join([module_name, 'fc_tensor_product.weight']):
- updated_keys.append(k)
- stct_dst[k] = v.clone().reshape(stct_dst[k].shape)
- flag = True
- assert flag, f'Unexpected key from fc tensor product: {k}'
- else:
- # assert k in stct_dst
- updated_keys.append(k)
- stct_dst[k] = v.clone().reshape(stct_dst[k].shape)
-
- return stct_dst
-
-
-class SevenNetCheckpoint:
- """
- Tool box for checkpoint processed from SevenNet.
- """
-
- def __init__(self, checkpoint_path: Union[pathlib.Path, str]):
- self._checkpoint_path = os.path.abspath(checkpoint_path)
- self._config = None
- self._epoch = None
- self._model_state_dict = None
- self._optimizer_state_dict = None
- self._scheduler_state_dict = None
- self._hash = None
- self._time = None
-
- self._loaded = False
-
- def __repr__(self) -> str:
- cfg = self.config # just alias
- if len(cfg) == 0:
- return ''
- dct = {
- 'Sevennet version': cfg.get('version', 'Not found'),
- 'When': self.time,
- 'Hash': self.hash,
- 'Cutoff': cfg.get('cutoff'),
- 'Channel': cfg.get('channel'),
- 'Lmax': cfg.get('lmax'),
- 'Group (parity)': 'O3' if cfg.get('is_parity') else 'SO3',
- 'Interaction layers': cfg.get('num_convolution_layer'),
- 'Self connection type': cfg.get('self_connection_type', 'nequip'),
- 'Last epoch': self.epoch,
- 'Elements': len(cfg.get('chemical_species', [])),
- }
- if cfg.get('use_modality', False):
- dct['Modality'] = ', '.join(list(cfg.get('_modal_map', {}).keys()))
-
- df = pd.DataFrame.from_dict([dct]).T # type: ignore
- df.columns = ['']
- return df.to_string()
-
- @property
- def checkpoint_path(self) -> str:
- return str(self._checkpoint_path)
-
- @property
- def config(self) -> Dict[str, Any]:
- if not self._loaded:
- self._load()
- assert isinstance(self._config, dict)
- return deepcopy(self._config)
-
- @property
- def model_state_dict(self) -> Dict[str, Any]:
- if not self._loaded:
- self._load()
- assert isinstance(self._model_state_dict, dict)
- return copy_state_dict(self._model_state_dict)
-
- @property
- def optimizer_state_dict(self) -> Dict[str, Any]:
- if not self._loaded:
- self._load()
- assert isinstance(self._optimizer_state_dict, dict)
- return copy_state_dict(self._optimizer_state_dict)
-
- @property
- def scheduler_state_dict(self) -> Dict[str, Any]:
- if not self._loaded:
- self._load()
- assert isinstance(self._scheduler_state_dict, dict)
- return copy_state_dict(self._scheduler_state_dict)
-
- @property
- def epoch(self) -> Optional[int]:
- if not self._loaded:
- self._load()
- return self._epoch
-
- @property
- def time(self) -> str:
- if not self._loaded:
- self._load()
- assert isinstance(self._time, str)
- return self._time
-
- @property
- def hash(self) -> str:
- if not self._loaded:
- self._load()
- assert isinstance(self._hash, str)
- return self._hash
-
- def _load(self) -> None:
- assert not self._loaded
- cp_path = self.checkpoint_path # just alias
-
- cp = torch_load(cp_path, weights_only=False, map_location='cpu')
- self._config_original = cp.get('config', {})
- self._model_state_dict = cp.get('model_state_dict', {})
- self._optimizer_state_dict = cp.get('optimizer_state_dict', {})
- self._scheduler_state_dict = cp.get('scheduler_state_dict', {})
- self._epoch = cp.get('epoch', None)
- self._time = cp.get('time', 'Not found')
- self._hash = cp.get('hash', 'Not found')
-
- if len(self._config_original) == 0:
- warnings.warn(f'config is not found from {cp_path}')
- self._config = {}
- else:
- self._config = _config_cp_routine(self._config_original)
-
- if len(self._model_state_dict) == 0:
- warnings.warn(f'model_state_dict is not found from {cp_path}')
-
- self._loaded = True
-
- def build_model(self, backend: Optional[str] = None) -> AtomGraphSequential:
- from .model_build import build_E3_equivariant_model
-
- use_cue = not backend or backend.lower() in ['cue', 'cueq']
- try:
- cp_using_cue = self.config[KEY.CUEQUIVARIANCE_CONFIG]['use']
- except KeyError:
- cp_using_cue = False
-
- if (not backend) or (use_cue == cp_using_cue):
- # backend not given, or checkpoint backend is same as requested
- model = build_E3_equivariant_model(self.config)
- state_dict = compat.patch_state_dict_if_old(
- self.model_state_dict, self.config, model
- )
- else:
- cfg_new = self.config
- cfg_new[KEY.CUEQUIVARIANCE_CONFIG] = {'use': use_cue}
- model = build_E3_equivariant_model(cfg_new)
- stct_src = compat.patch_state_dict_if_old(
- self.model_state_dict, self.config, model
- )
- state_dict = _convert_e3nn_and_cueq(
- stct_src, model.state_dict(), self.config, from_cueq=cp_using_cue
- )
-
- missing, not_used = model.load_state_dict(state_dict, strict=False)
- if len(not_used) > 0:
- warnings.warn(f'Some keys are not used: {not_used}', UserWarning)
-
- assert len(missing) == 0, f'Missing keys: {missing}'
- return model
-
- def yaml_dict(self, mode: str) -> dict:
- """
- Return dict for input.yaml from checkpoint config
- Dataset paths and statistic values are removed intentionally
- """
- if mode not in ['reproduce', 'continue', 'continue_modal']:
- raise ValueError(f'Unknown mode: {mode}')
-
- ignore = [
- 'when',
- KEY.DDP_BACKEND,
- KEY.LOCAL_RANK,
- KEY.IS_DDP,
- KEY.DEVICE,
- KEY.MODEL_TYPE,
- KEY.SHIFT,
- KEY.SCALE,
- KEY.CONV_DENOMINATOR,
- KEY.SAVE_DATASET,
- KEY.SAVE_BY_LABEL,
- KEY.SAVE_BY_TRAIN_VALID,
- KEY.CONTINUE,
- KEY.LOAD_DATASET, # old
- ]
-
- cfg = self.config
- len_atoms = len(cfg[KEY.TYPE_MAP])
-
- world_size = cfg.pop(KEY.WORLD_SIZE, 1)
- cfg[KEY.BATCH_SIZE] = cfg[KEY.BATCH_SIZE] * world_size
- cfg[KEY.LOAD_TRAINSET] = '**path_to_training_set**'
-
- major, minor, _ = cfg.pop('version', '0.0.0').split('.')[:3]
- if int(major) == 0 and int(minor) <= 9:
- warnings.warn('checkpoint version too old, yaml may wrong')
-
- ret = {'model': {}, 'train': {}, 'data': {}}
- for k, v in cfg.items():
- if k.startswith('_') or k in ignore or k.endswith('set_path'):
- continue
- if k in consts.DEFAULT_E3_EQUIVARIANT_MODEL_CONFIG:
- ret['model'][k] = v
- elif k in consts.DEFAULT_TRAINING_CONFIG:
- ret['train'][k] = v
- elif k in consts.DEFAULT_DATA_CONFIG:
- ret['data'][k] = v
-
- ret['model'][KEY.CHEMICAL_SPECIES] = (
- 'univ' if len_atoms == consts.NUM_UNIV_ELEMENT else 'auto'
- )
- ret['data'][KEY.LOAD_TRAINSET] = '**path_to_trainset**'
- ret['data'][KEY.LOAD_VALIDSET] = '**path_to_validset**'
-
- # TODO
- ret['data'][KEY.SHIFT] = '**failed to infer shift, should be set**'
- ret['data'][KEY.SCALE] = '**failed to infer scale, should be set**'
-
- if mode.startswith('continue'):
- ret['train'].update(
- {KEY.CONTINUE: {KEY.CHECKPOINT: self.checkpoint_path}}
- )
- modal_names = None
- if mode == 'continue_modal' and not cfg.get(KEY.USE_MODALITY, False):
- ret['train'][KEY.USE_MODALITY] = True
-
- # suggest defaults
- ret['model'][KEY.USE_MODAL_NODE_EMBEDDING] = False
- ret['model'][KEY.USE_MODAL_SELF_INTER_INTRO] = True
- ret['model'][KEY.USE_MODAL_SELF_INTER_OUTRO] = True
- ret['model'][KEY.USE_MODAL_OUTPUT_BLOCK] = True
-
- ret['data'][KEY.USE_MODAL_WISE_SHIFT] = True
- ret['data'][KEY.USE_MODAL_WISE_SCALE] = False
-
- modal_names = ['my_modal1', 'my_modal2']
- elif cfg.get(KEY.USE_MODALITY, False):
- modal_names = list(cfg[KEY.MODAL_MAP].keys())
-
- if modal_names:
- ret['data'][KEY.LOAD_TRAINSET] = [
- {'data_modality': mm, 'file_list': [{'file': f'**path_to_{mm}**'}]}
- for mm in modal_names
- ]
-
- return ret
-
- def append_modal(
- self,
- dst_config,
- original_modal_name: str = 'origin',
- working_dir: str = os.getcwd(),
- ):
- """ """
- import sevenn.train.modal_dataset as modal_dataset
- from sevenn.model_build import init_shift_scale
- from sevenn.scripts.convert_model_modality import _append_modal_weight
-
- src_config = self.config
- src_has_no_modal = not src_config.get(KEY.USE_MODALITY, False)
-
- # inherit element things first
- chem_keys = [
- KEY.TYPE_MAP,
- KEY.NUM_SPECIES,
- KEY.CHEMICAL_SPECIES,
- KEY.CHEMICAL_SPECIES_BY_ATOMIC_NUMBER,
- ]
- dst_config.update({k: src_config[k] for k in chem_keys})
-
- if dst_config[KEY.USE_MODAL_WISE_SHIFT] and (
- KEY.SHIFT not in dst_config or not isinstance(dst_config[KEY.SHIFT], str)
- ):
- raise ValueError('To use modal wise shift, keyword shift is required')
- if dst_config[KEY.USE_MODAL_WISE_SCALE] and (
- KEY.SCALE not in dst_config or not isinstance(dst_config[KEY.SCALE], str)
- ):
- raise ValueError('To use modal wise scale, keyword scale is required')
-
- if src_has_no_modal and not dst_config[KEY.USE_MODAL_WISE_SHIFT]:
- dst_config[KEY.SHIFT] = src_config[KEY.SHIFT]
- if src_has_no_modal and not dst_config[KEY.USE_MODAL_WISE_SCALE]:
- dst_config[KEY.SCALE] = src_config[KEY.SCALE]
-
- # get statistics of given datasets of yaml
- # dst_config updated
- _ = modal_dataset.from_config(dst_config, working_dir=working_dir)
- dst_modal_map = dst_config[KEY.MODAL_MAP]
-
- found_modal_names = list(dst_modal_map.keys())
- if len(found_modal_names) == 0:
- raise ValueError('No modality is found from config')
-
- # Check difference btw given modals and new modal map
- orig_modal_map = src_config.get(KEY.MODAL_MAP, {original_modal_name: 0})
- assert isinstance(orig_modal_map, dict)
- new_modal_map = orig_modal_map.copy()
- for modal_name in found_modal_names:
- if modal_name in orig_modal_map: # duplicate, skipping
- continue
- new_modal_map[modal_name] = len(new_modal_map) # assign new
- print(f'New modals: {list(new_modal_map.keys())}')
-
- if src_has_no_modal:
- append_num = len(new_modal_map)
- else:
- append_num = len(new_modal_map) - len(orig_modal_map)
- if append_num == 0:
- raise ValueError('Nothing to append from checkpoint')
-
- dst_config[KEY.NUM_MODALITIES] = len(new_modal_map)
- dst_config[KEY.MODAL_MAP] = new_modal_map
-
- # update dst_config's shift scales based on src_config
- for ss_key, use_mw in (
- (KEY.SHIFT, dst_config[KEY.USE_MODAL_WISE_SHIFT]),
- (KEY.SCALE, dst_config[KEY.USE_MODAL_WISE_SCALE]),
- ):
- if not use_mw: # not using mw ss, just assign
- assert not isinstance(dst_config[ss_key], dict)
- dst_config[ss_key] = src_config[ss_key]
- elif src_has_no_modal:
- assert isinstance(dst_config[ss_key], dict)
- # mw ss, update by dict but use original_modal_name
- dst_config[ss_key].update({original_modal_name: src_config[ss_key]})
- else:
- assert isinstance(dst_config[ss_key], dict)
- # mw ss, update by dict
- dst_config[ss_key].update(src_config[ss_key])
- scaler = init_shift_scale(dst_config)
-
- # finally, prepare updated continuable state dict using above
- orig_model = self.build_model()
- orig_state_dict = orig_model.state_dict()
-
- new_state_dict = copy_state_dict(orig_state_dict)
- for stct_key in orig_state_dict:
- sp = stct_key.split('.')
- k, follower = sp[0], '.'.join(sp[1:])
- if k == 'rescale_atomic_energy' and follower == 'shift':
- new_state_dict[stct_key] = scaler.shift.clone()
- elif k == 'rescale_atomic_energy' and follower == 'scale':
- new_state_dict[stct_key] = scaler.scale.clone()
- elif follower == 'linear.weight' and ( # append linear layer
- (
- dst_config[KEY.USE_MODAL_NODE_EMBEDDING]
- and k.endswith('onehot_to_feature_x')
- )
- or (
- dst_config[KEY.USE_MODAL_SELF_INTER_INTRO]
- and k.endswith('self_interaction_1')
- )
- or (
- dst_config[KEY.USE_MODAL_SELF_INTER_OUTRO]
- and k.endswith('self_interaction_2')
- )
- or (
- dst_config[KEY.USE_MODAL_OUTPUT_BLOCK]
- and k == 'reduce_input_to_hidden'
- )
- ):
- orig_linear = getattr(orig_model._modules[k], 'linear')
- # assert normalization element
- new_state_dict[stct_key] = _append_modal_weight(
- orig_state_dict,
- k,
- orig_linear.irreps_in,
- orig_linear.irreps_out,
- append_num,
- )
-
- dst_config['version'] = sevenn.__version__
-
- return new_state_dict
-
- def get_checkpoint_dict(self) -> dict:
- """
- Return duplicate of this checkpoint with new hash and time.
- Convenient for creating variant of the checkpoint
- """
- return {
- 'config': self.config,
- 'epoch': self.epoch,
- 'model_state_dict': self.model_state_dict,
- 'optimizer_state_dict': self.optimizer_state_dict,
- 'scheduler_state_dict': self.scheduler_state_dict,
- 'time': datetime.now().strftime('%Y-%m-%d %H:%M'),
- 'hash': uuid.uuid4().hex,
- }
diff --git a/mace-bench/3rdparty/SevenNet/sevenn/error_recorder.py b/mace-bench/3rdparty/SevenNet/sevenn/error_recorder.py
deleted file mode 100644
index 5999aea48eb6e6d4e45505f294df1a19aabefe4c..0000000000000000000000000000000000000000
--- a/mace-bench/3rdparty/SevenNet/sevenn/error_recorder.py
+++ /dev/null
@@ -1,430 +0,0 @@
-from copy import deepcopy
-from typing import Any, Callable, Dict, List, Optional, Tuple
-
-import torch
-import torch.distributed as dist
-
-import sevenn._keys as KEY
-from sevenn.train.loss import LossDefinition
-
-from .atom_graph_data import AtomGraphData
-from .train.optim import loss_dict
-
-_ERROR_TYPES = {
- 'TotalEnergy': {
- 'name': 'Energy',
- 'ref_key': KEY.ENERGY,
- 'pred_key': KEY.PRED_TOTAL_ENERGY,
- 'unit': 'eV',
- 'vdim': 1,
- },
- 'Energy': { # by default per-atom for energy
- 'name': 'Energy',
- 'ref_key': KEY.ENERGY,
- 'pred_key': KEY.PRED_TOTAL_ENERGY,
- 'unit': 'eV/atom',
- 'per_atom': True,
- 'vdim': 1,
- },
- 'Force': {
- 'name': 'Force',
- 'ref_key': KEY.FORCE,
- 'pred_key': KEY.PRED_FORCE,
- 'unit': 'eV/Å',
- 'vdim': 3,
- },
- 'Stress': {
- 'name': 'Stress',
- 'ref_key': KEY.STRESS,
- 'pred_key': KEY.PRED_STRESS,
- 'unit': 'kbar',
- 'coeff': 1602.1766208,
- 'vdim': 6,
- },
- 'Stress_GPa': {
- 'name': 'Stress',
- 'ref_key': KEY.STRESS,
- 'pred_key': KEY.PRED_STRESS,
- 'unit': 'GPa',
- 'coeff': 160.21766208,
- 'vdim': 6,
- },
- 'TotalLoss': {
- 'name': 'TotalLoss',
- 'unit': None,
- },
-}
-
-
-def get_err_type(name: str) -> Dict[str, Any]:
- return deepcopy(_ERROR_TYPES[name])
-
-
-def _get_loss_function_from_name(loss_functions, name):
- for loss_def, w in loss_functions:
- if loss_def.name.lower() == name.lower():
- return loss_def, w
- return None, None
-
-
-class AverageNumber:
- def __init__(self):
- self._sum = 0.0
- self._count = 0
-
- def update(self, values: torch.Tensor):
- self._sum += values.sum().item()
- self._count += values.numel()
-
- def _ddp_reduce(self, device):
- _sum = torch.tensor(self._sum, device=device)
- _count = torch.tensor(self._count, device=device)
- dist.all_reduce(_sum, op=dist.ReduceOp.SUM)
- dist.all_reduce(_count, op=dist.ReduceOp.SUM)
- self._sum = _sum.item()
- self._count = _count.item()
-
- def get(self):
- if self._count == 0:
- return torch.nan
- return self._sum / self._count
-
-
-class ErrorMetric:
- """
- Base class for error metrics We always average error by # of structures,
- and designed to collect errors in the middle of iteration (by AverageNumber)
- """
-
- def __init__(
- self,
- name: str,
- ref_key: str,
- pred_key: str,
- coeff: float = 1.0,
- unit: Optional[str] = None,
- per_atom: bool = False,
- ignore_unlabeled: bool = True,
- **kwargs,
- ):
- self.name = name
- self.unit = unit
- self.coeff = coeff
- self.ref_key = ref_key
- self.pred_key = pred_key
- self.per_atom = per_atom
- self.ignore_unlabeled = ignore_unlabeled
- self.value = AverageNumber()
-
- def update(self, output: AtomGraphData):
- raise NotImplementedError
-
- def _retrieve(self, output: AtomGraphData):
- y_ref = output[self.ref_key] * self.coeff
- y_pred = output[self.pred_key] * self.coeff
- if self.per_atom:
- assert y_ref.dim() == 1 and y_pred.dim() == 1
- natoms = output[KEY.NUM_ATOMS]
- y_ref = y_ref / natoms
- y_pred = y_pred / natoms
- if self.ignore_unlabeled:
- unlabelled_idx = torch.isnan(y_ref)
- y_ref = y_ref[~unlabelled_idx]
- y_pred = y_pred[~unlabelled_idx]
- return y_ref, y_pred
-
- def ddp_reduce(self, device):
- self.value._ddp_reduce(device)
-
- def reset(self):
- self.value = AverageNumber()
-
- def get(self):
- return self.value.get()
-
- def key_str(self, with_unit=True):
- if self.unit is None or not with_unit:
- return self.name
- else:
- return f'{self.name} ({self.unit})'
-
- def __str__(self):
- return f'{self.key_str()}: {self.value.get():.6f}'
-
-
-class RMSError(ErrorMetric):
- """
- Vector squared error
- """
-
- def __init__(self, vdim: int = 1, **kwargs):
- super().__init__(**kwargs)
- self.vdim = vdim
- self._se = torch.nn.MSELoss(reduction='none')
-
- def _square_error(self, y_ref, y_pred, vdim: int):
- return self._se(y_ref.view(-1, vdim), y_pred.view(-1, vdim)).sum(dim=1)
-
- def update(self, output: AtomGraphData):
- y_ref, y_pred = self._retrieve(output)
- se = self._square_error(y_ref, y_pred, self.vdim)
- self.value.update(se)
-
- def get(self):
- return self.value.get() ** 0.5
-
-
-class ComponentRMSError(ErrorMetric):
- """
- Ignore vector dim and just average over components
- Results smaller error
- """
-
- def __init__(self, **kwargs):
- super().__init__(**kwargs)
- self._se = torch.nn.MSELoss(reduction='none')
-
- def _square_error(self, y_ref, y_pred):
- return self._se(y_ref, y_pred)
-
- def update(self, output: AtomGraphData):
- y_ref, y_pred = self._retrieve(output)
- y_ref = y_ref.view(-1)
- y_pred = y_pred.view(-1)
- se = self._square_error(y_ref, y_pred)
- self.value.update(se)
-
- def get(self):
- return self.value.get() ** 0.5
-
-
-class MAError(ErrorMetric):
- """
- Average over all component
- """
-
- def __init__(self, **kwargs):
- super().__init__(**kwargs)
-
- def _square_error(self, y_ref, y_pred):
- return torch.abs(y_ref - y_pred)
-
- def update(self, output: AtomGraphData):
- y_ref, y_pred = self._retrieve(output)
- y_ref = y_ref.reshape((-1,))
- y_pred = y_pred.reshape((-1,))
- se = self._square_error(y_ref, y_pred)
- self.value.update(se)
-
-
-class CustomError(ErrorMetric):
- """
- Custom error metric
- Args:
- func: a function that takes y_ref and y_pred
- and returns a list of errors
- """
-
- def __init__(self, func: Callable, **kwargs):
- super().__init__(**kwargs)
- self.func = func
-
- def update(self, output: AtomGraphData):
- y_ref, y_pred = self._retrieve(output)
- se = self.func(y_ref, y_pred) if len(y_ref) > 0 else torch.tensor([])
- self.value.update(se)
-
-
-class LossError(ErrorMetric):
- """
- Error metric that record loss
- """
-
- def __init__(
- self,
- name: str,
- loss_def: LossDefinition,
- **kwargs,
- ):
- super().__init__(
- name,
- ignore_unlabeld=loss_def.ignore_unlabeled,
- **kwargs,
- )
- self.loss_def = loss_def
-
- def update(self, output: AtomGraphData):
- loss = self.loss_def.get_loss(output) # type: ignore
- self.value.update(loss) # type: ignore
-
-
-class CombinedError(ErrorMetric):
- """
- Combine multiple error metrics with weights
- corresponds to a weighted sum of errors (normally used in loss)
- """
-
- def __init__(self, metrics: List[Tuple[ErrorMetric, float]], **kwargs):
- super().__init__(**kwargs)
- self.metrics = metrics
- assert kwargs['unit'] is None
-
- def update(self, output: AtomGraphData):
- for metric, _ in self.metrics:
- metric.update(output)
-
- def reset(self):
- for metric, _ in self.metrics:
- metric.reset()
-
- def ddp_reduce(self, device): # override
- for metric, _ in self.metrics:
- metric.value._ddp_reduce(device)
-
- def get(self):
- val = 0.0
- for metric, weight in self.metrics:
- val += metric.get() * weight
- return val
-
-
-class ErrorRecorder:
- """
- record errors of a model
- """
-
- METRIC_DICT = {
- 'RMSE': RMSError,
- 'ComponentRMSE': ComponentRMSError,
- 'MAE': MAError,
- 'Loss': LossError,
- }
-
- def __init__(self, metrics: List[ErrorMetric]):
- self.history = []
- self.metrics = metrics
-
- def _update(self, output: AtomGraphData):
- for metric in self.metrics:
- metric.update(output)
-
- def update(self, output: AtomGraphData, no_grad=True):
- if no_grad:
- with torch.no_grad():
- self._update(output)
- else:
- self._update(output)
-
- def get_metric_dict(self, with_unit=True):
- return {metric.key_str(with_unit): metric.get() for metric in self.metrics}
-
- def get_current(self):
- dct = {}
- for metric in self.metrics:
- dct[metric.name] = {
- 'value': metric.get(),
- 'unit': metric.unit,
- 'ref_key': metric.ref_key,
- 'pred_key': metric.pred_key,
- }
- return dct
-
- def get_dct(self, prefix=''):
- dct = {}
- if prefix.endswith('_') is False and prefix != '':
- prefix = prefix + '_'
- for metric in self.metrics:
- dct[f'{prefix}{metric.name}'] = f'{metric.get():6f}'
- return dct
-
- def get_key_str(self, name: str):
- for metric in self.metrics:
- if name == metric.name:
- return metric.key_str()
- return None
-
- def epoch_forward(self):
- self.history.append(self.get_current())
- pretty = self.get_metric_dict(with_unit=True)
- for metric in self.metrics:
- metric.reset()
- return pretty # for print
-
- @staticmethod
- def init_total_loss_metric(
- config,
- criteria: Optional[Callable] = None,
- loss_functions: Optional[List[Tuple[LossDefinition, float]]] = None,
- ):
- if criteria is None and loss_functions is None:
- raise ValueError('both criteria and loss functions not given')
-
- is_stress = config[KEY.IS_TRAIN_STRESS]
- metrics = []
- if criteria is not None:
- energy_metric = CustomError(criteria, **get_err_type('Energy'))
- metrics.append((energy_metric, 1))
- force_metric = CustomError(criteria, **get_err_type('Force'))
- metrics.append((force_metric, config[KEY.FORCE_WEIGHT]))
- if is_stress:
- stress_metric = CustomError(criteria, **get_err_type('Stress'))
- metrics.append((stress_metric, config[KEY.STRESS_WEIGHT]))
- else: # TODO: this is hard-coded
- for efs in ['Energy', 'Force', 'Stress']:
- if efs == 'Stress' and not is_stress:
- continue
- lf, w = _get_loss_function_from_name(loss_functions, efs)
- if lf is None:
- raise ValueError(f'{efs} not found from loss_functions')
- metric = LossError(loss_def=lf, **get_err_type(efs))
- metrics.append((metric, w))
-
- total_loss_metric = CombinedError(
- metrics, name='TotalLoss', unit=None, ref_key=None, pred_key=None
- )
- return total_loss_metric
-
- @staticmethod
- def from_config(config: dict, loss_functions=None):
- loss_cls = loss_dict[config.get(KEY.LOSS, 'mse').lower()]
- loss_param = config.get(KEY.LOSS_PARAM, {})
- criteria = loss_cls(**loss_param) if loss_functions is None else None
-
- err_config = config.get(KEY.ERROR_RECORD, False)
- if not err_config:
- raise ValueError(
- 'No error_record config found. Consider util.get_error_recorder'
- )
- err_config_n = []
- if not config.get(KEY.IS_TRAIN_STRESS, True):
- for err_type, metric_name in err_config:
- if 'Stress' in err_type:
- continue
- err_config_n.append((err_type, metric_name))
- err_config = err_config_n
-
- err_metrics = []
- for err_type, metric_name in err_config:
- metric_kwargs = get_err_type(err_type)
- if err_type == 'TotalLoss': # special case
- err_metrics.append(
- ErrorRecorder.init_total_loss_metric(
- config, criteria, loss_functions
- )
- )
- continue
- metric_cls = ErrorRecorder.METRIC_DICT[metric_name]
- assert isinstance(metric_kwargs['name'], str)
- if metric_name == 'Loss':
- if loss_functions is not None:
- metric_cls = LossError
- metric_kwargs['loss_def'], _ = _get_loss_function_from_name(
- loss_functions, metric_kwargs['name']
- )
- else:
- metric_cls = CustomError
- metric_kwargs['func'] = criteria
- metric_kwargs.pop('unit', None)
- metric_kwargs['name'] += f'_{metric_name}'
- err_metrics.append(metric_cls(**metric_kwargs))
- return ErrorRecorder(err_metrics)
diff --git a/mace-bench/3rdparty/SevenNet/sevenn/logger.py b/mace-bench/3rdparty/SevenNet/sevenn/logger.py
deleted file mode 100644
index 1c66af8c8e5a47505d4ffbff4fdf1a63cdcd7b7c..0000000000000000000000000000000000000000
--- a/mace-bench/3rdparty/SevenNet/sevenn/logger.py
+++ /dev/null
@@ -1,336 +0,0 @@
-import os
-import time
-import traceback
-from datetime import datetime
-from typing import Any, Dict, List, Optional
-
-from ase.data import atomic_numbers
-
-import sevenn._keys as KEY
-from sevenn import __version__
-
-CHEM_SYMBOLS = {v: k for k, v in atomic_numbers.items()}
-
-
-class Singleton(type):
- _instances = {}
-
- def __call__(cls, *args, **kwargs):
- if cls not in cls._instances:
- cls._instances[cls] = super(Singleton, cls).__call__(*args, **kwargs)
- return cls._instances[cls]
-
-
-class Logger(metaclass=Singleton):
- SCREEN_WIDTH = 120 # half size of my screen / changed due to stress output
-
- def __init__(
- self, filename: Optional[str] = None, screen: bool = False, rank: int = 0
- ):
- self.rank = rank
- self._filename = filename
- if rank == 0:
- # if filename is not None:
- # self.logfile = open(filename, 'a', buffering=1)
- self.logfile = None
- self.files = {}
- self.screen = screen
- else:
- self.logfile = None
- self.screen = False
- self.timer_dct = {}
- self.active = True
-
- def __enter__(self):
- if self.rank != 0:
- return self
- if self.logfile is None and self._filename is not None:
- try:
- self.logfile = open(
- self._filename, 'a', buffering=1, encoding='utf-8'
- )
- except IOError as e:
- print(f'Failed to re-open log file {self._filename}: {e}')
- self.logfile = None
- self.files = {}
- return self
-
- def __exit__(self, exc_type, exc_value, traceback):
- if self.rank != 0:
- return self
- try:
- if self.logfile is not None:
- self.logfile.close()
- self.logfile = None
- for f in self.files.values():
- f.close()
- except IOError as e:
- print(f'Failed to close log files: {e}')
- finally:
- self.logfile = None
- self.files = {}
-
- def switch_file(self, new_filename: str):
- if self.rank != 0:
- return self
- if self.logfile is not None:
- raise ValueError('Current logfile is not yet closed')
- self._filename = new_filename
- return self
-
- def write(self, content: str):
- if self.rank != 0:
- return
- # no newline!
- if self.logfile is not None and self.active:
- self.logfile.write(content)
- if self.screen and self.active:
- print(content, end='')
-
- def writeline(self, content: str):
- content = content + '\n'
- self.write(content)
-
- def init_csv(self, filename: str, header: list):
- """
- Deprecated
- """
- if self.rank == 0:
- self.files[filename] = open(filename, 'w', buffering=1, encoding='utf-8')
- self.files[filename].write(','.join(header) + '\n')
- else:
- pass
-
- def append_csv(self, filename: str, content: list, decimal: int = 6):
- """
- Deprecated
- """
- if self.rank == 0:
- if filename not in self.files:
- self.files[filename] = open(filename, 'a', buffering=1)
- str_content = []
- for c in content:
- if isinstance(c, float):
- str_content.append(f'{c:.{decimal}f}')
- else:
- str_content.append(str(c))
- self.files[filename].write(','.join(str_content) + '\n')
- else:
- pass
-
- def natoms_write(self, natoms: Dict[str, Dict]):
- content = ''
- total_natom = {}
- for label, natom in natoms.items():
- content += self.format_k_v(label, natom)
- for specie, num in natom.items():
- try:
- total_natom[specie] += num
- except KeyError:
- total_natom[specie] = num
- content += self.format_k_v('Total, label wise', total_natom)
- content += self.format_k_v('Total', sum(total_natom.values()))
- self.write(content)
-
- def statistic_write(self, statistic: Dict[str, Dict]):
- content = ''
- for label, dct in statistic.items():
- if label.startswith('_'):
- continue
- if not isinstance(dct, dict):
- continue
- dct_new = {}
- for k, v in dct.items():
- if k.startswith('_'):
- continue
- if isinstance(v, int):
- dct_new[k] = v
- else:
- dct_new[k] = f'{v:.3f}'
- content += self.format_k_v(label, dct_new)
- self.write(content)
-
- # TODO : refactoring!!!, this is not loss, rmse
- def epoch_write_specie_wise_loss(self, train_loss, valid_loss):
- lb_pad = 21
- fs = 6
- pad = 21 - fs
- ln = '-' * fs
- total_atom_type = train_loss.keys()
- content = ''
-
- for at in total_atom_type:
- t_F = train_loss[at]
- v_F = valid_loss[at]
- at_sym = CHEM_SYMBOLS[at]
- content += '{label:{lb_pad}}{t_E:<{pad}.{fs}s}{v_E:<{pad}.{fs}s}'.format(
- label=at_sym, t_E=ln, v_E=ln, lb_pad=lb_pad, pad=pad, fs=fs
- ) + '{t_F:<{pad}.{fs}f}{v_F:<{pad}.{fs}f}'.format(
- t_F=t_F, v_F=v_F, pad=pad, fs=fs
- )
- content += '{t_S:<{pad}.{fs}s}{v_S:<{pad}.{fs}s}'.format(
- t_S=ln, v_S=ln, pad=pad, fs=fs
- )
- content += '\n'
- self.write(content)
-
- def write_full_table(
- self,
- dict_list: List[Dict],
- row_labels: List[str],
- decimal_places: int = 6,
- pad: int = 2,
- ):
- """
- Assume data_list is list of dict with same keys
- """
- assert len(dict_list) == len(row_labels)
- label_len = max(map(len, row_labels))
- # Extract the column names and create a 2D array of values
- col_names = list(dict_list[0].keys())
-
- values = [list(d.values()) for d in dict_list]
-
- # Format the numbers with the given decimal places
- formatted_values = [
- [f'{value:.{decimal_places}f}' for value in row] for row in values
- ]
-
- # Calculate padding lengths for each column (with extra padding)
- max_col_lengths = [
- max(len(str(value)) for value in col) + pad
- for col in zip(col_names, *formatted_values)
- ]
-
- # Create header row and separator
- header = ' ' * (label_len + pad) + ' '.join(
- col_name.ljust(pad) for col_name, pad in zip(col_names, max_col_lengths)
- )
- separator = '-'.join('-' * pad for pad in max_col_lengths) + '-' * (
- label_len + pad
- )
-
- # Print header and separator
- self.writeline(header)
- self.writeline(separator)
-
- # Print the data rows with row labels
- for row_label, row in zip(row_labels, formatted_values):
- data_row = ' '.join(
- value.rjust(pad) for value, pad in zip(row, max_col_lengths)
- )
- self.writeline(f'{row_label.ljust(label_len)}{data_row}')
-
- def format_k_v(self, key: Any, val: Any, write: bool = False):
- """
- key and val should be str convertible
- """
- MAX_KEY_SIZE = 20
- SEPARATOR = ', '
- EMPTY_PADDING = ' ' * (MAX_KEY_SIZE + 3)
- NEW_LINE_LEN = Logger.SCREEN_WIDTH - 5
- key = str(key)
- val = str(val)
- content = f'{key:<{MAX_KEY_SIZE}}: {val}'
- if len(content) > NEW_LINE_LEN:
- content = f'{key:<{MAX_KEY_SIZE}}: '
- # septate val by separator
- val_list = val.split(SEPARATOR)
- current_len = len(content)
- for val_compo in val_list:
- current_len += len(val_compo)
- if current_len > NEW_LINE_LEN:
- newline_content = f'{EMPTY_PADDING}{val_compo}{SEPARATOR}'
- content += f'\\\n{newline_content}'
- current_len = len(newline_content)
- else:
- content += f'{val_compo}{SEPARATOR}'
-
- if content.endswith(f'{SEPARATOR}'):
- content = content[: -len(SEPARATOR)]
- content += '\n'
-
- if write is False:
- return content
- else:
- self.write(content)
- return ''
-
- def greeting(self):
- LOGO_ASCII_FILE = f'{os.path.dirname(__file__)}/logo_ascii'
- with open(LOGO_ASCII_FILE, 'r') as logo_f:
- logo_ascii = logo_f.read()
- content = 'SevenNet: Scalable EquiVariance-Enabled Neural Network\n'
- content += f'version {__version__}, {time.ctime()}\n'
- self.write(content)
- self.write(logo_ascii)
-
- def bar(self):
- content = '-' * Logger.SCREEN_WIDTH + '\n'
- self.write(content)
-
- def print_config(
- self,
- model_config: Dict[str, Any],
- data_config: Dict[str, Any],
- train_config: Dict[str, Any],
- ):
- """
- print some important information from config
- """
- content = 'successfully read yaml config!\n\n' + 'from model configuration\n'
- for k, v in model_config.items():
- content += self.format_k_v(k, str(v))
- content += '\nfrom train configuration\n'
- for k, v in train_config.items():
- content += self.format_k_v(k, str(v))
- content += '\nfrom data configuration\n'
- for k, v in data_config.items():
- content += self.format_k_v(k, str(v))
- self.write(content)
-
- # TODO: This is not good make own exception
- def error(self, e: Exception):
- content = ''
- if type(e) is ValueError:
- content += 'Error occurred!\n'
- content += str(e) + '\n'
- else:
- content += 'Unknown error occurred!\n'
- content += traceback.format_exc()
- self.write(content)
-
- def timer_start(self, name: str):
- self.timer_dct[name] = datetime.now()
-
- def timer_end(self, name: str, message: str, remove: bool = True):
- """
- print f"{message}: {elapsed}"
- """
- elapsed = str(datetime.now() - self.timer_dct[name])
- # elapsed = elapsed.strftime('%H-%M-%S')
- if remove:
- del self.timer_dct[name]
- self.write(f'{message}: {elapsed[:-4]}\n')
-
- # TODO: print it without config
- # TODO: refactoring, readout part name :(
- def print_model_info(self, model, config):
- from functools import partial
-
- kv_write = partial(self.format_k_v, write=True)
- self.writeline('Irreps of features')
- kv_write('edge_feature', model.get_irreps_in('edge_embedding', 'irreps_out'))
- for i in range(config[KEY.NUM_CONVOLUTION]):
- kv_write(
- f'{i}th node',
- model.get_irreps_in(f'{i}_self_interaction_1'),
- )
- i = config[KEY.NUM_CONVOLUTION] - 1
- kv_write(
- 'readout irreps',
- model.get_irreps_in(f'{i}_equivariant_gate', 'irreps_out'),
- )
-
- num_weights = sum(p.numel() for p in model.parameters() if p.requires_grad)
- self.writeline(f'# learnable parameters: {num_weights}\n')
diff --git a/mace-bench/3rdparty/SevenNet/sevenn/logo_ascii b/mace-bench/3rdparty/SevenNet/sevenn/logo_ascii
deleted file mode 100644
index d195940ade2e32d290b0b124fcad78d54c60a1e2..0000000000000000000000000000000000000000
--- a/mace-bench/3rdparty/SevenNet/sevenn/logo_ascii
+++ /dev/null
@@ -1,20 +0,0 @@
-
- ****
- ******** .
- *//////, .. . ,*.
- ,,***. .. , ********. ./,
- . . .. /////. ., . *///////// /////////.
- .&@&/ . .(((((((.. / *//////*. ... *((((((((((.
- @@@@@@@@@@* @@@@@@@@@@ @@@@@ *((@@@@@ ( %@@@@@@@@@@ .@@@@@@ ..@@@@. @@@@@@* .(@@@@@(((*
- @@@@@. @@@@ @@@@@ . @@@@@ # %@@@@ @@@@@@@@ @@@@(, @@@@@@@@. @@@@@(*.
- %@@@@@@@& @@@@@@@@@@ @@@@@ @@@@@ # ., .%@@@@@@@@@ @@@@@@@@@@ @@@@, @@@@@@@@@@ @@@@@
- ,(%@@@@@@@@@ @@@@@@@@@@ @@@@@ @@@@& (//////%@@@@@@@@@ @@@@ @@@@@@ @@@@ . @@@@@ @@@@@.@@@@@
- . @@@@@ @@@@ . . @@@@@@@@% . . ( .////,%@@@@ @@@@ @@@@@@@@@ @@@@@ @@@@@@@@@
- (@@@@@@@@@@@ @@@@@@@@@@**. @@@@@@* *. .%@@@@@@@@@@ @@@@ . @@@@@@@ @@@@@ .@@@@@@@
- @@@@@@@@@. @@@@@@@@@@///, @@@@. . / %@@@@@@@@@@ @@@@***, @@@@@ @@@@@ @@@@@
- . //////////*. / . .*******... . ,.
- .&&&&&... ,//////*. ...////. / ,*/. . ,////, .,/////
- &@@@@@@ ,(/((, * ,((((((. .***.
- ,/@(, .. * ,((((*
- ,
- .
diff --git a/mace-bench/3rdparty/SevenNet/sevenn/main/__init__.py b/mace-bench/3rdparty/SevenNet/sevenn/main/__init__.py
deleted file mode 100644
index e69de29bb2d1d6434b8b29ae775ad8c2e48c5391..0000000000000000000000000000000000000000
diff --git a/mace-bench/3rdparty/SevenNet/sevenn/main/sevenn.py b/mace-bench/3rdparty/SevenNet/sevenn/main/sevenn.py
deleted file mode 100644
index d96a1bf8e316464def20b894bc8c689e158541b6..0000000000000000000000000000000000000000
--- a/mace-bench/3rdparty/SevenNet/sevenn/main/sevenn.py
+++ /dev/null
@@ -1,248 +0,0 @@
-import argparse
-import os
-import sys
-import time
-
-from sevenn import __version__
-
-description = 'train a model given the input.yaml'
-
-input_yaml_help = 'input.yaml for training'
-mode_help = 'main training script to run. Default is train.'
-working_dir_help = 'path to write output. Default is cwd.'
-screen_help = 'print log to stdout'
-distributed_help = 'set this flag if it is distributed training'
-distributed_backend_help = 'backend for distributed training. Supported: nccl, mpi'
-
-# Metainfo will be saved to checkpoint
-global_config = {
- 'version': __version__,
- 'when': time.ctime(),
- '_model_type': 'E3_equivariant_model',
-}
-
-
-def run(args):
- """
- main function of sevenn
- """
- import random
- import sys
-
- import torch
- import torch.distributed as dist
-
- import sevenn._keys as KEY
- from sevenn.logger import Logger
- from sevenn.parse_input import read_config_yaml
- from sevenn.scripts.train import train, train_v2
- from sevenn.util import unique_filepath
-
- input_yaml = args.input_yaml
- mode = args.mode
- working_dir = args.working_dir
- log = args.log
- screen = args.screen
- distributed = args.distributed
- distributed_backend = args.distributed_backend
- use_cue = args.enable_cueq
-
- if use_cue:
- import sevenn.nn.cue_helper
-
- if not sevenn.nn.cue_helper.is_cue_available():
- raise ImportError('cuEquivariance not installed.')
-
- if working_dir is None:
- working_dir = os.getcwd()
- elif not os.path.isdir(working_dir):
- os.makedirs(working_dir, exist_ok=True)
-
- world_size = 1
- if distributed:
- if distributed_backend == 'nccl':
- local_rank = int(os.environ['LOCAL_RANK'])
- rank = int(os.environ['RANK'])
- world_size = int(os.environ['WORLD_SIZE'])
- elif distributed_backend == 'mpi':
- local_rank = int(os.environ['OMPI_COMM_WORLD_LOCAL_RANK'])
- rank = int(os.environ['OMPI_COMM_WORLD_RANK'])
- world_size = int(os.environ['OMPI_COMM_WORLD_SIZE'])
- else:
- raise ValueError(f'Unknown distributed backend: {distributed_backend}')
-
- dist.init_process_group(
- backend=distributed_backend, world_size=world_size, rank=rank
- )
- else:
- local_rank, rank, world_size = 0, 0, 1
-
- log_fname = unique_filepath(f'{os.path.abspath(working_dir)}/{log}')
- with Logger(filename=log_fname, screen=screen, rank=rank) as logger:
- logger.greeting()
-
- if distributed:
- logger.writeline(
- f'Distributed training enabled, total world size is {world_size}'
- )
-
- try:
- model_config, train_config, data_config = read_config_yaml(
- input_yaml, return_separately=True
- )
- except Exception as e:
- logger.writeline('Failed to parsing input.yaml')
- logger.error(e)
- sys.exit(1)
-
- train_config[KEY.IS_DDP] = distributed
- train_config[KEY.DDP_BACKEND] = distributed_backend
- train_config[KEY.LOCAL_RANK] = local_rank
- train_config[KEY.RANK] = rank
- train_config[KEY.WORLD_SIZE] = world_size
-
- if distributed:
- torch.cuda.set_device(torch.device('cuda', local_rank))
-
- if use_cue:
- if KEY.CUEQUIVARIANCE_CONFIG not in model_config:
- model_config[KEY.CUEQUIVARIANCE_CONFIG] = {'use': True}
- else:
- model_config[KEY.CUEQUIVARIANCE_CONFIG].update({'use': True})
-
- logger.print_config(model_config, data_config, train_config)
- # don't have to distinguish configs inside program
- global_config.update(model_config)
- global_config.update(train_config)
- global_config.update(data_config)
-
- # Not implemented
- if global_config[KEY.DTYPE] == 'double':
- raise Exception('double precision is not implemented yet')
- # torch.set_default_dtype(torch.double)
-
- seed = global_config[KEY.RANDOM_SEED]
- random.seed(seed)
- torch.manual_seed(seed)
-
- # run train
- if mode == 'train_v1':
- train(global_config, working_dir)
- elif mode == 'train_v2':
- train_v2(global_config, working_dir)
-
-
-def cmd_parser_train(parser):
- ag = parser
- ag.add_argument('input_yaml', help=input_yaml_help, type=str)
- ag.add_argument(
- '-m',
- '--mode',
- choices=['train_v1', 'train_v2'],
- default='train_v2',
- help=mode_help,
- type=str,
- )
- ag.add_argument(
- '-cueq',
- '--enable_cueq',
- help='(Not stable!) use cuEquivariance for training',
- action='store_true',
- )
- ag.add_argument(
- '-w',
- '--working_dir',
- nargs='?',
- const=os.getcwd(),
- help=working_dir_help,
- type=str,
- )
- ag.add_argument(
- '-l',
- '--log',
- default='log.sevenn',
- help='name of logfile, default is log.sevenn',
- type=str,
- )
- ag.add_argument('-s', '--screen', help=screen_help, action='store_true')
- ag.add_argument(
- '-d', '--distributed', help=distributed_help, action='store_true'
- )
- ag.add_argument(
- '--distributed_backend',
- help=distributed_backend_help,
- type=str,
- default='nccl',
- choices=['nccl', 'mpi'],
- )
-
-
-def add_parser(subparsers):
- ag = subparsers.add_parser('train', help=description)
- cmd_parser_train(ag)
-
-
-def set_default_subparser(self, name, args=None, positional_args=0):
- """default subparser selection. Call after setup, just before parse_args()
- name: is the name of the subparser to call by default
- args: if set is the argument list handed to parse_args()
-
- Hack copied from stack overflow
- """
- subparser_found = False
- for arg in sys.argv[1:]:
- if arg in ['-h', '--help']: # global help if no subparser
- break
- else:
- for x in self._subparsers._actions:
- if not isinstance(x, argparse._SubParsersAction):
- continue
- for sp_name in x._name_parser_map.keys():
- if sp_name in sys.argv[1:]:
- subparser_found = True
- if not subparser_found:
- # insert default in last position before global positional
- # arguments, this implies no global options are specified after
- # first positional argument
- if args is None:
- sys.argv.insert(len(sys.argv) - positional_args, name)
- else:
- args.insert(len(args) - positional_args, name)
-
-
-argparse.ArgumentParser.set_default_subparser = set_default_subparser # type: ignore
-
-
-def main():
- import sevenn.main.sevenn_cp as checkpoint_cmd
- import sevenn.main.sevenn_get_model as get_model_cmd
- import sevenn.main.sevenn_graph_build as graph_build_cmd
- import sevenn.main.sevenn_inference as inference_cmd
- import sevenn.main.sevenn_patch_lammps as patch_lammps_cmd
- import sevenn.main.sevenn_preset as preset_cmd
-
- ag = argparse.ArgumentParser(f'SevenNet version={__version__}')
-
- subparsers = ag.add_subparsers(dest='command', help='Sub-commands')
- add_parser(subparsers) # add 'train'
- checkpoint_cmd.add_parser(subparsers)
- inference_cmd.add_parser(subparsers)
- graph_build_cmd.add_parser(subparsers)
- preset_cmd.add_parser(subparsers)
- get_model_cmd.add_parser(subparsers)
- patch_lammps_cmd.add_parser(subparsers)
-
- ag.set_default_subparser('train') # type: ignore
- args = ag.parse_args()
-
- if args.command is None: # backward compatibility
- args.command = 'train'
-
- if args.command == 'train':
- run(args)
- elif args.command == 'preset':
- preset_cmd.run(args)
-
-
-if __name__ == '__main__':
- main()
diff --git a/mace-bench/3rdparty/SevenNet/sevenn/main/sevenn_cp.py b/mace-bench/3rdparty/SevenNet/sevenn/main/sevenn_cp.py
deleted file mode 100644
index 319cb1a4b93507dd211ded4c888750a9c04f6570..0000000000000000000000000000000000000000
--- a/mace-bench/3rdparty/SevenNet/sevenn/main/sevenn_cp.py
+++ /dev/null
@@ -1,92 +0,0 @@
-import argparse
-import os.path as osp
-
-from sevenn import __version__
-
-description = (
- 'tool box for sevennet checkpoints'
-)
-
-
-def add_parser(subparsers):
- ag = subparsers.add_parser('checkpoint', help=description, aliases=['cp'])
- add_args(ag)
-
-
-def add_args(parser):
- ag = parser
-
- ag.add_argument('checkpoint', help='checkpoint or pretrained', type=str)
-
- group = ag.add_mutually_exclusive_group(required=False)
- group.add_argument(
- '--get_yaml',
- choices=['reproduce', 'continue', 'continue_modal'],
- help='create input.yaml based on the given checkpoint',
- type=str,
- )
-
- group.add_argument(
- '--append_modal_yaml',
- help='append modality with given yaml.',
- type=str,
- )
- ag.add_argument(
- '--original_modal_name',
- help=(
- 'when the append_modal is used and checkpoint is not multi-modal, '
- + 'used to name previously trained modality. defaults to "origin"'
- ),
- default='origin',
- type=str,
- )
-
-
-def run(args):
- import torch
- import yaml
-
- from sevenn.parse_input import read_config_yaml
- from sevenn.util import load_checkpoint
-
- checkpoint = load_checkpoint(args.checkpoint)
- if args.get_yaml:
- mode = args.get_yaml
- cfg = checkpoint.yaml_dict(mode)
- print(yaml.dump(cfg, indent=4, sort_keys=False, default_flow_style=False))
- elif args.append_modal_yaml:
- dst_yaml = args.append_modal_yaml
- if not osp.exists(dst_yaml):
- raise FileNotFoundError(f'No yaml file {dst_yaml}')
-
- dst_config = read_config_yaml(dst_yaml, return_separately=False)
- model_state_dict = checkpoint.append_modal(
- dst_config, args.original_modal_name
- )
-
- to_save = checkpoint.get_checkpoint_dict()
- to_save.update({'config': dst_config, 'model_state_dict': model_state_dict})
-
- torch.save(to_save, 'checkpoint_modal_appended.pth')
- print('checkpoint_modal_appended.pth is successfully saved.')
- print(f'update continue of {dst_yaml} as blow (recommend) to continue')
- cont_dct = {
- 'continue': {
- 'checkpoint': 'checkpoint_modal_appended.pth',
- 'reset_epoch': True,
- 'reset_optimizer': True,
- 'reset_scheduler': True,
- }
- }
- print(
- yaml.dump(cont_dct, indent=4, sort_keys=False, default_flow_style=False)
- )
-
- else:
- print(checkpoint)
-
-
-def main(args=None):
- ag = argparse.ArgumentParser(description=description)
- add_args(ag)
- run(ag.parse_args())
diff --git a/mace-bench/3rdparty/SevenNet/sevenn/main/sevenn_get_model.py b/mace-bench/3rdparty/SevenNet/sevenn/main/sevenn_get_model.py
deleted file mode 100644
index f8b78e88f98d4dc9d92d686f77037c2f2ac57f18..0000000000000000000000000000000000000000
--- a/mace-bench/3rdparty/SevenNet/sevenn/main/sevenn_get_model.py
+++ /dev/null
@@ -1,70 +0,0 @@
-import argparse
-import os
-
-from sevenn import __version__
-
-description_get_model = (
- 'deploy LAMMPS model from the checkpoint'
-)
-checkpoint_help = (
- 'path to the checkpoint | SevenNet-0 | 7net-0 |'
- ' {SevenNet-0|7net-0}_{11July2024|22May2024}'
-)
-output_name_help = 'filename prefix'
-get_parallel_help = 'deploy parallel model'
-
-
-def add_parser(subparsers):
- ag = subparsers.add_parser(
- 'get_model', help=description_get_model, aliases=['deploy']
- )
- add_args(ag)
-
-
-def add_args(parser):
- ag = parser
- ag.add_argument('checkpoint', help=checkpoint_help, type=str)
- ag.add_argument(
- '-o', '--output_prefix', nargs='?', help=output_name_help, type=str
- )
- ag.add_argument(
- '-p', '--get_parallel', help=get_parallel_help, action='store_true'
- )
- ag.add_argument(
- '-m',
- '--modal',
- help='Modality of multi-modal model',
- type=str,
- )
-
-
-def run(args):
- import sevenn.util
- from sevenn.scripts.deploy import deploy, deploy_parallel
-
- checkpoint = args.checkpoint
- output_prefix = args.output_prefix
- get_parallel = args.get_parallel
- get_serial = not get_parallel
- modal = args.modal
-
- if output_prefix is None:
- output_prefix = 'deployed_parallel' if not get_serial else 'deployed_serial'
-
- checkpoint_path = None
- if os.path.isfile(checkpoint):
- checkpoint_path = checkpoint
- else:
- checkpoint_path = sevenn.util.pretrained_name_to_path(checkpoint)
-
- if get_serial:
- deploy(checkpoint_path, output_prefix, modal)
- else:
- deploy_parallel(checkpoint_path, output_prefix, modal)
-
-
-# legacy way
-def main():
- ag = argparse.ArgumentParser(description=description_get_model)
- add_args(ag)
- run(ag.parse_args())
diff --git a/mace-bench/3rdparty/SevenNet/sevenn/main/sevenn_graph_build.py b/mace-bench/3rdparty/SevenNet/sevenn/main/sevenn_graph_build.py
deleted file mode 100644
index fd9eaeef104305e5182d7eb01d3495cd538c4e0f..0000000000000000000000000000000000000000
--- a/mace-bench/3rdparty/SevenNet/sevenn/main/sevenn_graph_build.py
+++ /dev/null
@@ -1,130 +0,0 @@
-import argparse
-import glob
-import os
-import sys
-from datetime import datetime
-
-from sevenn import __version__
-
-description = 'create `sevenn_data/dataset.pt` from ase readable'
-
-source_help = 'source data to build graph, knows *'
-cutoff_help = 'cutoff radius of edges in Angstrom'
-filename_help = (
- 'Name of the dataset, default is graph.pt. '
- + 'The dataset will be written under "sevenn_data", '
- + 'for example, {out}/sevenn_data/graph.pt.'
-)
-legacy_help = 'build legacy .sevenn_data'
-
-
-def add_parser(subparsers):
- ag = subparsers.add_parser('graph_build', help=description)
- add_args(ag)
-
-
-def add_args(parser):
- ag = parser
- ag.add_argument('source', help=source_help, type=str)
- ag.add_argument('cutoff', help=cutoff_help, type=float)
- ag.add_argument(
- '-n',
- '--num_cores',
- help='number of cores to build graph in parallel',
- default=1,
- type=int,
- )
- ag.add_argument(
- '-o',
- '--out',
- help='Existing path to write outputs.',
- type=str,
- default='./',
- )
- ag.add_argument(
- '-f',
- '--filename',
- help=filename_help,
- type=str,
- default='graph.pt',
- )
- ag.add_argument(
- '--legacy',
- help=legacy_help,
- action='store_true',
- )
- ag.add_argument(
- '-s',
- '--screen',
- help='print log to the screen',
- action='store_true',
- )
- ag.add_argument(
- '--kwargs',
- nargs=argparse.REMAINDER,
- help='will be passed to ase.io.read, or can be used to specify EFS key',
- )
-
-
-def run(args):
- import sevenn.scripts.graph_build as graph_build
- from sevenn.logger import Logger
-
- source = glob.glob(args.source)
- cutoff = args.cutoff
- num_cores = args.num_cores
- filename = args.filename
- out = args.out
- legacy = args.legacy
- fmt_kwargs = {}
- if args.kwargs:
- for kwarg in args.kwargs:
- k, v = kwarg.split('=')
- fmt_kwargs[k] = v
-
- if len(source) == 0:
- print('Source has zero len, nothing to read')
- sys.exit(0)
-
- if not os.path.isdir(out):
- raise NotADirectoryError(f'No such directory: {out}')
-
- to_be_written = os.path.join(out, 'sevenn_data', filename)
- if os.path.isfile(to_be_written):
- raise FileExistsError(f'File already exist: {to_be_written}')
-
- metadata = {
- 'sevenn_version': __version__,
- 'when': datetime.now().strftime('%Y-%m-%d'),
- 'cutoff': cutoff,
- }
-
- with Logger(filename=None, screen=args.screen) as logger:
- logger.writeline(description)
-
- if not legacy:
- graph_build.build_sevennet_graph_dataset(
- source,
- cutoff,
- num_cores,
- out,
- filename,
- metadata,
- **fmt_kwargs,
- )
- else:
- out = os.path.join(out, filename.split('.')[0])
- graph_build.build_script( # build .sevenn_data
- source,
- cutoff,
- num_cores,
- out,
- metadata,
- **fmt_kwargs,
- )
-
-
-def main(args=None):
- ag = argparse.ArgumentParser(description=description)
- add_args(ag)
- run(ag.parse_args())
diff --git a/mace-bench/3rdparty/SevenNet/sevenn/main/sevenn_inference.py b/mace-bench/3rdparty/SevenNet/sevenn/main/sevenn_inference.py
deleted file mode 100644
index bfac2371435715d0290d14fb34326a63bf68dcdd..0000000000000000000000000000000000000000
--- a/mace-bench/3rdparty/SevenNet/sevenn/main/sevenn_inference.py
+++ /dev/null
@@ -1,129 +0,0 @@
-import argparse
-import glob
-import os
-import sys
-
-description = (
- 'evaluate sevenn_data/ase readable with a model (checkpoint).'
-)
-checkpoint_help = 'Checkpoint or pre-trained model name'
-target_help = 'Target files to evaluate'
-
-
-def add_parser(subparsers):
- ag = subparsers.add_parser('inference', help=description, aliases=['inf'])
- add_args(ag)
-
-
-def add_args(parser):
- ag = parser
- ag.add_argument('checkpoint', type=str, help=checkpoint_help)
- ag.add_argument('targets', type=str, nargs='+', help=target_help)
- ag.add_argument(
- '-d',
- '--device',
- type=str,
- default='auto',
- help='cpu/cuda/cuda:x',
- )
- ag.add_argument(
- '-nw',
- '--nworkers',
- type=int,
- default=1,
- help='Number of cores to build graph, defaults to 1',
- )
- ag.add_argument(
- '-o',
- '--output',
- type=str,
- default='./inference_results',
- help='A directory name to write outputs',
- )
- ag.add_argument(
- '-b',
- '--batch',
- type=int,
- default='4',
- help='batch size, useful for GPU'
- )
- ag.add_argument(
- '-s',
- '--save_graph',
- action='store_true',
- help='Additionally, save preprocessed graph as sevenn_data'
- )
- ag.add_argument(
- '-au',
- '--allow_unlabeled',
- action='store_true',
- help='Allow energy or force unlabeled data'
- )
- ag.add_argument(
- '-m',
- '--modal',
- type=str,
- default=None,
- help='modality for multi-modal inference',
- )
- ag.add_argument(
- '--kwargs',
- nargs=argparse.REMAINDER,
- help='will be passed to reader, or can be used to specify EFS key',
- )
-
-
-def run(args):
- import torch
-
- from sevenn.scripts.inference import inference
- from sevenn.util import pretrained_name_to_path
-
- out = args.output
-
- if os.path.exists(out):
- raise FileExistsError(f'Directory {out} already exists')
-
- device = args.device
- if device == 'auto':
- device = 'cuda' if torch.cuda.is_available() else 'cpu'
-
- targets = []
- for target in args.targets:
- targets.extend(glob.glob(target))
-
- if len(targets) == 0:
- print('No targets (data to inference) are found')
- sys.exit(0)
-
- cp = args.checkpoint
- if not os.path.isfile(cp):
- cp = pretrained_name_to_path(cp) # raises value error
-
- fmt_kwargs = {}
- if args.kwargs:
- for kwarg in args.kwargs:
- k, v = kwarg.split('=')
- fmt_kwargs[k] = v
-
- if args.save_graph and args.allow_unlabeled:
- raise ValueError('save_graph and allow_unlabeled are mutually exclusive')
-
- inference(
- cp,
- targets,
- out,
- args.nworkers,
- device,
- args.batch,
- args.save_graph,
- args.allow_unlabeled,
- args.modal,
- **fmt_kwargs,
- )
-
-
-def main(args=None):
- ag = argparse.ArgumentParser(description=description)
- add_args(ag)
- run(ag.parse_args())
diff --git a/mace-bench/3rdparty/SevenNet/sevenn/main/sevenn_patch_lammps.py b/mace-bench/3rdparty/SevenNet/sevenn/main/sevenn_patch_lammps.py
deleted file mode 100644
index 38f7299ad816600b4bc16f3eafe269a3bc62c434..0000000000000000000000000000000000000000
--- a/mace-bench/3rdparty/SevenNet/sevenn/main/sevenn_patch_lammps.py
+++ /dev/null
@@ -1,55 +0,0 @@
-import argparse
-import os
-import subprocess
-
-from sevenn import __version__
-
-# python wrapper of patch_lammps.sh script
-# importlib.resources is correct way to do these things
-# but it changes so frequently to use
-pair_e3gnn_dir = os.path.abspath(f'{os.path.dirname(__file__)}/../pair_e3gnn')
-
-description = 'patch LAMMPS with e3gnn(7net) pair-styles before compile'
-
-
-def add_parser(subparsers):
- ag = subparsers.add_parser('patch_lammps', help=description)
- add_args(ag)
-
-
-def add_args(parser):
- ag = parser
- ag.add_argument('lammps_dir', help='Path to LAMMPS source', type=str)
- ag.add_argument('--d3', help='Enable D3 support', action='store_true')
- # cxx_standard is detected automatically
-
-
-def run(args):
- lammps_dir = os.path.abspath(args.lammps_dir)
-
- print('Patching LAMMPS with the following settings:')
- print(' - LAMMPS source directory:', lammps_dir)
-
- cxx_standard = '17' # always 17
-
- if args.d3:
- d3_support = '1'
- print(' - D3 support enabled')
- else:
- d3_support = '0'
- print(' - D3 support disabled')
-
- script = f'{pair_e3gnn_dir}/patch_lammps.sh'
- cmd = f'{script} {lammps_dir} {cxx_standard} {d3_support}'
- res = subprocess.run(cmd.split())
- return res.returncode # is it meaningless?
-
-
-def main(args=None):
- ag = argparse.ArgumentParser(description=description)
- add_args(ag)
- run(ag.parse_args())
-
-
-if __name__ == '__main__':
- main()
diff --git a/mace-bench/3rdparty/SevenNet/sevenn/main/sevenn_preset.py b/mace-bench/3rdparty/SevenNet/sevenn/main/sevenn_preset.py
deleted file mode 100644
index f8587d1b8fccf85bcb5633ec4464a4ff7207d4f3..0000000000000000000000000000000000000000
--- a/mace-bench/3rdparty/SevenNet/sevenn/main/sevenn_preset.py
+++ /dev/null
@@ -1,45 +0,0 @@
-import argparse
-import os
-
-from sevenn import __version__
-
-description = (
- 'print the selected preset for training. '
- + 'ex) sevennet_preset fine_tune > my_input.yaml'
-)
-
-preset_help = 'Name of preset'
-
-
-def add_parser(subparsers):
- ag = subparsers.add_parser('preset', help=description)
- add_args(ag)
-
-
-def add_args(parser):
- ag = parser
- ag.add_argument(
- 'preset', choices=[
- 'fine_tune',
- 'fine_tune_le',
- 'sevennet-0',
- 'sevennet-l3i5',
- 'base',
- 'multi_modal'
- ],
- help=preset_help
- )
-
-
-def run(args):
- preset = args.preset
- prefix = os.path.abspath(f'{os.path.dirname(__file__)}/../presets')
- with open(f'{prefix}/{preset}.yaml', 'r') as f:
- print(f.read())
-
-
-# When executed as sevenn_preset (legacy way)
-def main(args=None):
- ag = argparse.ArgumentParser(description=description)
- add_args(ag)
- run(ag.parse_args())
diff --git a/mace-bench/3rdparty/SevenNet/sevenn/model_build.py b/mace-bench/3rdparty/SevenNet/sevenn/model_build.py
deleted file mode 100644
index 2b8701d50eefffe82bac95119dd5417ced217934..0000000000000000000000000000000000000000
--- a/mace-bench/3rdparty/SevenNet/sevenn/model_build.py
+++ /dev/null
@@ -1,556 +0,0 @@
-import copy
-import warnings
-from collections import OrderedDict
-from typing import List, Literal, Union, overload
-
-from e3nn.o3 import Irreps
-
-import sevenn._const as _const
-import sevenn._keys as KEY
-import sevenn.util as util
-
-from .nn.convolution import IrrepsConvolution
-from .nn.edge_embedding import (
- BesselBasis,
- EdgeEmbedding,
- PolynomialCutoff,
- SphericalEncoding,
- XPLORCutoff,
-)
-from .nn.force_output import ForceStressOutputFromEdge
-from .nn.interaction_blocks import NequIP_interaction_block
-from .nn.linear import AtomReduce, FCN_e3nn, IrrepsLinear
-from .nn.node_embedding import OnehotEmbedding
-from .nn.scale import ModalWiseRescale, Rescale, SpeciesWiseRescale
-from .nn.self_connection import (
- SelfConnectionIntro,
- SelfConnectionLinearIntro,
- SelfConnectionOutro,
-)
-from .nn.sequential import AtomGraphSequential
-
-# warning from PyTorch, about e3nn type annotations
-warnings.filterwarnings(
- 'ignore',
- message=(
- "The TorchScript type system doesn't " 'support instance-level annotations'
- ),
-)
-
-
-def _insert_after(module_name_after, key_module_pair, layers):
- idx = -1
- for i, (key, _) in enumerate(layers):
- if key == module_name_after:
- idx = i
- break
- if idx == -1:
- return layers # do nothing if not found
- layers.insert(idx + 1, key_module_pair)
- return layers
-
-
-def init_self_connection(config):
- self_connection_type_list = config[KEY.SELF_CONNECTION_TYPE]
- num_conv = config[KEY.NUM_CONVOLUTION]
- if isinstance(self_connection_type_list, str):
- self_connection_type_list = [self_connection_type_list] * num_conv
-
- io_pair_list = []
- for sc_type in self_connection_type_list:
- if sc_type == 'none':
- io_pair = None
- elif sc_type == 'nequip':
- io_pair = SelfConnectionIntro, SelfConnectionOutro
- elif sc_type == 'linear':
- io_pair = SelfConnectionLinearIntro, SelfConnectionOutro
- else:
- raise ValueError(f'Unknown self_connection_type found: {sc_type}')
- io_pair_list.append(io_pair)
- return io_pair_list
-
-
-def init_edge_embedding(config):
- _cutoff_param = {'cutoff_length': config[KEY.CUTOFF]}
- rbf, env, sph = None, None, None
-
- rbf_dct = copy.deepcopy(config[KEY.RADIAL_BASIS])
- rbf_dct.update(_cutoff_param)
- rbf_name = rbf_dct.pop(KEY.RADIAL_BASIS_NAME)
- if rbf_name == 'bessel':
- rbf = BesselBasis(**rbf_dct)
-
- envelop_dct = copy.deepcopy(config[KEY.CUTOFF_FUNCTION])
- envelop_dct.update(_cutoff_param)
- envelop_name = envelop_dct.pop(KEY.CUTOFF_FUNCTION_NAME)
- if envelop_name == 'poly_cut':
- env = PolynomialCutoff(**envelop_dct)
- elif envelop_name == 'XPLOR':
- env = XPLORCutoff(**envelop_dct)
-
- lmax_edge = config[KEY.LMAX]
- if config[KEY.LMAX_EDGE] > 0:
- lmax_edge = config[KEY.LMAX_EDGE]
- parity = -1 if config[KEY.IS_PARITY] else 1
- _normalize_sph = config[KEY._NORMALIZE_SPH]
- sph = SphericalEncoding(lmax_edge, parity, normalize=_normalize_sph)
-
- return EdgeEmbedding(basis_module=rbf, cutoff_module=env, spherical_module=sph)
-
-
-def init_feature_reduce(config, irreps_x):
- # features per node to scalar per node
- layers = OrderedDict()
- if config[KEY.READOUT_AS_FCN] is False:
- hidden_irreps = Irreps([(irreps_x.dim // 2, (0, 1))])
- layers.update(
- {
- 'reduce_input_to_hidden': IrrepsLinear(
- irreps_x,
- hidden_irreps,
- data_key_in=KEY.NODE_FEATURE,
- biases=config[KEY.USE_BIAS_IN_LINEAR],
- ),
- 'reduce_hidden_to_energy': IrrepsLinear(
- hidden_irreps,
- Irreps([(1, (0, 1))]),
- data_key_in=KEY.NODE_FEATURE,
- data_key_out=KEY.SCALED_ATOMIC_ENERGY,
- biases=config[KEY.USE_BIAS_IN_LINEAR],
- ),
- }
- )
- else:
- act = _const.ACTIVATION[config[KEY.READOUT_FCN_ACTIVATION]]
- hidden_neurons = config[KEY.READOUT_FCN_HIDDEN_NEURONS]
- layers.update(
- {
- 'readout_FCN': FCN_e3nn(
- dim_out=1,
- hidden_neurons=hidden_neurons,
- activation=act,
- data_key_in=KEY.NODE_FEATURE,
- data_key_out=KEY.SCALED_ATOMIC_ENERGY,
- irreps_in=irreps_x,
- )
- }
- )
- return layers
-
-
-def init_shift_scale(config):
- # for mm, ex, shift: modal_idx -> shifts
- shift_scale = []
- train_shift_scale = config[KEY.TRAIN_SHIFT_SCALE]
- type_map = config[KEY.TYPE_MAP]
-
- # in case of modal, shift or scale has more dims [][]
- # correct typing (I really want static python)
- for s in (config[KEY.SHIFT], config[KEY.SCALE]):
- if hasattr(s, 'tolist'): # numpy or torch
- s = s.tolist()
- if isinstance(s, dict):
- s = {k: v.tolist() if hasattr(v, 'tolist') else v for k, v in s.items()}
- if isinstance(s, list) and len(s) == 1:
- s = s[0]
- shift_scale.append(s)
- shift, scale = shift_scale
-
- rescale_module = None
- if config.get(KEY.USE_MODALITY, False):
- rescale_module = ModalWiseRescale.from_mappers( # type: ignore
- shift,
- scale,
- config[KEY.USE_MODAL_WISE_SHIFT],
- config[KEY.USE_MODAL_WISE_SCALE],
- type_map=type_map,
- modal_map=config[KEY.MODAL_MAP],
- train_shift_scale=train_shift_scale,
- )
- elif all([isinstance(s, float) for s in shift_scale]):
- rescale_module = Rescale(shift, scale, train_shift_scale=train_shift_scale)
- elif any([isinstance(s, list) for s in shift_scale]):
- rescale_module = SpeciesWiseRescale.from_mappers( # type: ignore
- shift, scale, type_map=type_map, train_shift_scale=train_shift_scale
- )
- else:
- raise ValueError('shift, scale should be list of float or float')
-
- return rescale_module
-
-
-def patch_modality(layers: OrderedDict, config):
- """
- Postprocess 7net-model to multimodal model.
- 1. prepend modality one-hot embedding layer
- 2. patch modalities of IrrepsLinear layers
- Modality aware shift scale is handled by init_shift_scale, not here
- """
- cfg = config
- if not cfg.get(KEY.USE_MODALITY, False):
- return layers
-
- _layers = list(layers.items())
- _layers = _insert_after(
- 'onehot_idx_to_onehot',
- (
- 'one_hot_modality',
- OnehotEmbedding(
- num_classes=config[KEY.NUM_MODALITIES],
- data_key_x=KEY.MODAL_TYPE,
- data_key_out=KEY.MODAL_ATTR,
- data_key_save=None,
- data_key_additional=None,
- ),
- ),
- _layers,
- )
- layers = OrderedDict(_layers)
-
- num_modal = config[KEY.NUM_MODALITIES]
- for k, module in layers.items():
- if not isinstance(module, IrrepsLinear):
- continue
- if (
- (cfg[KEY.USE_MODAL_NODE_EMBEDDING] and k.endswith('onehot_to_feature_x'))
- or (
- cfg[KEY.USE_MODAL_SELF_INTER_INTRO]
- and k.endswith('self_interaction_1')
- )
- or (
- cfg[KEY.USE_MODAL_SELF_INTER_OUTRO]
- and k.endswith('self_interaction_2')
- )
- or (cfg[KEY.USE_MODAL_OUTPUT_BLOCK] and k == 'reduce_input_to_hidden')
- ):
- module.set_num_modalities(num_modal)
- return layers
-
-
-def patch_cue(layers: OrderedDict, config):
- import sevenn.nn.cue_helper as cue_helper
-
- cue_cfg = copy.deepcopy(config.get(KEY.CUEQUIVARIANCE_CONFIG, {}))
-
- if not cue_cfg.pop('use', False):
- return layers
-
- if not cue_helper.is_cue_available():
- warnings.warn(
- (
- 'cuEquivariance is requested, but the package is not installed. '
- + 'Fallback to original code.'
- )
- )
- return layers
-
- if not cue_helper.is_cue_cuda_available_model(config):
- return layers
-
- group = 'O3' if config[KEY.IS_PARITY] else 'SO3'
- cueq_module_params = dict(layout='mul_ir')
- cueq_module_params.update(cue_cfg)
- updates = {}
- for k, module in layers.items():
- if isinstance(module, (IrrepsLinear, SelfConnectionLinearIntro)):
- if k == 'reduce_hidden_to_energy': # TODO: has bug with 0 shape
- continue
- module_patched = cue_helper.patch_linear(
- module, group, **cueq_module_params
- )
- updates[k] = module_patched
- elif isinstance(module, SelfConnectionIntro):
- module_patched = cue_helper.patch_fully_connected(
- module, group, **cueq_module_params
- )
- updates[k] = module_patched
- elif isinstance(module, IrrepsConvolution):
- module_patched = cue_helper.patch_convolution(
- module, group, **cueq_module_params
- )
- updates[k] = module_patched
-
- layers.update(updates)
- return layers
-
-
-def patch_modules(layers: OrderedDict, config):
- layers = patch_modality(layers, config)
- layers = patch_cue(layers, config)
- return layers
-
-
-def _to_parallel_model(layers: OrderedDict, config):
- num_classes = layers['onehot_idx_to_onehot'].num_classes
- one_hot_irreps = Irreps(f'{num_classes}x0e')
- irreps_node_zero = layers['onehot_to_feature_x'].irreps_out
-
- _layers = list(layers.items())
- layers_list = []
-
- num_convolution_layer = config[KEY.NUM_CONVOLUTION]
-
- def slice_until_this(module_name, layers):
- idx = -1
- for i, (key, _) in enumerate(layers):
- if key == module_name:
- idx = i
- break
- first_to = layers[: idx + 1]
- remain = layers[idx + 1 :]
- return first_to, remain
-
- _layers = _insert_after(
- 'onehot_to_feature_x',
- (
- 'one_hot_ghost',
- OnehotEmbedding(
- data_key_x=KEY.NODE_FEATURE_GHOST,
- num_classes=num_classes,
- data_key_save=None,
- data_key_additional=None,
- ),
- ),
- _layers,
- )
- _layers = _insert_after(
- 'one_hot_ghost',
- (
- 'ghost_onehot_to_feature_x',
- IrrepsLinear(
- irreps_in=one_hot_irreps,
- irreps_out=irreps_node_zero,
- data_key_in=KEY.NODE_FEATURE_GHOST,
- biases=config[KEY.USE_BIAS_IN_LINEAR],
- ),
- ),
- _layers,
- )
- _layers = _insert_after(
- '0_self_interaction_1',
- (
- 'ghost_0_self_interaction_1',
- IrrepsLinear(
- irreps_node_zero,
- irreps_node_zero,
- data_key_in=KEY.NODE_FEATURE_GHOST,
- biases=config[KEY.USE_BIAS_IN_LINEAR],
- ),
- ),
- _layers,
- )
- # assign modules (before first communications)
- # initialize edge related to retain position gradients
- for i in range(1, num_convolution_layer):
- sliced, _layers = slice_until_this(f'{i}_self_interaction_1', _layers)
- layers_list.append(OrderedDict(sliced))
- _layers.insert(0, ('edge_embedding', init_edge_embedding(config)))
-
- layers_list.append(OrderedDict(_layers))
- del layers_list[-1]['force_output'] # done in LAMMPS
- return layers_list
-
-
-@overload
-def build_E3_equivariant_model(
- config: dict, parallel: Literal[False] = False
-) -> AtomGraphSequential: # noqa
- ...
-
-
-@overload
-def build_E3_equivariant_model(
- config: dict, parallel: Literal[True]
-) -> List[AtomGraphSequential]: # noqa
- ...
-
-
-def build_E3_equivariant_model(
- config: dict, parallel: bool = False
-) -> Union[AtomGraphSequential, List[AtomGraphSequential]]:
- """
- output shapes (w/o batch)
-
- PRED_TOTAL_ENERGY: (),
- ATOMIC_ENERGY: (natoms, 1), # intended
- PRED_FORCE: (natoms, 3),
- PRED_STRESS: (6,),
-
- for data w/o cell volume, pred_stress has garbage values
- """
- layers = OrderedDict()
-
- cutoff = config[KEY.CUTOFF]
- num_species = config[KEY.NUM_SPECIES]
- feature_multiplicity = config[KEY.NODE_FEATURE_MULTIPLICITY]
- num_convolution_layer = config[KEY.NUM_CONVOLUTION]
- interaction_type = config[KEY.INTERACTION_TYPE]
- use_bias_in_linear = config[KEY.USE_BIAS_IN_LINEAR]
-
- lmax_node = config[KEY.LMAX] # ignore second (lmax_edge)
- # if config[KEY.LMAX_EDGE] > 0: # not yet used
- # _ = config[KEY.LMAX_EDGE]
- if config[KEY.LMAX_NODE] > 0:
- lmax_node = config[KEY.LMAX_NODE]
-
- act_radial = _const.ACTIVATION[config[KEY.ACTIVATION_RADIAL]]
- self_connection_pair_list = init_self_connection(config)
-
- irreps_manual = None
- if config[KEY.IRREPS_MANUAL] is not False:
- irreps_manual = config[KEY.IRREPS_MANUAL]
- try:
- irreps_manual = [Irreps(irr) for irr in irreps_manual]
- assert len(irreps_manual) == num_convolution_layer + 1
- except Exception:
- raise RuntimeError('invalid irreps_manual input given')
-
- conv_denominator = config[KEY.CONV_DENOMINATOR]
- if not isinstance(conv_denominator, list):
- conv_denominator = [conv_denominator] * num_convolution_layer
- train_conv_denominator = config[KEY.TRAIN_DENOMINTAOR]
-
- edge_embedding = init_edge_embedding(config)
- irreps_filter = edge_embedding.spherical.irreps_out
- radial_basis_num = edge_embedding.basis_function.num_basis
- layers.update({'edge_embedding': edge_embedding})
-
- one_hot_irreps = Irreps(f'{num_species}x0e')
- irreps_x = (
- Irreps(f'{feature_multiplicity}x0e')
- if irreps_manual is None
- else irreps_manual[0]
- )
-
- layers.update(
- {
- 'onehot_idx_to_onehot': OnehotEmbedding(
- num_classes=num_species,
- data_key_x=KEY.NODE_FEATURE,
- data_key_out=KEY.NODE_FEATURE,
- data_key_save=KEY.ATOM_TYPE, # atomic numbers
- data_key_additional=KEY.NODE_ATTR, # one-hot embeddings
- ),
- 'onehot_to_feature_x': IrrepsLinear(
- irreps_in=one_hot_irreps,
- irreps_out=irreps_x,
- data_key_in=KEY.NODE_FEATURE,
- biases=use_bias_in_linear,
- ),
- }
- )
-
- weight_nn_hidden = config[KEY.CONVOLUTION_WEIGHT_NN_HIDDEN_NEURONS]
- weight_nn_layers = [radial_basis_num] + weight_nn_hidden
-
- param_interaction_block = {
- 'irreps_filter': irreps_filter,
- 'weight_nn_layers': weight_nn_layers,
- 'train_conv_denominator': train_conv_denominator,
- 'act_radial': act_radial,
- 'bias_in_linear': use_bias_in_linear,
- 'num_species': num_species,
- 'parallel': parallel,
- }
-
- interaction_builder = None
-
- if interaction_type in ['nequip']:
- act_scalar = {}
- act_gate = {}
- for k, v in config[KEY.ACTIVATION_SCARLAR].items():
- act_scalar[k] = _const.ACTIVATION_DICT[k][v]
- for k, v in config[KEY.ACTIVATION_GATE].items():
- act_gate[k] = _const.ACTIVATION_DICT[k][v]
- param_interaction_block.update(
- {
- 'act_scalar': act_scalar,
- 'act_gate': act_gate,
- }
- )
-
- if interaction_type == 'nequip':
- interaction_builder = NequIP_interaction_block
- else:
- raise ValueError(f'Unknown interaction type: {interaction_type}')
-
- for t in range(num_convolution_layer):
- param_interaction_block.update(
- {
- 'irreps_x': irreps_x,
- 't': t,
- 'conv_denominator': conv_denominator[t],
- 'self_connection_pair': self_connection_pair_list[t],
- }
- )
- if interaction_type == 'nequip':
- parity_mode = 'full'
- fix_multiplicity = False
- if t == num_convolution_layer - 1:
- lmax_node = 0
- parity_mode = 'even'
- # TODO: irreps_manual is applicable to both irreps_out_tp and irreps_out
- irreps_out = (
- util.infer_irreps_out(
- irreps_x, # type: ignore
- irreps_filter,
- lmax_node, # type: ignore
- parity_mode,
- fix_multiplicity=feature_multiplicity,
- )
- if irreps_manual is None
- else irreps_manual[t + 1]
- )
- irreps_out_tp = util.infer_irreps_out(
- irreps_x, # type: ignore
- irreps_filter,
- irreps_out.lmax, # type: ignore
- parity_mode,
- fix_multiplicity,
- )
- else:
- raise ValueError(f'Unknown interaction type: {interaction_type}')
- param_interaction_block.update(
- {
- 'irreps_out_tp': irreps_out_tp,
- 'irreps_out': irreps_out,
- }
- )
- layers.update(interaction_builder(**param_interaction_block))
- irreps_x = irreps_out
-
- layers.update(init_feature_reduce(config, irreps_x))
-
- layers.update(
- {
- 'rescale_atomic_energy': init_shift_scale(config),
- 'reduce_total_enegy': AtomReduce(
- data_key_in=KEY.ATOMIC_ENERGY,
- data_key_out=KEY.PRED_TOTAL_ENERGY,
- ),
- }
- )
-
- gradient_module = ForceStressOutputFromEdge()
- grad_key = gradient_module.get_grad_key()
- layers.update({'force_output': gradient_module})
-
- common_args = {
- 'cutoff': cutoff,
- 'type_map': config[KEY.TYPE_MAP],
- 'modal_map': config.get(KEY.MODAL_MAP, None),
- 'eval_type_map': False if parallel else True,
- 'eval_modal_map': False
- if not config.get(KEY.USE_MODALITY, False) or parallel
- else True,
- 'data_key_grad': grad_key,
- }
-
- if parallel:
- layers_list = _to_parallel_model(layers, config)
- return [
- AtomGraphSequential(patch_modules(layers, config), **common_args)
- for layers in layers_list
- ]
- else:
- return AtomGraphSequential(patch_modules(layers, config), **common_args)
diff --git a/mace-bench/3rdparty/SevenNet/sevenn/nn/__init__.py b/mace-bench/3rdparty/SevenNet/sevenn/nn/__init__.py
deleted file mode 100644
index e69de29bb2d1d6434b8b29ae775ad8c2e48c5391..0000000000000000000000000000000000000000
diff --git a/mace-bench/3rdparty/SevenNet/sevenn/nn/activation.py b/mace-bench/3rdparty/SevenNet/sevenn/nn/activation.py
deleted file mode 100644
index ac86df922c5b4b1dc388169aa4db152ffc59d2fc..0000000000000000000000000000000000000000
--- a/mace-bench/3rdparty/SevenNet/sevenn/nn/activation.py
+++ /dev/null
@@ -1,8 +0,0 @@
-import math
-
-import torch
-
-
-@torch.jit.script
-def ShiftedSoftPlus(x: torch.Tensor) -> torch.Tensor:
- return torch.nn.functional.softplus(x) - math.log(2.0)
diff --git a/mace-bench/3rdparty/SevenNet/sevenn/nn/convolution.py b/mace-bench/3rdparty/SevenNet/sevenn/nn/convolution.py
deleted file mode 100644
index d5f1cd7bb79c98ea88d633eb3db52a5712b2dba7..0000000000000000000000000000000000000000
--- a/mace-bench/3rdparty/SevenNet/sevenn/nn/convolution.py
+++ /dev/null
@@ -1,141 +0,0 @@
-from typing import List
-
-import torch
-import torch.nn as nn
-from e3nn.nn import FullyConnectedNet
-from e3nn.o3 import Irreps, TensorProduct
-from e3nn.util.jit import compile_mode
-
-import sevenn._keys as KEY
-from sevenn._const import AtomGraphDataType
-
-from .activation import ShiftedSoftPlus
-from .util import broadcast
-
-
-def message_gather(
- node_features: torch.Tensor,
- edge_dst: torch.Tensor,
- message: torch.Tensor
-):
- index = broadcast(edge_dst, message, 0)
- out_shape = [len(node_features)] + list(message.shape[1:])
- out = torch.zeros(
- out_shape,
- dtype=node_features.dtype,
- device=node_features.device
- )
- out.scatter_reduce_(0, index, message, reduce='sum')
- return out
-
-
-@compile_mode('script')
-class IrrepsConvolution(nn.Module):
- """
- convolution of (fig 2.b), comm. in LAMMPS
- """
-
- def __init__(
- self,
- irreps_x: Irreps,
- irreps_filter: Irreps,
- irreps_out: Irreps,
- weight_layer_input_to_hidden: List[int],
- weight_layer_act=ShiftedSoftPlus,
- denominator: float = 1.0,
- train_denominator: bool = False,
- data_key_x: str = KEY.NODE_FEATURE,
- data_key_filter: str = KEY.EDGE_ATTR,
- data_key_weight_input: str = KEY.EDGE_EMBEDDING,
- data_key_edge_idx: str = KEY.EDGE_IDX,
- lazy_layer_instantiate: bool = True,
- is_parallel: bool = False,
- ):
- super().__init__()
- self.denominator = nn.Parameter(
- torch.FloatTensor([denominator]), requires_grad=train_denominator
- )
- self.key_x = data_key_x
- self.key_filter = data_key_filter
- self.key_weight_input = data_key_weight_input
- self.key_edge_idx = data_key_edge_idx
- self.is_parallel = is_parallel
-
- instructions = []
- irreps_mid = []
- weight_numel = 0
- for i, (mul_x, ir_x) in enumerate(irreps_x):
- for j, (_, ir_filter) in enumerate(irreps_filter):
- for ir_out in ir_x * ir_filter:
- if ir_out in irreps_out: # here we drop l > lmax
- k = len(irreps_mid)
- weight_numel += mul_x * 1 # path shape
- irreps_mid.append((mul_x, ir_out))
- instructions.append((i, j, k, 'uvu', True))
-
- irreps_mid = Irreps(irreps_mid)
- irreps_mid, p, _ = irreps_mid.sort() # type: ignore
- instructions = [
- (i_in1, i_in2, p[i_out], mode, train)
- for i_in1, i_in2, i_out, mode, train in instructions
- ]
-
- # From v0.11.x, to compatible with cuEquivariance
- self._instructions_before_sort = instructions
- instructions = sorted(instructions, key=lambda x: x[2])
-
- self.convolution_kwargs = dict(
- irreps_in1=irreps_x,
- irreps_in2=irreps_filter,
- irreps_out=irreps_mid,
- instructions=instructions,
- shared_weights=False,
- internal_weights=False,
- )
-
- self.weight_nn_kwargs = dict(
- hs=weight_layer_input_to_hidden + [weight_numel],
- act=weight_layer_act
- )
-
- self.convolution = None
- self.weight_nn = None
- self.layer_instantiated = False
- self.convolution_cls = TensorProduct
- self.weight_nn_cls = FullyConnectedNet
-
- if not lazy_layer_instantiate:
- self.instantiate()
-
- self._comm_size = irreps_x.dim # used in parallel
-
- def instantiate(self):
- if self.convolution is not None:
- raise ValueError('Convolution layer already exists')
- if self.weight_nn is not None:
- raise ValueError('Weight_nn layer already exists')
-
- self.convolution = self.convolution_cls(**self.convolution_kwargs)
- self.weight_nn = self.weight_nn_cls(**self.weight_nn_kwargs)
- self.layer_instantiated = True
-
- def forward(self, data: AtomGraphDataType) -> AtomGraphDataType:
- assert self.convolution is not None, 'Convolution is not instantiated'
- assert self.weight_nn is not None, 'Weight_nn is not instantiated'
- weight = self.weight_nn(data[self.key_weight_input])
- x = data[self.key_x]
- if self.is_parallel:
- x = torch.cat([x, data[KEY.NODE_FEATURE_GHOST]])
-
- # note that 1 -> src 0 -> dst
- edge_src = data[self.key_edge_idx][1]
- edge_dst = data[self.key_edge_idx][0]
-
- message = self.convolution(x[edge_src], data[self.key_filter], weight)
-
- x = message_gather(x, edge_dst, message)
- x = x.div(self.denominator)
- if self.is_parallel:
- x = torch.tensor_split(x, data[KEY.NLOCAL])[0]
- data[self.key_x] = x
- return data
diff --git a/mace-bench/3rdparty/SevenNet/sevenn/nn/cue_helper.py b/mace-bench/3rdparty/SevenNet/sevenn/nn/cue_helper.py
deleted file mode 100644
index c798f40e943bb0033e12db1b4d1b6b44e7c84626..0000000000000000000000000000000000000000
--- a/mace-bench/3rdparty/SevenNet/sevenn/nn/cue_helper.py
+++ /dev/null
@@ -1,189 +0,0 @@
-import itertools
-import warnings
-from typing import Iterator, Literal, Union
-
-import e3nn.o3 as o3
-import numpy as np
-
-from .convolution import IrrepsConvolution
-from .linear import IrrepsLinear
-from .self_connection import SelfConnectionIntro, SelfConnectionLinearIntro
-
-try:
- import cuequivariance as cue
- import cuequivariance_torch as cuet
-
- _CUE_AVAILABLE = True
-
- # Obatained from MACE
- class O3_e3nn(cue.O3):
- def __mul__( # type: ignore
- rep1: 'O3_e3nn', rep2: 'O3_e3nn'
- ) -> Iterator['O3_e3nn']:
- return [ # type: ignore
- O3_e3nn(l=ir.l, p=ir.p) for ir in cue.O3.__mul__(rep1, rep2)
- ]
-
- @classmethod
- def clebsch_gordan( # type: ignore
- cls, rep1: 'O3_e3nn', rep2: 'O3_e3nn', rep3: 'O3_e3nn'
- ) -> np.ndarray:
- rep1, rep2, rep3 = cls._from(rep1), cls._from(rep2), cls._from(rep3)
-
- if rep1.p * rep2.p == rep3.p:
- return o3.wigner_3j(rep1.l, rep2.l, rep3.l).numpy()[None] * np.sqrt(
- rep3.dim
- )
- return np.zeros((0, rep1.dim, rep2.dim, rep3.dim))
-
- def __lt__( # type: ignore
- rep1: 'O3_e3nn', rep2: 'O3_e3nn'
- ) -> bool:
- rep2 = rep1._from(rep2) # type: ignore
- return (rep1.l, rep1.p) < (rep2.l, rep2.p)
-
- @classmethod
- def iterator(cls) -> Iterator['O3_e3nn']:
- for l in itertools.count(0):
- yield O3_e3nn(l=l, p=1 * (-1) ** l)
- yield O3_e3nn(l=l, p=-1 * (-1) ** l)
-
-except ImportError:
- _CUE_AVAILABLE = False
-
-
-def is_cue_available():
- return _CUE_AVAILABLE
-
-
-def cue_needed(func):
- def wrapper(*args, **kwargs):
- if is_cue_available():
- return func(*args, **kwargs)
- else:
- raise ImportError('cue is not available')
-
- return wrapper
-
-
-def _check_may_not_compatible(orig_kwargs, defaults):
- for k, v in defaults.items():
- v_given = orig_kwargs.pop(k, v)
- if v_given != v:
- warnings.warn(f'{k}: {v} is ignored to use cuEquivariance')
-
-
-def is_cue_cuda_available_model(config):
- if config.get('use_bias_in_linear', False):
- warnings.warn('Bias in linear can not be used with cueq, fallback to e3nn')
- return False
- else:
- return True
-
-
-@cue_needed
-def as_cue_irreps(irreps: o3.Irreps, group: Literal['SO3', 'O3']):
- """Convert e3nn irreps to given group's cue irreps"""
- if group == 'SO3':
- assert all(irrep.ir.p == 1 for irrep in irreps)
- return cue.Irreps('SO3', str(irreps).replace('e', '')) # type: ignore
- elif group == 'O3':
- return cue.Irreps(O3_e3nn, str(irreps)) # type: ignore
- else:
- raise ValueError(f'Unknown group: {group}')
-
-
-@cue_needed
-def patch_linear(
- module: Union[IrrepsLinear, SelfConnectionLinearIntro],
- group: Literal['SO3', 'O3'],
- **cue_kwargs,
-):
- assert not module.layer_instantiated
-
- module.irreps_in = as_cue_irreps(module.irreps_in, group) # type: ignore
- module.irreps_out = as_cue_irreps(module.irreps_out, group) # type: ignore
-
- orig_kwargs = module.linear_kwargs
-
- may_not_compatible_default = dict(
- f_in=None,
- f_out=None,
- instructions=None,
- biases=False,
- path_normalization='element',
- _optimize_einsums=None,
- )
- # pop may_not_compatible_defaults
- _check_may_not_compatible(orig_kwargs, may_not_compatible_default)
-
- module.linear_cls = cuet.Linear # type: ignore
- orig_kwargs.update(**cue_kwargs)
- return module
-
-
-@cue_needed
-def patch_convolution(
- module: IrrepsConvolution,
- group: Literal['SO3', 'O3'],
- **cue_kwargs,
-):
- assert not module.layer_instantiated
-
- # conv_kwargs will be patched in place
- conv_kwargs = module.convolution_kwargs
- conv_kwargs.update(
- dict(
- irreps_in1=as_cue_irreps(conv_kwargs.get('irreps_in1'), group),
- irreps_in2=as_cue_irreps(conv_kwargs.get('irreps_in2'), group),
- filter_irreps_out=as_cue_irreps(conv_kwargs.pop('irreps_out'), group),
- )
- )
-
- inst_orig = conv_kwargs.pop('instructions')
- inst_sorted = sorted(inst_orig, key=lambda x: x[2])
- assert all([a == b for a, b in zip(inst_orig, inst_sorted)])
-
- may_not_compatible_default = dict(
- in1_var=None,
- in2_var=None,
- out_var=None,
- irrep_normalization=False,
- path_normalization='element',
- compile_left_right=True,
- compile_right=False,
- _specialized_code=None,
- _optimize_einsums=None,
- )
- # pop may_not_compatible_defaults
- _check_may_not_compatible(conv_kwargs, may_not_compatible_default)
-
- module.convolution_cls = cuet.ChannelWiseTensorProduct # type: ignore
- conv_kwargs.update(**cue_kwargs)
- return module
-
-
-@cue_needed
-def patch_fully_connected(
- module: SelfConnectionIntro,
- group: Literal['SO3', 'O3'],
- **cue_kwargs,
-):
- assert not module.layer_instantiated
-
- module.irreps_in1 = as_cue_irreps(module.irreps_in1, group) # type: ignore
- module.irreps_in2 = as_cue_irreps(module.irreps_in2, group) # type: ignore
- module.irreps_out = as_cue_irreps(module.irreps_out, group) # type: ignore
-
- may_not_compatible_default = dict(
- irrep_normalization=None,
- path_normalization=None,
- )
- # pop may_not_compatible_defaults
- _check_may_not_compatible(
- module.fc_tensor_product_kwargs, may_not_compatible_default
- )
-
- module.fc_tensor_product_cls = cuet.FullyConnectedTensorProduct # type: ignore
- module.fc_tensor_product_kwargs.update(**cue_kwargs)
- return module
diff --git a/mace-bench/3rdparty/SevenNet/sevenn/nn/edge_embedding.py b/mace-bench/3rdparty/SevenNet/sevenn/nn/edge_embedding.py
deleted file mode 100644
index e738ef5375fc2546ccc426aad01d91b206b03a6d..0000000000000000000000000000000000000000
--- a/mace-bench/3rdparty/SevenNet/sevenn/nn/edge_embedding.py
+++ /dev/null
@@ -1,217 +0,0 @@
-import math
-
-import torch
-import torch.nn as nn
-from e3nn.o3 import Irreps, SphericalHarmonics
-from e3nn.util.jit import compile_mode
-
-import sevenn._keys as KEY
-from sevenn._const import AtomGraphDataType
-
-
-@compile_mode('script')
-class EdgePreprocess(nn.Module):
- """
- preprocessing pos to edge vectors and edge lengths
- currently used in sevenn/scripts/deploy for lammps serial model
- """
-
- def __init__(self, is_stress: bool):
- super().__init__()
- # controlled by 'AtomGraphSequential'
- self.is_stress = is_stress
- self._is_batch_data = True
-
- def forward(self, data: AtomGraphDataType) -> AtomGraphDataType:
- if self._is_batch_data:
- cell = data[KEY.CELL].view(-1, 3, 3)
- else:
- cell = data[KEY.CELL].view(3, 3)
- cell_shift = data[KEY.CELL_SHIFT]
- pos = data[KEY.POS]
-
- batch = data[KEY.BATCH] # for deploy, must be defined first
- if self.is_stress:
- if self._is_batch_data:
- num_batch = int(batch.max().cpu().item()) + 1
- strain = torch.zeros(
- (num_batch, 3, 3),
- dtype=pos.dtype,
- device=pos.device,
- )
- strain.requires_grad_(True)
- data['_strain'] = strain
-
- sym_strain = 0.5 * (strain + strain.transpose(-1, -2))
- pos = pos + torch.bmm(
- pos.unsqueeze(-2), sym_strain[batch]
- ).squeeze(-2)
- cell = cell + torch.bmm(cell, sym_strain)
- else:
- strain = torch.zeros(
- (3, 3),
- dtype=pos.dtype,
- device=pos.device,
- )
- strain.requires_grad_(True)
- data['_strain'] = strain
-
- sym_strain = 0.5 * (strain + strain.transpose(-1, -2))
- pos = pos + torch.mm(pos, sym_strain)
- cell = cell + torch.mm(cell, sym_strain)
-
- idx_src = data[KEY.EDGE_IDX][0]
- idx_dst = data[KEY.EDGE_IDX][1]
-
- edge_vec = pos[idx_dst] - pos[idx_src]
-
- if self._is_batch_data:
- edge_vec = edge_vec + torch.einsum(
- 'ni,nij->nj', cell_shift, cell[batch[idx_src]]
- )
- else:
- edge_vec = edge_vec + torch.einsum(
- 'ni,ij->nj', cell_shift, cell.squeeze(0)
- )
- data[KEY.EDGE_VEC] = edge_vec
- data[KEY.EDGE_LENGTH] = torch.linalg.norm(edge_vec, dim=-1)
- return data
-
-
-class BesselBasis(nn.Module):
- """
- f : (*, 1) -> (*, bessel_basis_num)
- """
-
- def __init__(
- self,
- cutoff_length: float,
- bessel_basis_num: int = 8,
- trainable_coeff: bool = True,
- ):
- super().__init__()
- self.num_basis = bessel_basis_num
- self.prefactor = 2.0 / cutoff_length
- self.coeffs = torch.FloatTensor([
- n * math.pi / cutoff_length for n in range(1, bessel_basis_num + 1)
- ])
- if trainable_coeff:
- self.coeffs = nn.Parameter(self.coeffs)
-
- def forward(self, r: torch.Tensor) -> torch.Tensor:
- ur = r.unsqueeze(-1) # to fit dimension
- return self.prefactor * torch.sin(self.coeffs * ur) / ur
-
-
-class PolynomialCutoff(nn.Module):
- """
- f : (*, 1) -> (*, 1)
- https://arxiv.org/pdf/2003.03123.pdf
- """
-
- def __init__(
- self,
- cutoff_length: float,
- poly_cut_p_value: int = 6,
- ):
- super().__init__()
- p = poly_cut_p_value
- self.cutoff_length = cutoff_length
- self.p = p
- self.coeff_p0 = (p + 1.0) * (p + 2.0) / 2.0
- self.coeff_p1 = p * (p + 2.0)
- self.coeff_p2 = p * (p + 1.0) / 2.0
-
- def forward(self, r: torch.Tensor) -> torch.Tensor:
- r = r / self.cutoff_length
- return (
- 1
- - self.coeff_p0 * torch.pow(r, self.p)
- + self.coeff_p1 * torch.pow(r, self.p + 1.0)
- - self.coeff_p2 * torch.pow(r, self.p + 2.0)
- )
-
-
-class XPLORCutoff(nn.Module):
- """
- https://hoomd-blue.readthedocs.io/en/latest/module-md-pair.html
- """
-
- def __init__(
- self,
- cutoff_length: float,
- cutoff_on: float,
- ):
- super().__init__()
- self.r_on = cutoff_on
- self.r_cut = cutoff_length
- assert self.r_on < self.r_cut
-
- def forward(self, r: torch.Tensor) -> torch.Tensor:
- r_sq = r * r
- r_on_sq = self.r_on * self.r_on
- r_cut_sq = self.r_cut * self.r_cut
- return torch.where(
- r < self.r_on,
- 1.0,
- (r_cut_sq - r_sq) ** 2
- * (r_cut_sq + 2 * r_sq - 3 * r_on_sq)
- / (r_cut_sq - r_on_sq) ** 3,
- )
-
-
-@compile_mode('script')
-class SphericalEncoding(nn.Module):
- def __init__(
- self,
- lmax: int,
- parity: int = -1,
- normalization: str = 'component',
- normalize: bool = True,
- ):
- super().__init__()
- self.lmax = lmax
- self.normalization = normalization
- self.irreps_in = Irreps('1x1o') if parity == -1 else Irreps('1x1e')
- self.irreps_out = Irreps.spherical_harmonics(lmax, parity)
- self.sph = SphericalHarmonics(
- self.irreps_out,
- normalize=normalize,
- normalization=normalization,
- irreps_in=self.irreps_in,
- )
-
- def forward(self, r: torch.Tensor) -> torch.Tensor:
- return self.sph(r)
-
-
-@compile_mode('script')
-class EdgeEmbedding(nn.Module):
- """
- embedding layer of |r| by
- RadialBasis(|r|)*CutOff(|r|)
- f : (N_edge) -> (N_edge, basis_num)
- """
-
- def __init__(
- self,
- basis_module: nn.Module,
- cutoff_module: nn.Module,
- spherical_module: nn.Module,
- ):
- super().__init__()
- self.basis_function = basis_module
- self.cutoff_function = cutoff_module
- self.spherical = spherical_module
-
- def forward(self, data: AtomGraphDataType) -> AtomGraphDataType:
- rvec = data[KEY.EDGE_VEC]
- r = torch.linalg.norm(data[KEY.EDGE_VEC], dim=-1)
- data[KEY.EDGE_LENGTH] = r
-
- data[KEY.EDGE_EMBEDDING] = self.basis_function(
- r
- ) * self.cutoff_function(r).unsqueeze(-1)
- data[KEY.EDGE_ATTR] = self.spherical(rvec)
-
- return data
diff --git a/mace-bench/3rdparty/SevenNet/sevenn/nn/equivariant_gate.py b/mace-bench/3rdparty/SevenNet/sevenn/nn/equivariant_gate.py
deleted file mode 100644
index 842240557b2694270881275011b6f1551f02e0f4..0000000000000000000000000000000000000000
--- a/mace-bench/3rdparty/SevenNet/sevenn/nn/equivariant_gate.py
+++ /dev/null
@@ -1,61 +0,0 @@
-from typing import Callable, Dict
-
-import torch.nn as nn
-from e3nn.nn import Gate
-from e3nn.o3 import Irreps
-from e3nn.util.jit import compile_mode
-
-import sevenn._keys as KEY
-from sevenn._const import AtomGraphDataType
-
-
-@compile_mode('script')
-class EquivariantGate(nn.Module):
- def __init__(
- self,
- irreps_x: Irreps,
- act_scalar_dict: Dict[int, Callable],
- act_gate_dict: Dict[int, Callable],
- data_key_x: str = KEY.NODE_FEATURE,
- ):
- super().__init__()
- self.key_x = data_key_x
-
- parity_mapper = {'e': 1, 'o': -1}
- act_scalar_dict = {
- parity_mapper[k]: v for k, v in act_scalar_dict.items()
- }
- act_gate_dict = {parity_mapper[k]: v for k, v in act_gate_dict.items()}
-
- irreps_gated_elem = []
- irreps_scalars_elem = []
- # non scalar irreps > gated / scalar irreps > scalars
- for mul, irreps in irreps_x:
- if irreps.l > 0:
- irreps_gated_elem.append((mul, irreps))
- else:
- irreps_scalars_elem.append((mul, irreps))
- irreps_scalars = Irreps(irreps_scalars_elem)
- irreps_gated = Irreps(irreps_gated_elem)
-
- irreps_gates_parity = 1 if '0e' in irreps_scalars else -1
- irreps_gates = Irreps(
- [(mul, (0, irreps_gates_parity)) for mul, _ in irreps_gated]
- )
-
- act_scalars = [act_scalar_dict[p] for _, (_, p) in irreps_scalars]
- act_gates = [act_gate_dict[p] for _, (_, p) in irreps_gates]
-
- self.gate = Gate(
- irreps_scalars, act_scalars, irreps_gates, act_gates, irreps_gated
- )
-
- def get_gate_irreps_in(self):
- """
- user must call this function to get proper irreps in for forward
- """
- return self.gate.irreps_in
-
- def forward(self, data: AtomGraphDataType) -> AtomGraphDataType:
- data[self.key_x] = self.gate(data[self.key_x])
- return data
diff --git a/mace-bench/3rdparty/SevenNet/sevenn/nn/force_output.py b/mace-bench/3rdparty/SevenNet/sevenn/nn/force_output.py
deleted file mode 100644
index f6b90e588d8382059bdcadd46fb2aefa1880def8..0000000000000000000000000000000000000000
--- a/mace-bench/3rdparty/SevenNet/sevenn/nn/force_output.py
+++ /dev/null
@@ -1,224 +0,0 @@
-import torch
-import torch.nn as nn
-from e3nn.util.jit import compile_mode
-
-import sevenn._keys as KEY
-from sevenn._const import AtomGraphDataType
-
-from .util import broadcast
-
-
-@compile_mode('script')
-class ForceOutput(nn.Module):
- """
- works when pos.requires_grad_ is True
- """
-
- def __init__(
- self,
- data_key_pos: str = KEY.POS,
- data_key_energy: str = KEY.PRED_TOTAL_ENERGY,
- data_key_force: str = KEY.PRED_FORCE,
- ):
- super().__init__()
- self.key_pos = data_key_pos
- self.key_energy = data_key_energy
- self.key_force = data_key_force
-
- def get_grad_key(self):
- return self.key_pos
-
- def forward(self, data: AtomGraphDataType) -> AtomGraphDataType:
- pos_tensor = [data[self.key_pos]]
- energy = [(data[self.key_energy]).sum()]
-
- # `materialize_grads` not supported in low version of pytorch
- # Also can not be deployed when using it.
- # But not using it makes problem in
- # force/stress inference in sparse systems
- # TODO: use it only in sevennet_calculator?
- grad = torch.autograd.grad(
- energy,
- pos_tensor,
- create_graph=self.training,
- allow_unused=True,
- # materialize_grads=True,
- )[0]
-
- # For torchscript
- if grad is not None:
- data[self.key_force] = torch.neg(grad)
- return data
-
-
-@compile_mode('script')
-class ForceStressOutput(nn.Module):
- """
- Compute stress and force from positions.
- Used in serial torchscipt models
- """
- def __init__(
- self,
- data_key_pos: str = KEY.POS,
- data_key_energy: str = KEY.PRED_TOTAL_ENERGY,
- data_key_force: str = KEY.PRED_FORCE,
- data_key_stress: str = KEY.PRED_STRESS,
- data_key_cell_volume: str = KEY.CELL_VOLUME,
- ):
-
- super().__init__()
- self.key_pos = data_key_pos
- self.key_energy = data_key_energy
- self.key_force = data_key_force
- self.key_stress = data_key_stress
- self.key_cell_volume = data_key_cell_volume
- self._is_batch_data = True
-
- def get_grad_key(self):
- return self.key_pos
-
- def forward(self, data: AtomGraphDataType) -> AtomGraphDataType:
- pos_tensor = data[self.key_pos]
- energy = [(data[self.key_energy]).sum()]
-
- # `materialize_grads` not supported in low version of pytorch
- # Also can not be deployed when using it.
- # But not using it makes problem in
- # force/stress inference in sparse systems
- # TODO: use it only in sevennet_calculator?
- grad = torch.autograd.grad(
- energy,
- [pos_tensor, data['_strain']],
- create_graph=self.training,
- allow_unused=True,
- # materialize_grads=True,
- )
-
- # make grad is not Optional[Tensor]
- fgrad = grad[0]
- if fgrad is not None:
- data[self.key_force] = torch.neg(fgrad)
-
- sgrad = grad[1]
- volume = data[self.key_cell_volume]
- vlim = 1e-3 # for cell volume = 0 for non PBC structures
- if self._is_batch_data:
- volume[volume < vlim] = vlim
- elif volume < vlim:
- volume = torch.tensor(vlim)
-
- if sgrad is not None:
- if self._is_batch_data:
- stress = sgrad / volume.view(-1, 1, 1)
- stress = torch.neg(stress)
- virial_stress = torch.vstack((
- stress[:, 0, 0],
- stress[:, 1, 1],
- stress[:, 2, 2],
- stress[:, 0, 1],
- stress[:, 1, 2],
- stress[:, 0, 2],
- ))
- data[self.key_stress] = virial_stress.transpose(0, 1)
- else:
- stress = sgrad / volume
- stress = torch.neg(stress)
- virial_stress = torch.stack((
- stress[0, 0],
- stress[1, 1],
- stress[2, 2],
- stress[0, 1],
- stress[1, 2],
- stress[0, 2],
- ))
- data[self.key_stress] = virial_stress
-
- return data
-
-
-@compile_mode('script')
-class ForceStressOutputFromEdge(nn.Module):
- """
- Compute stress and force from edge.
- Used in parallel torchscipt models, and training
- """
- def __init__(
- self,
- data_key_edge: str = KEY.EDGE_VEC,
- data_key_edge_idx: str = KEY.EDGE_IDX,
- data_key_energy: str = KEY.PRED_TOTAL_ENERGY,
- data_key_force: str = KEY.PRED_FORCE,
- data_key_stress: str = KEY.PRED_STRESS,
- data_key_cell_volume: str = KEY.CELL_VOLUME,
- ):
-
- super().__init__()
- self.key_edge = data_key_edge
- self.key_edge_idx = data_key_edge_idx
- self.key_energy = data_key_energy
- self.key_force = data_key_force
- self.key_stress = data_key_stress
- self.key_cell_volume = data_key_cell_volume
- self._is_batch_data = True
-
- def get_grad_key(self):
- return self.key_edge
-
- def forward(self, data: AtomGraphDataType) -> AtomGraphDataType:
- tot_num = torch.sum(data[KEY.NUM_ATOMS]) # ? item?
- rij = data[self.key_edge]
- energy = [(data[self.key_energy]).sum()]
- edge_idx = data[self.key_edge_idx]
-
- grad = torch.autograd.grad(
- energy,
- [rij],
- create_graph=self.training,
- allow_unused=True
- )
-
- # make grad is not Optional[Tensor]
- fij = grad[0]
-
- if fij is not None:
- # compute force
- pf = torch.zeros(tot_num, 3, dtype=fij.dtype, device=fij.device)
- nf = torch.zeros(tot_num, 3, dtype=fij.dtype, device=fij.device)
- _edge_src = broadcast(edge_idx[0], fij, 0)
- _edge_dst = broadcast(edge_idx[1], fij, 0)
- pf.scatter_reduce_(0, _edge_src, fij, reduce='sum')
- nf.scatter_reduce_(0, _edge_dst, fij, reduce='sum')
- data[self.key_force] = pf - nf
-
- # compute virial
- diag = rij * fij
- s12 = rij[..., 0] * fij[..., 1]
- s23 = rij[..., 1] * fij[..., 2]
- s31 = rij[..., 2] * fij[..., 0]
- # cat last dimension
- _virial = torch.cat([
- diag,
- s12.unsqueeze(-1),
- s23.unsqueeze(-1),
- s31.unsqueeze(-1)
- ], dim=-1)
-
- _s = torch.zeros(tot_num, 6, dtype=fij.dtype, device=fij.device)
- _edge_dst6 = broadcast(edge_idx[1], _virial, 0)
- _s.scatter_reduce_(0, _edge_dst6, _virial, reduce='sum')
-
- if self._is_batch_data:
- batch = data[KEY.BATCH] # for deploy, must be defined first
- nbatch = int(batch.max().cpu().item()) + 1
- sout = torch.zeros(
- (nbatch, 6), dtype=_virial.dtype, device=_virial.device
- )
- _batch = broadcast(batch, _s, 0)
- sout.scatter_reduce_(0, _batch, _s, reduce='sum')
- else:
- sout = torch.sum(_s, dim=0)
-
- data[self.key_stress] =\
- torch.neg(sout) / data[self.key_cell_volume].unsqueeze(-1)
-
- return data
diff --git a/mace-bench/3rdparty/SevenNet/sevenn/nn/interaction_blocks.py b/mace-bench/3rdparty/SevenNet/sevenn/nn/interaction_blocks.py
deleted file mode 100644
index 3f93768f913c447f062d6de3a31384730fd715df..0000000000000000000000000000000000000000
--- a/mace-bench/3rdparty/SevenNet/sevenn/nn/interaction_blocks.py
+++ /dev/null
@@ -1,76 +0,0 @@
-from typing import Callable, List, Tuple
-
-from e3nn.o3 import Irreps
-
-import sevenn._keys as KEY
-
-from .convolution import IrrepsConvolution
-from .equivariant_gate import EquivariantGate
-from .linear import IrrepsLinear
-
-
-def NequIP_interaction_block(
- irreps_x: Irreps,
- irreps_filter: Irreps,
- irreps_out_tp: Irreps,
- irreps_out: Irreps,
- weight_nn_layers: List[int],
- conv_denominator: float,
- train_conv_denominator: bool,
- self_connection_pair: Tuple[Callable, Callable],
- act_scalar: Callable,
- act_gate: Callable,
- act_radial: Callable,
- bias_in_linear: bool,
- num_species: int,
- t: int, # interaction layer index
- data_key_x: str = KEY.NODE_FEATURE,
- data_key_weight_input: str = KEY.EDGE_EMBEDDING,
- parallel: bool = False,
- **conv_kwargs,
-):
- block = {}
- irreps_node_attr = Irreps(f'{num_species}x0e')
- sc_intro, sc_outro = self_connection_pair
-
- gate_layer = EquivariantGate(irreps_out, act_scalar, act_gate)
- irreps_for_gate_in = gate_layer.get_gate_irreps_in()
-
- block[f'{t}_self_connection_intro'] = sc_intro(
- irreps_x,
- irreps_operand=irreps_node_attr,
- irreps_out=irreps_for_gate_in,
- )
-
- block[f'{t}_self_interaction_1'] = IrrepsLinear(
- irreps_x, irreps_x,
- data_key_in=data_key_x,
- biases=bias_in_linear,
- )
-
- # convolution part, l>lmax is dropped as defined in irreps_out
- block[f'{t}_convolution'] = IrrepsConvolution(
- irreps_x=irreps_x,
- irreps_filter=irreps_filter,
- irreps_out=irreps_out_tp,
- data_key_weight_input=data_key_weight_input,
- weight_layer_input_to_hidden=weight_nn_layers,
- weight_layer_act=act_radial,
- denominator=conv_denominator,
- train_denominator=train_conv_denominator,
- is_parallel=parallel,
- **conv_kwargs,
- )
-
- # irreps of x increase to gate_irreps_in
- block[f'{t}_self_interaction_2'] = IrrepsLinear(
- irreps_out_tp,
- irreps_for_gate_in,
- data_key_in=data_key_x,
- biases=bias_in_linear,
- )
-
- block[f'{t}_self_connection_outro'] = sc_outro()
- block[f'{t}_equivariant_gate'] = gate_layer
-
- return block
diff --git a/mace-bench/3rdparty/SevenNet/sevenn/nn/linear.py b/mace-bench/3rdparty/SevenNet/sevenn/nn/linear.py
deleted file mode 100644
index b5b87d21e699051b5cdf92cfe1d1b044705d532b..0000000000000000000000000000000000000000
--- a/mace-bench/3rdparty/SevenNet/sevenn/nn/linear.py
+++ /dev/null
@@ -1,180 +0,0 @@
-from typing import Callable, List, Optional
-
-import torch
-import torch.nn as nn
-from e3nn.nn import FullyConnectedNet
-from e3nn.o3 import Irreps, Linear
-from e3nn.util.jit import compile_mode
-
-import sevenn._keys as KEY
-from sevenn._const import AtomGraphDataType
-
-
-@compile_mode('script')
-class IrrepsLinear(nn.Module):
- """
- wrapper class of e3nn Linear to operate on AtomGraphData
- """
-
- def __init__(
- self,
- irreps_in: Irreps,
- irreps_out: Irreps,
- data_key_in: str,
- data_key_out: Optional[str] = None,
- data_key_modal_attr: str = KEY.MODAL_ATTR,
- num_modalities: int = 0,
- lazy_layer_instantiate: bool = True,
- **linear_kwargs,
- ):
- super().__init__()
- self.key_input = data_key_in
- if data_key_out is None:
- self.key_output = data_key_in
- else:
- self.key_output = data_key_out
- self.key_modal_attr = data_key_modal_attr
-
- self._irreps_in_wo_modal = irreps_in
- self.irreps_in = irreps_in
- self.irreps_out = irreps_out
- self.linear_kwargs = linear_kwargs
-
- self.linear = None
- self.layer_instantiated = False
- self.num_modalities = num_modalities
- self._is_batch_data = True
-
- # use getter setter
- self.linear_cls = Linear
-
- if num_modalities > 1: # in case of multi-modal
- self.set_num_modalities(num_modalities)
-
- if not lazy_layer_instantiate:
- self.instantiate()
-
- def instantiate(self):
- if self.linear is not None:
- raise ValueError('Linear layer already exists')
- self.linear = self.linear_cls(
- self.irreps_in, self.irreps_out, **self.linear_kwargs
- )
- self.layer_instantiated = True
-
- def set_num_modalities(self, num_modalities):
- if self.layer_instantiated:
- raise ValueError('Layer already instantiated, can not change modalities')
- irreps_in = self._irreps_in_wo_modal + Irreps(f'{num_modalities}x0e')
- self.num_modalities = num_modalities
- self.irreps_in = irreps_in
-
- def _patch_modal_to_data(self, data: AtomGraphDataType) -> AtomGraphDataType:
- if self._is_batch_data:
- batch = data[KEY.BATCH]
- batch_modality_onehot = data[self.key_modal_attr].reshape(
- -1, self.num_modalities
- )
- batch_modality_onehot = batch_modality_onehot.type(
- data[self.key_input].dtype
- )
- data[self.key_input] = torch.cat(
- [data[self.key_input], batch_modality_onehot[batch]], dim=1
- )
- else:
- modality_onehot = data[self.key_modal_attr].expand(
- len(data[self.key_input]), -1
- )
- modality_onehot = modality_onehot.type(data[self.key_input].dtype)
- data[self.key_input] = torch.cat(
- [data[self.key_input], modality_onehot], dim=1
- )
- return data
-
- def forward(self, data: AtomGraphDataType) -> AtomGraphDataType:
- assert self.linear is not None, 'Layer is not instantiated'
- if self.num_modalities > 1:
- data = self._patch_modal_to_data(data)
-
- data[self.key_output] = self.linear(data[self.key_input])
- return data
-
-
-@compile_mode('script')
-class AtomReduce(nn.Module):
- """
- atomic energy -> total energy
- constant is multiplied to data
- """
-
- def __init__(
- self,
- data_key_in: str,
- data_key_out: str,
- reduce: str = 'sum',
- constant: float = 1.0,
- ):
- super().__init__()
-
- self.key_input = data_key_in
- self.key_output = data_key_out
- self.constant = constant
- self.reduce = reduce
-
- # controlled by the upper most wrapper 'AtomGraphSequential'
- self._is_batch_data = True
-
- def forward(self, data: AtomGraphDataType) -> AtomGraphDataType:
- if self._is_batch_data:
- src = data[self.key_input].squeeze(1)
- size = int(data[KEY.BATCH].max()) + 1
- output = torch.zeros(
- (size),
- dtype=src.dtype,
- device=src.device,
- )
- output.scatter_reduce_(0, data[KEY.BATCH], src, reduce='sum')
- data[self.key_output] = output * self.constant
- else:
- data[self.key_output] = torch.sum(data[self.key_input]) * self.constant
-
- return data
-
-
-@compile_mode('script')
-class FCN_e3nn(nn.Module):
- """
- wrapper class of e3nn FullyConnectedNet
- """
-
- def __init__(
- self,
- irreps_in: Irreps, # confirm it is scalar & input size
- dim_out: int,
- hidden_neurons: List[int],
- activation: Callable,
- data_key_in: str,
- data_key_out: Optional[str] = None,
- **e3nn_kwargs,
- ):
- super().__init__()
- self.key_input = data_key_in
- self.irreps_in = irreps_in
- if data_key_out is None:
- self.key_output = data_key_in
- else:
- self.key_output = data_key_out
-
- for _, irrep in irreps_in:
- assert irrep.is_scalar()
- inp_dim = irreps_in.dim
-
- self.fcn = FullyConnectedNet(
- [inp_dim] + hidden_neurons + [dim_out],
- activation,
- **e3nn_kwargs,
- )
-
- def forward(self, data: AtomGraphDataType) -> AtomGraphDataType:
- data[self.key_output] = self.fcn(data[self.key_input])
- return data
diff --git a/mace-bench/3rdparty/SevenNet/sevenn/nn/node_embedding.py b/mace-bench/3rdparty/SevenNet/sevenn/nn/node_embedding.py
deleted file mode 100644
index a5f272ae8a8f2edbd7814ad52d2b381ffbe7a9ce..0000000000000000000000000000000000000000
--- a/mace-bench/3rdparty/SevenNet/sevenn/nn/node_embedding.py
+++ /dev/null
@@ -1,91 +0,0 @@
-from typing import Dict, List, Optional
-
-import torch
-import torch.nn as nn
-import torch.nn.functional
-from ase.symbols import symbols2numbers
-from e3nn.util.jit import compile_mode
-
-import sevenn._keys as KEY
-from sevenn._const import AtomGraphDataType
-
-
-# TODO: put this to model_build and do not preprocess data by onehot
-@compile_mode('script')
-class OnehotEmbedding(nn.Module):
- """
- x : tensor of shape (N, 1)
- x_after : tensor of shape (N, num_classes)
- It overwrite data_key_x
- and saves input to data_key_save and output to data_key_additional
- I know this is strange but it is for compatibility with previous version
- and to specie wise shift scale work
- ex) [0 1 1 0] -> [[1, 0] [0, 1] [0, 1] [1, 0]] (num_classes = 2)
- """
-
- def __init__(
- self,
- num_classes: int,
- data_key_x: str = KEY.NODE_FEATURE,
- data_key_out: Optional[str] = None,
- data_key_save: Optional[str] = None,
- data_key_additional: Optional[str] = None, # additional output
- ):
- super().__init__()
- self.num_classes = num_classes
- self.key_x = data_key_x
- if data_key_out is None:
- self.key_output = data_key_x
- else:
- self.key_output = data_key_out
- self.key_save = data_key_save
- self.key_additional_output = data_key_additional
-
- def forward(self, data: AtomGraphDataType) -> AtomGraphDataType:
- inp = data[self.key_x]
- embd = torch.nn.functional.one_hot(inp, self.num_classes)
- embd = embd.float()
- data[self.key_output] = embd
- if self.key_additional_output is not None:
- data[self.key_additional_output] = embd # for self-connection
- if self.key_save is not None:
- data[self.key_save] = inp # for elemwise shift scale
- return data
-
-
-def get_type_mapper_from_specie(specie_list: List[str]):
- """
- from ['Hf', 'O']
- return {72: 0, 8: 1}
- """
- specie_list = sorted(specie_list)
- type_map = {}
- unique_counter = 0
- for specie in specie_list:
- atomic_num = symbols2numbers(specie)[0]
- if atomic_num in type_map:
- continue
- type_map[atomic_num] = unique_counter
- unique_counter += 1
- return type_map
-
-
-# deprecated
-def one_hot_atom_embedding(
- atomic_numbers: List[int], type_map: Dict[int, int]
-):
- """
- atomic numbers from ase.get_atomic_numbers
- type_map from get_type_mapper_from_specie()
- """
- num_classes = len(type_map)
- try:
- type_numbers = torch.LongTensor(
- [type_map[num] for num in atomic_numbers]
- )
- except KeyError as e:
- raise ValueError(f'Atomic number {e.args[0]} is not expected')
- embd = torch.nn.functional.one_hot(type_numbers, num_classes)
- embd = embd.to(torch.get_default_dtype())
-
- return embd
diff --git a/mace-bench/3rdparty/SevenNet/sevenn/nn/scale.py b/mace-bench/3rdparty/SevenNet/sevenn/nn/scale.py
deleted file mode 100644
index 73da83563002d86b8b12401dd7c0032a2d7fb264..0000000000000000000000000000000000000000
--- a/mace-bench/3rdparty/SevenNet/sevenn/nn/scale.py
+++ /dev/null
@@ -1,387 +0,0 @@
-from typing import Any, Dict, List, Optional, Union
-
-import torch
-import torch.nn as nn
-from e3nn.util.jit import compile_mode
-
-import sevenn._keys as KEY
-from sevenn._const import NUM_UNIV_ELEMENT, AtomGraphDataType
-
-
-def _as_univ(
- ss: List[float], type_map: Dict[int, int], default: float
-) -> List[float]:
- assert len(ss) <= NUM_UNIV_ELEMENT, 'shift scale is too long'
- return [
- ss[type_map[z]] if z in type_map else default
- for z in range(NUM_UNIV_ELEMENT)
- ]
-
-
-@compile_mode('script')
-class Rescale(nn.Module):
- """
- Scaling and shifting energy (and automatically force and stress)
- """
-
- def __init__(
- self,
- shift: float,
- scale: float,
- data_key_in: str = KEY.SCALED_ATOMIC_ENERGY,
- data_key_out: str = KEY.ATOMIC_ENERGY,
- train_shift_scale: bool = False,
- **kwargs,
- ):
- assert isinstance(shift, float) and isinstance(scale, float)
- super().__init__()
- self.shift = nn.Parameter(
- torch.FloatTensor([shift]), requires_grad=train_shift_scale
- )
- self.scale = nn.Parameter(
- torch.FloatTensor([scale]), requires_grad=train_shift_scale
- )
- self.key_input = data_key_in
- self.key_output = data_key_out
-
- def get_shift(self) -> float:
- return self.shift.detach().cpu().tolist()[0]
-
- def get_scale(self) -> float:
- return self.scale.detach().cpu().tolist()[0]
-
- def forward(self, data: AtomGraphDataType) -> AtomGraphDataType:
- data[self.key_output] = data[self.key_input] * self.scale + self.shift
-
- return data
-
-
-@compile_mode('script')
-class SpeciesWiseRescale(nn.Module):
- """
- Scaling and shifting energy (and automatically force and stress)
- Use as it is if given list, expand to list if one of them is float
- If two lists are given and length is not the same, raise error
- """
-
- def __init__(
- self,
- shift: Union[List[float], float],
- scale: Union[List[float], float],
- data_key_in: str = KEY.SCALED_ATOMIC_ENERGY,
- data_key_out: str = KEY.ATOMIC_ENERGY,
- data_key_indices: str = KEY.ATOM_TYPE,
- train_shift_scale: bool = False,
- ):
- super().__init__()
- assert isinstance(shift, float) or isinstance(shift, list)
- assert isinstance(scale, float) or isinstance(scale, list)
-
- if (
- isinstance(shift, list)
- and isinstance(scale, list)
- and len(shift) != len(scale)
- ):
- raise ValueError('List length should be same')
-
- if isinstance(shift, list):
- num_species = len(shift)
- elif isinstance(scale, list):
- num_species = len(scale)
- else:
- raise ValueError('Both shift and scale is not a list')
-
- shift = [shift] * num_species if isinstance(shift, float) else shift
- scale = [scale] * num_species if isinstance(scale, float) else scale
-
- self.shift = nn.Parameter(
- torch.FloatTensor(shift), requires_grad=train_shift_scale
- )
- self.scale = nn.Parameter(
- torch.FloatTensor(scale), requires_grad=train_shift_scale
- )
- self.key_input = data_key_in
- self.key_output = data_key_out
- self.key_indices = data_key_indices
-
- def get_shift(self, type_map: Optional[Dict[int, int]] = None) -> List[float]:
- """
- Return shift in list of float. If type_map is given, return type_map reversed
- shift, which index equals atomic_number. 0.0 is assigned for atomis not found
- """
- shift = self.shift.detach().cpu().tolist()
- if type_map:
- shift = _as_univ(shift, type_map, 0.0)
- return shift
-
- def get_scale(self, type_map: Optional[Dict[int, int]] = None) -> List[float]:
- """
- Return scale in list of float. If type_map is given, return type_map reversed
- scale, which index equals atomic_number. 1.0 is assigned for atomis not found
- """
- scale = self.scale.detach().cpu().tolist()
- if type_map:
- scale = _as_univ(scale, type_map, 1.0)
- return scale
-
- @staticmethod
- def from_mappers(
- shift: Union[float, List[float]],
- scale: Union[float, List[float]],
- type_map: Dict[int, int],
- **kwargs,
- ):
- """
- Fit dimensions or mapping raw shift scale values to that is valid under
- the given type_map: (atomic_numbers -> type_indices)
- """
- shift_scale = []
- n_atom_types = len(type_map)
- for s in (shift, scale):
- if isinstance(s, list) and len(s) > n_atom_types:
- if len(s) != NUM_UNIV_ELEMENT:
- raise ValueError('given shift or scale is strange')
- s = [s[z] for z in sorted(type_map, key=lambda x: type_map[x])]
- # s = [s[z] for z in sorted(type_map, key=type_map.get)]
- elif isinstance(s, float):
- s = [s] * n_atom_types
- elif isinstance(s, list) and len(s) == 1:
- s = s * n_atom_types
- shift_scale.append(s)
- assert all([len(s) == n_atom_types for s in shift_scale])
- shift, scale = shift_scale
- return SpeciesWiseRescale(shift, scale, **kwargs)
-
- def forward(self, data: AtomGraphDataType) -> AtomGraphDataType:
- indices = data[self.key_indices]
- data[self.key_output] = data[self.key_input] * self.scale[indices].view(
- -1, 1
- ) + self.shift[indices].view(-1, 1)
-
- return data
-
-
-@compile_mode('script')
-class ModalWiseRescale(nn.Module):
- """
- Scaling and shifting energy (and automatically force and stress)
- Given shift or scale is either modal-wise and atom-wise or
- not modal-wise but atom-wise. It is always interpreted as atom-wise.
- """
-
- def __init__(
- self,
- shift: List[List[float]],
- scale: List[List[float]],
- data_key_in: str = KEY.SCALED_ATOMIC_ENERGY,
- data_key_out: str = KEY.ATOMIC_ENERGY,
- data_key_modal_indices: str = KEY.MODAL_TYPE,
- data_key_atom_indices: str = KEY.ATOM_TYPE,
- use_modal_wise_shift: bool = False,
- use_modal_wise_scale: bool = False,
- train_shift_scale: bool = False,
- ):
- super().__init__()
- self.shift = nn.Parameter(
- torch.FloatTensor(shift), requires_grad=train_shift_scale
- )
- self.scale = nn.Parameter(
- torch.FloatTensor(scale), requires_grad=train_shift_scale
- )
- self.key_input = data_key_in
- self.key_output = data_key_out
- self.key_atom_indices = data_key_atom_indices
- self.key_modal_indices = data_key_modal_indices
- self.use_modal_wise_shift = use_modal_wise_shift
- self.use_modal_wise_scale = use_modal_wise_scale
- self._is_batch_data = True
-
- def get_shift(
- self,
- type_map: Optional[Dict[int, int]] = None,
- modal_map: Optional[Dict[str, int]] = None,
- ) -> Union[List[float], Dict[str, List[float]]]:
- """
- Nothing is given: return as it is
- type_map is given but not modal wise shift: return univ shift
- both type_map and modal_map is given and modal wise shift: return fully
- resolved modalwise univ shift
- """
- shift = self.shift.detach().cpu().tolist()
- if type_map and not self.use_modal_wise_shift:
- shift = _as_univ(shift, type_map, 0.0)
- elif self.use_modal_wise_shift and modal_map and type_map:
- shift = [_as_univ(s, type_map, 0.0) for s in shift]
- shift = {modal: shift[idx] for modal, idx in modal_map.items()}
-
- return shift
-
- def get_scale(
- self,
- type_map: Optional[Dict[int, int]] = None,
- modal_map: Optional[Dict[str, int]] = None,
- ) -> Union[List[float], Dict[str, List[float]]]:
- """
- Nothing is given: return as it is
- type_map is given but not modal wise scale: return univ scale
- both type_map and modal_map is given and modal wise scale: return fully
- resolved modalwise univ scale
- """
- scale = self.scale.detach().cpu().tolist()
- if type_map and not self.use_modal_wise_scale:
- scale = _as_univ(scale, type_map, 0.0)
- elif self.use_modal_wise_scale and modal_map and type_map:
- scale = [_as_univ(s, type_map, 0.0) for s in scale]
- scale = {modal: scale[idx] for modal, idx in modal_map.items()}
- return scale
-
- @staticmethod
- def from_mappers(
- shift: Union[float, List[float], Dict[str, Any]],
- scale: Union[float, List[float], Dict[str, Any]],
- use_modal_wise_shift: bool,
- use_modal_wise_scale: bool,
- type_map: Dict[int, int],
- modal_map: Dict[str, int],
- **kwargs,
- ):
- """
- Fit dimensions or mapping raw shift scale values to that is valid under
- the given type_map: (atomic_numbers -> type_indices)
- If given List[float] and its length matches length of _const.NUM_UNIV_ELEMENT
- , assume it is element-wise list
- otherwise, it is modal-wise list
- """
-
- def solve_mapper(arr, map):
- # value is attr index and never overlap, key is either 'z' or modal str
- return [arr[z] for z in sorted(map, key=lambda x: map[x])]
-
- shift_scale = []
- n_atom_types = len(type_map)
- n_modals = len(modal_map)
-
- for s, use_mw in (
- (shift, use_modal_wise_shift),
- (scale, use_modal_wise_scale),
- ):
- # solve elemewise, or broadcast
- if isinstance(s, float):
- # given, modal-wise: no, elem-wise: no => broadcast
- shape = (n_modals, n_atom_types) if use_mw else (n_atom_types,)
- res = torch.full(shape, s).tolist() # TODO: w/o torch
- elif isinstance(s, list) and len(s) == NUM_UNIV_ELEMENT:
- # given, modal-wise: no, elem-wise: yes(univ) => solve elem map
- s = solve_mapper(s, type_map)
- res = [s] * n_modals if use_mw else s
- elif ( # given, modal-wise: yes, elem-wise: no => broadcast to elemwise
- isinstance(s, list)
- and isinstance(s[0], float)
- and len(s) == n_modals
- and use_mw
- ):
- res = [[v] * n_atom_types for v in s]
- elif ( # given, modal-wise: no, elem-wise: yes => as it is
- isinstance(s, list)
- and isinstance(s[0], float)
- and len(s) == n_atom_types
- and not use_mw
- ):
- res = s
- elif ( # given, modal-wise: yes, elem-wise: yes => as it is
- isinstance(s, list)
- and isinstance(s[0], list)
- and len(s) == n_modals
- and len(s[0]) == n_atom_types
- and use_mw
- ):
- res = s
- elif isinstance(s, dict) and use_mw:
- # solve modal dict, modal-wise: yes
- s = solve_mapper(s, modal_map)
- res = []
- for v in s:
- if isinstance(v, list) and len(v) == NUM_UNIV_ELEMENT:
- # elem-wise: yes(univ) => solve elem map
- v = solve_mapper(v, type_map)
- elif isinstance(v, float):
- # elem-wise: no => broadcast to elemwise
- v = [v] * n_atom_types
- else:
- raise ValueError(f'Invalid shift or scale {s}')
- res.append(v)
- else:
- raise ValueError(f'Invalid shift or scale {s}')
-
- if use_mw:
- assert (
- isinstance(res, list)
- and isinstance(res[0], list)
- and len(res) == n_modals
- )
- assert all([len(r) == n_atom_types for r in res]) # type: ignore
- else:
- assert (
- isinstance(res, list)
- and isinstance(res[0], float)
- and len(res) == n_atom_types
- )
- shift_scale.append(res)
- shift, scale = shift_scale
-
- return ModalWiseRescale(
- shift,
- scale,
- use_modal_wise_shift=use_modal_wise_shift,
- use_modal_wise_scale=use_modal_wise_scale,
- **kwargs,
- )
-
- def forward(self, data: AtomGraphDataType) -> AtomGraphDataType:
- if self._is_batch_data:
- batch = data[KEY.BATCH]
- modal_indices = data[self.key_modal_indices][batch]
- else:
- modal_indices = data[self.key_modal_indices]
- atom_indices = data[self.key_atom_indices]
- shift = (
- self.shift[modal_indices, atom_indices]
- if self.use_modal_wise_shift
- else self.shift[atom_indices]
- )
- scale = (
- self.scale[modal_indices, atom_indices]
- if self.use_modal_wise_scale
- else self.scale[atom_indices]
- )
- data[self.key_output] = data[self.key_input] * scale.view(
- -1, 1
- ) + shift.view(-1, 1)
-
- return data
-
-
-def get_resolved_shift_scale(
- module: Union[Rescale, SpeciesWiseRescale, ModalWiseRescale],
- type_map: Optional[Dict[int, int]] = None,
- modal_map: Optional[Dict[str, int]] = None,
-):
- """
- Return resolved shift and scale from scale modules. For element wise case,
- convert to list of floats where idx is atomic number. For modal wise case, return
- dictionary of shift scale where key is modal name given in modal_map
-
- Return:
- Tuple of solved shift and scale
- """
-
- if isinstance(module, Rescale):
- return (module.get_shift(), module.get_scale())
- elif isinstance(module, SpeciesWiseRescale):
- return (module.get_shift(type_map), module.get_scale(type_map))
- elif isinstance(module, ModalWiseRescale):
- return (
- module.get_shift(type_map, modal_map),
- module.get_scale(type_map, modal_map),
- )
- raise ValueError('Not scale module')
diff --git a/mace-bench/3rdparty/SevenNet/sevenn/nn/self_connection.py b/mace-bench/3rdparty/SevenNet/sevenn/nn/self_connection.py
deleted file mode 100644
index ce731b51494438d3d82206be129958f5ea912a96..0000000000000000000000000000000000000000
--- a/mace-bench/3rdparty/SevenNet/sevenn/nn/self_connection.py
+++ /dev/null
@@ -1,128 +0,0 @@
-import torch.nn as nn
-from e3nn.o3 import FullyConnectedTensorProduct, Irreps, Linear
-from e3nn.util.jit import compile_mode
-
-import sevenn._keys as KEY
-from sevenn._const import AtomGraphDataType
-
-
-@compile_mode('script')
-class SelfConnectionIntro(nn.Module):
- """
- do TensorProduct of x and some data(here attribute of x)
- and save it (to concatenate updated x at SelfConnectionOutro)
- """
-
- def __init__(
- self,
- irreps_in: Irreps,
- irreps_operand: Irreps,
- irreps_out: Irreps,
- data_key_x: str = KEY.NODE_FEATURE,
- data_key_operand: str = KEY.NODE_ATTR,
- lazy_layer_instantiate: bool = True,
- **kwargs, # for compatibility
- ):
- super().__init__()
-
- self.fc_tensor_product = FullyConnectedTensorProduct(
- irreps_in, irreps_operand, irreps_out
- )
- self.irreps_in1 = irreps_in
- self.irreps_in2 = irreps_operand
- self.irreps_out = irreps_out
-
- self.key_x = data_key_x
- self.key_operand = data_key_operand
-
- self.fc_tensor_product = None
- self.layer_instantiated = False
- self.fc_tensor_product_cls = FullyConnectedTensorProduct
- self.fc_tensor_product_kwargs = kwargs
-
- if not lazy_layer_instantiate:
- self.instantiate()
-
- def instantiate(self):
- if self.fc_tensor_product is not None:
- raise ValueError('fc_tensor_product layer already exists')
- self.fc_tensor_product = self.fc_tensor_product_cls(
- self.irreps_in1,
- self.irreps_in2,
- self.irreps_out,
- shared_weights=True,
- internal_weights=None, # same as True
- **self.fc_tensor_product_kwargs,
- )
- self.layer_instantiated = True
-
- def forward(self, data: AtomGraphDataType) -> AtomGraphDataType:
- assert self.fc_tensor_product is not None, 'Layer is not instantiated'
- data[KEY.SELF_CONNECTION_TEMP] = self.fc_tensor_product(
- data[self.key_x], data[self.key_operand]
- )
- return data
-
-
-@compile_mode('script')
-class SelfConnectionLinearIntro(nn.Module):
- """
- Linear style self connection update
- """
-
- def __init__(
- self,
- irreps_in: Irreps,
- irreps_out: Irreps,
- data_key_x: str = KEY.NODE_FEATURE,
- lazy_layer_instantiate: bool = True,
- **kwargs,
- ):
- super().__init__()
- self.irreps_in = irreps_in
- self.irreps_out = irreps_out
- self.key_x = data_key_x
-
- self.linear = None
- self.layer_instantiated = False
- self.linear_cls = Linear
-
- # TODO: better to have SelfConnectionIntro super class
- kwargs.pop('irreps_operand')
- self.linear_kwargs = kwargs
-
- if not lazy_layer_instantiate:
- self.instantiate()
-
- def instantiate(self):
- if self.linear is not None:
- raise ValueError('Linear layer already exists')
- self.linear = self.linear_cls(
- self.irreps_in, self.irreps_out, **self.linear_kwargs
- )
- self.layer_instantiated = True
-
- def forward(self, data: AtomGraphDataType) -> AtomGraphDataType:
- assert self.linear is not None, 'Layer is not instantiated'
- data[KEY.SELF_CONNECTION_TEMP] = self.linear(data[self.key_x])
- return data
-
-
-@compile_mode('script')
-class SelfConnectionOutro(nn.Module):
- """
- do TensorProduct of x and some data(here attribute of x)
- and save it (to concatenate updated x at SelfConnectionOutro)
- """
-
- def __init__(
- self,
- data_key_x: str = KEY.NODE_FEATURE,
- ):
- super().__init__()
- self.key_x = data_key_x
-
- def forward(self, data: AtomGraphDataType) -> AtomGraphDataType:
- data[self.key_x] = data[self.key_x] + data[KEY.SELF_CONNECTION_TEMP]
- del data[KEY.SELF_CONNECTION_TEMP]
- return data
diff --git a/mace-bench/3rdparty/SevenNet/sevenn/nn/sequential.py b/mace-bench/3rdparty/SevenNet/sevenn/nn/sequential.py
deleted file mode 100644
index c300814b220112258136f5b1f722a3a7c89b630f..0000000000000000000000000000000000000000
--- a/mace-bench/3rdparty/SevenNet/sevenn/nn/sequential.py
+++ /dev/null
@@ -1,183 +0,0 @@
-import warnings
-from collections import OrderedDict
-from typing import Dict, Optional
-
-import torch
-import torch.nn as nn
-from e3nn.util.jit import compile_mode
-
-import sevenn._keys as KEY
-from sevenn._const import AtomGraphDataType
-
-
-def _instantiate_modules(modules):
- # see IrrepsLinear of linear.py
- for module in modules.values():
- if not getattr(module, 'layer_instantiated', True):
- module.instantiate()
-
-
-@compile_mode('script')
-class _ModalInputPrepare(nn.Module):
-
- def __init__(
- self,
- modal_idx: int
- ):
- super().__init__()
- self.modal_idx = modal_idx
-
- def forward(self, data: AtomGraphDataType) -> AtomGraphDataType:
- data[KEY.MODAL_TYPE] = torch.tensor(
- self.modal_idx,
- dtype=torch.int64,
- device=data['x'].device,
- )
- return data
-
-
-@compile_mode('script')
-class AtomGraphSequential(nn.Sequential):
- """
- Wrapper of SevenNet model
-
- Args:
- modules: OrderedDict of nn.Modules
- cutoff: not used internally, but makes sense to have
- type_map: atomic_numbers => onehot index (see nn/node_embedding.py)
- eval_type_map: perform index mapping using type_map defaults to True
- data_key_atomic_numbers: used when eval_type_map is True
- data_key_node_feature: used when eval_type_map is True
- data_key_grad: if given, sets its requires grad True before pred
- """
-
- def __init__(
- self,
- modules: Dict[str, nn.Module],
- cutoff: float = 0.0,
- type_map: Optional[Dict[int, int]] = None,
- modal_map: Optional[Dict[str, int]] = None,
- eval_type_map: bool = True,
- eval_modal_map: bool = False,
- data_key_atomic_numbers: str = KEY.ATOMIC_NUMBERS,
- data_key_node_feature: str = KEY.NODE_FEATURE,
- data_key_grad: Optional[str] = None,
- ):
- if not isinstance(modules, OrderedDict): # backward compat
- modules = OrderedDict(modules)
- self.cutoff = cutoff
- self.type_map = type_map
- self.eval_type_map = eval_type_map
- self.is_batch_data = True
-
- if cutoff == 0.0:
- warnings.warn('cutoff is 0.0 or not given', UserWarning)
-
- if self.type_map is None:
- warnings.warn('type_map is not given', UserWarning)
- self.eval_type_map = False
- else:
- z_to_onehot_tensor = torch.neg(torch.ones(120, dtype=torch.long))
- for z, onehot in self.type_map.items():
- z_to_onehot_tensor[z] = onehot
- self.z_to_onehot_tensor = z_to_onehot_tensor
-
- if eval_modal_map and modal_map is None:
- raise ValueError('eval_modal_map is True but modal_map is None')
- self.eval_modal_map = eval_modal_map
- self.modal_map = modal_map
-
- self.key_atomic_numbers = data_key_atomic_numbers
- self.key_node_feature = data_key_node_feature
- self.key_grad = data_key_grad
-
- _instantiate_modules(modules)
- super().__init__(modules)
- if not isinstance(self._modules, OrderedDict): # backward compat
- self._modules = OrderedDict(self._modules)
-
- def set_is_batch_data(self, flag: bool):
- # whether given data is batched or not some module have to change
- # its behavior. checking whether data is batched or not inside
- # forward function make problem harder when make it into torchscript
- for module in self:
- try: # Easier to ask for forgiveness than permission.
- module._is_batch_data = flag # type: ignore
- except AttributeError:
- pass
- self.is_batch_data = flag
-
- def get_irreps_in(self, modlue_name: str, attr_key: str = 'irreps_in'):
- tg_module = self._modules[modlue_name]
- for m in tg_module.modules():
- try:
- return repr(m.__getattribute__(attr_key))
- except AttributeError:
- pass
- return None
-
- def prepand_module(self, key: str, module: nn.Module):
- self._modules.update({key: module})
- self._modules.move_to_end(key, last=False) # type: ignore
-
- def replace_module(self, key: str, module: nn.Module):
- self._modules.update({key: module})
-
- def delete_module_by_key(self, key: str):
- if key in self._modules.keys():
- del self._modules[key]
-
- @torch.jit.unused
- def _atomic_numbers_to_onehot(self, atomic_numbers: torch.Tensor):
- assert atomic_numbers.dtype == torch.int64
- device = atomic_numbers.device
- z_to_onehot_tensor = self.z_to_onehot_tensor.to(device)
- return torch.index_select(
- input=z_to_onehot_tensor, dim=0, index=atomic_numbers
- )
-
- @torch.jit.unused
- def _eval_modal_map(self, data: AtomGraphDataType):
- assert self.modal_map is not None
- # modal_map: dict[str, int]
- if not self.is_batch_data:
- modal_idx = self.modal_map[data[KEY.DATA_MODALITY]] # type: ignore
- else:
- modal_idx = [
- self.modal_map[ii] # type: ignore
- for ii in data[KEY.DATA_MODALITY]
- ]
- modal_idx = torch.tensor(
- modal_idx,
- dtype=torch.int64,
- device=data.x.device, # type: ignore
- )
- data[KEY.MODAL_TYPE] = modal_idx
-
- def _preprocess(self, data: AtomGraphDataType) -> AtomGraphDataType:
- if self.eval_type_map:
- atomic_numbers = data[self.key_atomic_numbers]
- onehot = self._atomic_numbers_to_onehot(atomic_numbers)
- data[self.key_node_feature] = onehot
-
- if self.eval_modal_map:
- self._eval_modal_map(data)
-
- if self.key_grad is not None:
- data[self.key_grad].requires_grad_(True)
-
- return data
-
- def prepare_modal_deploy(self, modal: str):
- if self.modal_map is None:
- return
- self.eval_modal_map = False
- self.set_is_batch_data(False)
- modal_idx = self.modal_map[modal] # type: ignore
- self.prepand_module('modal_input_prepare', _ModalInputPrepare(modal_idx))
-
- def forward(self, input: AtomGraphDataType) -> AtomGraphDataType:
- data = self._preprocess(input)
- for module in self:
- data = module(data)
- return data
diff --git a/mace-bench/3rdparty/SevenNet/sevenn/nn/util.py b/mace-bench/3rdparty/SevenNet/sevenn/nn/util.py
deleted file mode 100644
index cf29c969ff4dead378fde06c824e3e18a6a2f764..0000000000000000000000000000000000000000
--- a/mace-bench/3rdparty/SevenNet/sevenn/nn/util.py
+++ /dev/null
@@ -1,17 +0,0 @@
-import torch
-
-
-def broadcast(
- src: torch.Tensor,
- other: torch.Tensor,
- dim: int
-):
- if dim < 0:
- dim = other.dim() + dim
- if src.dim() == 1:
- for _ in range(0, dim):
- src = src.unsqueeze(0)
- for _ in range(src.dim(), other.dim()):
- src = src.unsqueeze(-1)
- src = src.expand_as(other)
- return src
diff --git a/mace-bench/3rdparty/SevenNet/sevenn/pair_d3.so b/mace-bench/3rdparty/SevenNet/sevenn/pair_d3.so
deleted file mode 100644
index 403c15bc2f6da3cd880a9cddc276ac09815bd614..0000000000000000000000000000000000000000
Binary files a/mace-bench/3rdparty/SevenNet/sevenn/pair_d3.so and /dev/null differ
diff --git a/mace-bench/3rdparty/SevenNet/sevenn/pair_d3_for_ase.cuda.o b/mace-bench/3rdparty/SevenNet/sevenn/pair_d3_for_ase.cuda.o
deleted file mode 100644
index 7a149054ae1c4a71029a33e1678cbd33ed74266d..0000000000000000000000000000000000000000
Binary files a/mace-bench/3rdparty/SevenNet/sevenn/pair_d3_for_ase.cuda.o and /dev/null differ
diff --git a/mace-bench/3rdparty/SevenNet/sevenn/pair_e3gnn/README.md b/mace-bench/3rdparty/SevenNet/sevenn/pair_e3gnn/README.md
deleted file mode 100644
index 4d33e2b102ca5158589e1552172002b1b93f8b86..0000000000000000000000000000000000000000
--- a/mace-bench/3rdparty/SevenNet/sevenn/pair_e3gnn/README.md
+++ /dev/null
@@ -1,77 +0,0 @@
-We support the LAMMPS pair style `d3` of the Grimme's D3 dispersion (van der Waals) correction scheme accelerated with CUDA, which can be used within LAMMPS in conjunction with SevenNet.
-
-**PLEASE NOTE:** Currently, this D3 code does not support mulit-GPU parallelism yet. So it can only be run on a single GPU.
-
-# About Grimme's D3 code accelerated with CUDA
-
-This is LAMMPS implementation of [Grimme's D3 method](https://doi.org/10.1063/1.3382344). We have ported the code from the [original fortran code](https://www.chemie.uni-bonn.de/grimme/de/software/dft-d3) to a LAMMPS pair style written in CUDA/C++.
-
-While D3 method is significantly faster than DFT, existing CPU implementations were slower than SevenNet. To address this, we have adopted CUDA and single precision (FP32) operations to accelerate the code.
-
-## Installation for LAMMPS
-
-Simply run,
-```bash
-sevenn_patch_lammps ./lammps_sevenn --d3
-```
-
-You can follow the remaining installation steps in the [SevenNet documentation](../../README.md#installation-for-lammps).
-
-Also, this code requires a GPU with a compute capability of **at least 6.0**. If you try to compile it with version 5.0, you may encounter an `atomicAdd` error.
-
-The target compute capability of this code follows the setting of LibTorch in SevenNet, except for version 5.0.
-
-You can manually select the target capability using the `TORCH_CUDA_ARCH_LIST` environment variable. For example, you can use: `export TORCH_CUDA_ARCH_LIST="6.1;7.0;8.0;8.6;8.9;9.0"`.
-
-## Usage for LAMMPS
-
-You can use the D3 dispersion correction in LAMMPS with SevenNet through the `pair/hybrid` command:
-
-```txt
-pair_style hybrid/overlay e3gnn d3 {cutoff_d3_r} {cutoff_d3_cn} {type_of_damping} {name_of_functional}
-pair_coeff * * e3gnn {path_to_serial_model} {space_separated_chemical_species}
-pair_coeff * * d3 {space_separated_chemical_species}
-```
-
-for example,
-
-```txt
-pair_style hybrid/overlay e3gnn d3 9000 1600 damp_bj pbe
-pair_coeff * * e3gnn ./deployed_serial.pt C H O
-pair_coeff * * d3 C H O
-```
-
-`cutoff_d3_r` and `cutoff_d3_cn` are square of cutoff radii for energy/force and coordination number, respectively. Units are Bohr radius: 1 (Bohr radius) = 0.52917721 (Å). Default values are `9000` and `1600`, respectively. this is also the default values used in VASP.[^1]
-
-Available `type_of_damping` are as follows:
-- `damp_zero`: Zero damping
-- `damp_bj`: Becke-Johnson damping
-
-Available `name_of_functional` options are the same as in the original Fortran code. SevenNet-0 is trained on the 'PBE' functional, so you should specify 'pbe' in the script when using it. For other supporting functionals, check 'List of parametrized functionals' in [here](https://www.chemie.uni-bonn.de/grimme/de/software/dft-d3).
-
-## Features
-- Selective(or no) periodic boundary condition: implemented, But only PBC/noPBC can be checked through original FORTRAN code; selective PBC cannot
-- 3-body term, n > 8 term: not implemented (as to VASP)
-- Modified versions of zero and bj damping
-
-## Cautions
-- It can be slower than the CPU with a small number of atoms.
-- The maximum number of atoms that can be calculated is 46,340 (overflow issue).
-- There can be occurred small amounts of numerical error
- - The introduction of some FP32 operations can lead to minor numerical errors, particularly in pressure calculations, but these are generally smaller than those seen with SevenNet.
- - If the error is too large, ensure that the `fmad=false` option in `patch_lammps.sh` is correctly applied during build.
-
-## To do
-- Remove atom_modify / compute virial dependency.
-- Add support for ASE as calculator interface.
-- Add support for multi GPUs (with `e3gnn/parallel`).
-- Implement without Unified Memory.
-- Unfix the `threadsPerBlock=128`.
-- Unroll the repetition loop `k` (for small number of atoms).
-
-## Contributors
-- Hyungmin An: Ported the original Fortran D3 code to C++ with OpenMP and MPI.
-- Gijin Kim: Accelerated the C++ D3 code with OpenACC[^2] and CUDA, and currently maintains it.
-
-[^1]: On the [VASP DFT-D3](https://www.vasp.at/wiki/index.php/DFT-D3) page, the `VDW_RADIUS` and `VDW_CNRADIUS` are `50.2` and `20.0`, respectively (units are Å). However, when running VASP 6.3.2 with D3 using zero damping (BJ does not provide such a log), the default values in the OUTCAR file are `50.2022` and `21.1671`. These values are the same as our defaults.
-[^2]: Since OpenACC is not compatible with libtorch, we chose to use the CUDA.
diff --git a/mace-bench/3rdparty/SevenNet/sevenn/pair_e3gnn/comm_brick.cpp b/mace-bench/3rdparty/SevenNet/sevenn/pair_e3gnn/comm_brick.cpp
deleted file mode 100644
index d7a6ea5494ecb7ab5610ef9ee52b0b22d88525a0..0000000000000000000000000000000000000000
--- a/mace-bench/3rdparty/SevenNet/sevenn/pair_e3gnn/comm_brick.cpp
+++ /dev/null
@@ -1,1724 +0,0 @@
-// clang-format off
-/* ----------------------------------------------------------------------
- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
- https://www.lammps.org/, Sandia National Laboratories
- LAMMPS development team: developers@lammps.org
-
- Copyright (2003) Sandia Corporation. Under the terms of Contract
- DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
- certain rights in this software. This software is distributed under
- the GNU General Public License.
-
- See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-/* ----------------------------------------------------------------------
- Contributing author (triclinic) : Pieter in 't Veld (SNL)
-------------------------------------------------------------------------- */
-
-#include "comm_brick.h"
-
-#include "atom.h"
-#include "atom_vec.h"
-#include "bond.h"
-#include "compute.h"
-#include "domain.h"
-#include "dump.h"
-#include "error.h"
-#include "fix.h"
-#include "memory.h"
-#include "neighbor.h"
-#include "pair.h"
-
-#include
-#include
-
-#include "pair_e3gnn_parallel.h"
-
-using namespace LAMMPS_NS;
-
-#define BUFFACTOR 1.5
-#define BUFMIN 1024
-#define BIG 1.0e20
-
-/* ---------------------------------------------------------------------- */
-
-CommBrick::CommBrick(LAMMPS *lmp) :
- Comm(lmp),
- sendnum(nullptr), recvnum(nullptr), sendproc(nullptr), recvproc(nullptr),
- size_forward_recv(nullptr), size_reverse_send(nullptr), size_reverse_recv(nullptr),
- slablo(nullptr), slabhi(nullptr), multilo(nullptr), multihi(nullptr),
- multioldlo(nullptr), multioldhi(nullptr), cutghostmulti(nullptr), cutghostmultiold(nullptr),
- pbc_flag(nullptr), pbc(nullptr), firstrecv(nullptr), sendlist(nullptr),
- localsendlist(nullptr), maxsendlist(nullptr), buf_send(nullptr), buf_recv(nullptr)
-{
- style = Comm::BRICK;
- layout = Comm::LAYOUT_UNIFORM;
- pbc_flag = nullptr;
- init_buffers();
-}
-
-/* ---------------------------------------------------------------------- */
-
-CommBrick::~CommBrick()
-{
- CommBrick::free_swap();
- if (mode == Comm::MULTI) {
- CommBrick::free_multi();
- memory->destroy(cutghostmulti);
- }
-
- if (mode == Comm::MULTIOLD) {
- CommBrick::free_multiold();
- memory->destroy(cutghostmultiold);
- }
-
- if (sendlist) for (int i = 0; i < maxswap; i++) memory->destroy(sendlist[i]);
- if (localsendlist) memory->destroy(localsendlist);
- memory->sfree(sendlist);
- memory->destroy(maxsendlist);
-
- memory->destroy(buf_send);
- memory->destroy(buf_recv);
-}
-
-/* ---------------------------------------------------------------------- */
-//IMPORTANT: we *MUST* pass "*oldcomm" to the Comm initializer here, as
-// the code below *requires* that the (implicit) copy constructor
-// for Comm is run and thus creating a shallow copy of "oldcomm".
-// The call to Comm::copy_arrays() then converts the shallow copy
-// into a deep copy of the class with the new layout.
-
-CommBrick::CommBrick(LAMMPS * /*lmp*/, Comm *oldcomm) : Comm(*oldcomm)
-{
- if (oldcomm->layout == Comm::LAYOUT_TILED)
- error->all(FLERR,"Cannot change to comm_style brick from tiled layout");
-
- style = Comm::BRICK;
- layout = oldcomm->layout;
- Comm::copy_arrays(oldcomm);
- init_buffers();
-}
-
-/* ----------------------------------------------------------------------
- initialize comm buffers and other data structs local to CommBrick
-------------------------------------------------------------------------- */
-
-void CommBrick::init_buffers()
-{
- multilo = multihi = nullptr;
- cutghostmulti = nullptr;
-
- multioldlo = multioldhi = nullptr;
- cutghostmultiold = nullptr;
-
- buf_send = buf_recv = nullptr;
- maxsend = maxrecv = BUFMIN;
- CommBrick::grow_send(maxsend,2);
- memory->create(buf_recv,maxrecv,"comm:buf_recv");
-
- nswap = 0;
- maxswap = 6;
- CommBrick::allocate_swap(maxswap);
-
- sendlist = (int **) memory->smalloc(maxswap*sizeof(int *),"comm:sendlist");
- memory->create(maxsendlist,maxswap,"comm:maxsendlist");
- for (int i = 0; i < maxswap; i++) {
- maxsendlist[i] = BUFMIN;
- memory->create(sendlist[i],BUFMIN,"comm:sendlist[i]");
- }
-}
-
-/* ---------------------------------------------------------------------- */
-
-void CommBrick::init()
-{
- Comm::init();
-
- int bufextra_old = bufextra;
- init_exchange();
- if (bufextra > bufextra_old) grow_send(maxsend+bufextra,2);
-
- // memory for multi style communication
- // allocate in setup
-
- if (mode == Comm::MULTI) {
- // If inconsitent # of collections, destroy any preexisting arrays (may be missized)
- if (ncollections != neighbor->ncollections) {
- ncollections = neighbor->ncollections;
- if (multilo != nullptr) {
- free_multi();
- memory->destroy(cutghostmulti);
- }
- }
-
- // delete any old user cutoffs if # of collections chanaged
- if (cutusermulti && ncollections != ncollections_cutoff) {
- if(me == 0) error->warning(FLERR, "cutoff/multi settings discarded, must be defined"
- " after customizing collections in neigh_modify");
- memory->destroy(cutusermulti);
- cutusermulti = nullptr;
- }
-
- if (multilo == nullptr) {
- allocate_multi(maxswap);
- memory->create(cutghostmulti,ncollections,3,"comm:cutghostmulti");
- }
- }
- if ((mode == Comm::SINGLE || mode == Comm::MULTIOLD) && multilo) {
- free_multi();
- memory->destroy(cutghostmulti);
- }
-
- // memory for multi/old-style communication
-
- if (mode == Comm::MULTIOLD && multioldlo == nullptr) {
- allocate_multiold(maxswap);
- memory->create(cutghostmultiold,atom->ntypes+1,3,"comm:cutghostmultiold");
- }
- if ((mode == Comm::SINGLE || mode == Comm::MULTI) && multioldlo) {
- free_multiold();
- memory->destroy(cutghostmultiold);
- }
-}
-
-/* ----------------------------------------------------------------------
- setup spatial-decomposition communication patterns
- function of neighbor cutoff(s) & cutghostuser & current box size
- single mode sets slab boundaries (slablo,slabhi) based on max cutoff
- multi mode sets collection-dependent slab boundaries (multilo,multihi)
- multi/old mode sets type-dependent slab boundaries (multioldlo,multioldhi)
-------------------------------------------------------------------------- */
-
-void CommBrick::setup()
-{
- // cutghost[] = max distance at which ghost atoms need to be acquired
- // for orthogonal:
- // cutghost is in box coords = neigh->cutghost in all 3 dims
- // for triclinic:
- // neigh->cutghost = distance between tilted planes in box coords
- // cutghost is in lamda coords = distance between those planes
- // for multi:
- // cutghostmulti = same as cutghost, only for each atom collection
- // for multi/old:
- // cutghostmultiold = same as cutghost, only for each atom type
-
- int i,j;
- int ntypes = atom->ntypes;
- double *prd,*sublo,*subhi;
-
- double cut = get_comm_cutoff();
- if ((cut == 0.0) && (me == 0))
- error->warning(FLERR,"Communication cutoff is 0.0. No ghost atoms "
- "will be generated. Atoms may get lost.");
-
- if (mode == Comm::MULTI) {
- double **cutcollectionsq = neighbor->cutcollectionsq;
-
- // build collection array for atom exchange
- neighbor->build_collection(0);
-
- // If using multi/reduce, communicate particles a distance equal
- // to the max cutoff with equally sized or smaller collections
- // If not, communicate the maximum cutoff of the entire collection
- for (i = 0; i < ncollections; i++) {
- if (cutusermulti) {
- cutghostmulti[i][0] = cutusermulti[i];
- cutghostmulti[i][1] = cutusermulti[i];
- cutghostmulti[i][2] = cutusermulti[i];
- } else {
- cutghostmulti[i][0] = 0.0;
- cutghostmulti[i][1] = 0.0;
- cutghostmulti[i][2] = 0.0;
- }
-
- for (j = 0; j < ncollections; j++){
- if (multi_reduce && (cutcollectionsq[j][j] > cutcollectionsq[i][i])) continue;
- cutghostmulti[i][0] = MAX(cutghostmulti[i][0],sqrt(cutcollectionsq[i][j]));
- cutghostmulti[i][1] = MAX(cutghostmulti[i][1],sqrt(cutcollectionsq[i][j]));
- cutghostmulti[i][2] = MAX(cutghostmulti[i][2],sqrt(cutcollectionsq[i][j]));
- }
- }
- }
-
- if (mode == Comm::MULTIOLD) {
- double *cuttype = neighbor->cuttype;
- for (i = 1; i <= ntypes; i++) {
- double tmp = 0.0;
- if (cutusermultiold) tmp = cutusermultiold[i];
- cutghostmultiold[i][0] = MAX(tmp,cuttype[i]);
- cutghostmultiold[i][1] = MAX(tmp,cuttype[i]);
- cutghostmultiold[i][2] = MAX(tmp,cuttype[i]);
- }
- }
-
- if (triclinic == 0) {
- prd = domain->prd;
- sublo = domain->sublo;
- subhi = domain->subhi;
- cutghost[0] = cutghost[1] = cutghost[2] = cut;
- } else {
- prd = domain->prd_lamda;
- sublo = domain->sublo_lamda;
- subhi = domain->subhi_lamda;
- double *h_inv = domain->h_inv;
- double length0,length1,length2;
- length0 = sqrt(h_inv[0]*h_inv[0] + h_inv[5]*h_inv[5] + h_inv[4]*h_inv[4]);
- cutghost[0] = cut * length0;
- length1 = sqrt(h_inv[1]*h_inv[1] + h_inv[3]*h_inv[3]);
- cutghost[1] = cut * length1;
- length2 = h_inv[2];
- cutghost[2] = cut * length2;
- if (mode == Comm::MULTI) {
- for (i = 0; i < ncollections; i++) {
- cutghostmulti[i][0] *= length0;
- cutghostmulti[i][1] *= length1;
- cutghostmulti[i][2] *= length2;
- }
- }
-
- if (mode == Comm::MULTIOLD) {
- for (i = 1; i <= ntypes; i++) {
- cutghostmultiold[i][0] *= length0;
- cutghostmultiold[i][1] *= length1;
- cutghostmultiold[i][2] *= length2;
- }
- }
- }
-
- // recvneed[idim][0/1] = # of procs away I recv atoms from, within cutghost
- // 0 = from left, 1 = from right
- // do not cross non-periodic boundaries, need[2] = 0 for 2d
- // sendneed[idim][0/1] = # of procs away I send atoms to
- // 0 = to left, 1 = to right
- // set equal to recvneed[idim][1/0] of neighbor proc
- // maxneed[idim] = max procs away any proc recvs atoms in either direction
- // layout = UNIFORM = uniform sized sub-domains:
- // maxneed is directly computable from sub-domain size
- // limit to procgrid-1 for non-PBC
- // recvneed = maxneed except for procs near non-PBC
- // sendneed = recvneed of neighbor on each side
- // layout = NONUNIFORM = non-uniform sized sub-domains:
- // compute recvneed via updown() which accounts for non-PBC
- // sendneed = recvneed of neighbor on each side
- // maxneed via Allreduce() of recvneed
-
- int *periodicity = domain->periodicity;
- int left,right;
-
- if (layout == Comm::LAYOUT_UNIFORM) {
- maxneed[0] = static_cast (cutghost[0] * procgrid[0] / prd[0]) + 1;
- maxneed[1] = static_cast (cutghost[1] * procgrid[1] / prd[1]) + 1;
- maxneed[2] = static_cast (cutghost[2] * procgrid[2] / prd[2]) + 1;
- if (domain->dimension == 2) maxneed[2] = 0;
- if (!periodicity[0]) maxneed[0] = MIN(maxneed[0],procgrid[0]-1);
- if (!periodicity[1]) maxneed[1] = MIN(maxneed[1],procgrid[1]-1);
- if (!periodicity[2]) maxneed[2] = MIN(maxneed[2],procgrid[2]-1);
-
- if (!periodicity[0]) {
- recvneed[0][0] = MIN(maxneed[0],myloc[0]);
- recvneed[0][1] = MIN(maxneed[0],procgrid[0]-myloc[0]-1);
- left = myloc[0] - 1;
- if (left < 0) left = procgrid[0] - 1;
- sendneed[0][0] = MIN(maxneed[0],procgrid[0]-left-1);
- right = myloc[0] + 1;
- if (right == procgrid[0]) right = 0;
- sendneed[0][1] = MIN(maxneed[0],right);
- } else recvneed[0][0] = recvneed[0][1] =
- sendneed[0][0] = sendneed[0][1] = maxneed[0];
-
- if (!periodicity[1]) {
- recvneed[1][0] = MIN(maxneed[1],myloc[1]);
- recvneed[1][1] = MIN(maxneed[1],procgrid[1]-myloc[1]-1);
- left = myloc[1] - 1;
- if (left < 0) left = procgrid[1] - 1;
- sendneed[1][0] = MIN(maxneed[1],procgrid[1]-left-1);
- right = myloc[1] + 1;
- if (right == procgrid[1]) right = 0;
- sendneed[1][1] = MIN(maxneed[1],right);
- } else recvneed[1][0] = recvneed[1][1] =
- sendneed[1][0] = sendneed[1][1] = maxneed[1];
-
- if (!periodicity[2]) {
- recvneed[2][0] = MIN(maxneed[2],myloc[2]);
- recvneed[2][1] = MIN(maxneed[2],procgrid[2]-myloc[2]-1);
- left = myloc[2] - 1;
- if (left < 0) left = procgrid[2] - 1;
- sendneed[2][0] = MIN(maxneed[2],procgrid[2]-left-1);
- right = myloc[2] + 1;
- if (right == procgrid[2]) right = 0;
- sendneed[2][1] = MIN(maxneed[2],right);
- } else recvneed[2][0] = recvneed[2][1] =
- sendneed[2][0] = sendneed[2][1] = maxneed[2];
-
- } else {
- recvneed[0][0] = updown(0,0,myloc[0],prd[0],periodicity[0],xsplit);
- recvneed[0][1] = updown(0,1,myloc[0],prd[0],periodicity[0],xsplit);
- left = myloc[0] - 1;
- if (left < 0) left = procgrid[0] - 1;
- sendneed[0][0] = updown(0,1,left,prd[0],periodicity[0],xsplit);
- right = myloc[0] + 1;
- if (right == procgrid[0]) right = 0;
- sendneed[0][1] = updown(0,0,right,prd[0],periodicity[0],xsplit);
-
- recvneed[1][0] = updown(1,0,myloc[1],prd[1],periodicity[1],ysplit);
- recvneed[1][1] = updown(1,1,myloc[1],prd[1],periodicity[1],ysplit);
- left = myloc[1] - 1;
- if (left < 0) left = procgrid[1] - 1;
- sendneed[1][0] = updown(1,1,left,prd[1],periodicity[1],ysplit);
- right = myloc[1] + 1;
- if (right == procgrid[1]) right = 0;
- sendneed[1][1] = updown(1,0,right,prd[1],periodicity[1],ysplit);
-
- if (domain->dimension == 3) {
- recvneed[2][0] = updown(2,0,myloc[2],prd[2],periodicity[2],zsplit);
- recvneed[2][1] = updown(2,1,myloc[2],prd[2],periodicity[2],zsplit);
- left = myloc[2] - 1;
- if (left < 0) left = procgrid[2] - 1;
- sendneed[2][0] = updown(2,1,left,prd[2],periodicity[2],zsplit);
- right = myloc[2] + 1;
- if (right == procgrid[2]) right = 0;
- sendneed[2][1] = updown(2,0,right,prd[2],periodicity[2],zsplit);
- } else recvneed[2][0] = recvneed[2][1] =
- sendneed[2][0] = sendneed[2][1] = 0;
-
- int all[6];
- MPI_Allreduce(&recvneed[0][0],all,6,MPI_INT,MPI_MAX,world);
- maxneed[0] = MAX(all[0],all[1]);
- maxneed[1] = MAX(all[2],all[3]);
- maxneed[2] = MAX(all[4],all[5]);
- }
-
- // allocate comm memory
-
- nswap = 2 * (maxneed[0]+maxneed[1]+maxneed[2]);
- if (nswap > maxswap) grow_swap(nswap);
-
- // setup parameters for each exchange:
- // sendproc = proc to send to at each swap
- // recvproc = proc to recv from at each swap
- // for mode SINGLE:
- // slablo/slabhi = boundaries for slab of atoms to send at each swap
- // use -BIG/midpt/BIG to ensure all atoms included even if round-off occurs
- // if round-off, atoms recvd across PBC can be < or > than subbox boundary
- // note that borders() only loops over subset of atoms during each swap
- // treat all as PBC here, non-PBC is handled in borders() via r/s need[][]
- // for mode MULTI:
- // multilo/multihi is same, with slablo/slabhi for each atom type
- // pbc_flag: 0 = nothing across a boundary, 1 = something across a boundary
- // pbc = -1/0/1 for PBC factor in each of 3/6 orthogonal/triclinic dirs
- // for triclinic, slablo/hi and pbc_border will be used in lamda (0-1) coords
- // 1st part of if statement is sending to the west/south/down
- // 2nd part of if statement is sending to the east/north/up
-
- int dim,ineed;
-
- int iswap = 0;
- for (dim = 0; dim < 3; dim++) {
- for (ineed = 0; ineed < 2*maxneed[dim]; ineed++) {
- pbc_flag[iswap] = 0;
- pbc[iswap][0] = pbc[iswap][1] = pbc[iswap][2] =
- pbc[iswap][3] = pbc[iswap][4] = pbc[iswap][5] = 0;
-
- if (ineed % 2 == 0) {
- sendproc[iswap] = procneigh[dim][0];
- recvproc[iswap] = procneigh[dim][1];
- if (mode == Comm::SINGLE) {
- if (ineed < 2) slablo[iswap] = -BIG;
- else slablo[iswap] = 0.5 * (sublo[dim] + subhi[dim]);
- slabhi[iswap] = sublo[dim] + cutghost[dim];
- } else if (mode == Comm::MULTI) {
- for (i = 0; i < ncollections; i++) {
- if (ineed < 2) multilo[iswap][i] = -BIG;
- else multilo[iswap][i] = 0.5 * (sublo[dim] + subhi[dim]);
- multihi[iswap][i] = sublo[dim] + cutghostmulti[i][dim];
- }
- } else {
- for (i = 1; i <= ntypes; i++) {
- if (ineed < 2) multioldlo[iswap][i] = -BIG;
- else multioldlo[iswap][i] = 0.5 * (sublo[dim] + subhi[dim]);
- multioldhi[iswap][i] = sublo[dim] + cutghostmultiold[i][dim];
- }
- }
- if (myloc[dim] == 0) {
- pbc_flag[iswap] = 1;
- pbc[iswap][dim] = 1;
- if (triclinic) {
- if (dim == 1) pbc[iswap][5] = 1;
- else if (dim == 2) pbc[iswap][4] = pbc[iswap][3] = 1;
- }
- }
-
- } else {
- sendproc[iswap] = procneigh[dim][1];
- recvproc[iswap] = procneigh[dim][0];
- if (mode == Comm::SINGLE) {
- slablo[iswap] = subhi[dim] - cutghost[dim];
- if (ineed < 2) slabhi[iswap] = BIG;
- else slabhi[iswap] = 0.5 * (sublo[dim] + subhi[dim]);
- } else if (mode == Comm::MULTI) {
- for (i = 0; i < ncollections; i++) {
- multilo[iswap][i] = subhi[dim] - cutghostmulti[i][dim];
- if (ineed < 2) multihi[iswap][i] = BIG;
- else multihi[iswap][i] = 0.5 * (sublo[dim] + subhi[dim]);
- }
- } else {
- for (i = 1; i <= ntypes; i++) {
- multioldlo[iswap][i] = subhi[dim] - cutghostmultiold[i][dim];
- if (ineed < 2) multioldhi[iswap][i] = BIG;
- else multioldhi[iswap][i] = 0.5 * (sublo[dim] + subhi[dim]);
- }
- }
- if (myloc[dim] == procgrid[dim]-1) {
- pbc_flag[iswap] = 1;
- pbc[iswap][dim] = -1;
- if (triclinic) {
- if (dim == 1) pbc[iswap][5] = -1;
- else if (dim == 2) pbc[iswap][4] = pbc[iswap][3] = -1;
- }
- }
- }
-
- iswap++;
- }
- }
-}
-
-/* ----------------------------------------------------------------------
- walk up/down the extent of nearby processors in dim and dir
- loc = myloc of proc to start at
- dir = 0/1 = walk to left/right
- do not cross non-periodic boundaries
- is not called for z dim in 2d
- return how many procs away are needed to encompass cutghost away from loc
-------------------------------------------------------------------------- */
-
-int CommBrick::updown(int dim, int dir, int loc, double prd, int periodicity, double *split)
-{
- int index,count;
- double frac,delta;
-
- if (dir == 0) {
- frac = cutghost[dim]/prd;
- index = loc - 1;
- delta = 0.0;
- count = 0;
- while (delta < frac) {
- if (index < 0) {
- if (!periodicity) break;
- index = procgrid[dim] - 1;
- }
- count++;
- delta += split[index+1] - split[index];
- index--;
- }
-
- } else {
- frac = cutghost[dim]/prd;
- index = loc + 1;
- delta = 0.0;
- count = 0;
- while (delta < frac) {
- if (index >= procgrid[dim]) {
- if (!periodicity) break;
- index = 0;
- }
- count++;
- delta += split[index+1] - split[index];
- index++;
- }
- }
-
- return count;
-}
-
-/* ----------------------------------------------------------------------
- forward communication of atom coords every timestep
- other per-atom attributes may also be sent via pack/unpack routines
-------------------------------------------------------------------------- */
-
-void CommBrick::forward_comm(int /*dummy*/)
-{
- int n;
- MPI_Request request;
- AtomVec *avec = atom->avec;
- double **x = atom->x;
- double *buf;
-
- // exchange data with another proc
- // if other proc is self, just copy
- // if comm_x_only set, exchange or copy directly to x, don't unpack
-
- for (int iswap = 0; iswap < nswap; iswap++) {
- if (sendproc[iswap] != me) {
- if (comm_x_only) {
- if (size_forward_recv[iswap]) {
- buf = x[firstrecv[iswap]];
- MPI_Irecv(buf,size_forward_recv[iswap],MPI_DOUBLE,recvproc[iswap],0,world,&request);
- }
- n = avec->pack_comm(sendnum[iswap],sendlist[iswap],buf_send,pbc_flag[iswap],pbc[iswap]);
- if (n) MPI_Send(buf_send,n,MPI_DOUBLE,sendproc[iswap],0,world);
- if (size_forward_recv[iswap]) MPI_Wait(&request,MPI_STATUS_IGNORE);
- } else if (ghost_velocity) {
- if (size_forward_recv[iswap])
- MPI_Irecv(buf_recv,size_forward_recv[iswap],MPI_DOUBLE,recvproc[iswap],0,world,&request);
- n = avec->pack_comm_vel(sendnum[iswap],sendlist[iswap],buf_send,pbc_flag[iswap],pbc[iswap]);
- if (n) MPI_Send(buf_send,n,MPI_DOUBLE,sendproc[iswap],0,world);
- if (size_forward_recv[iswap]) MPI_Wait(&request,MPI_STATUS_IGNORE);
- avec->unpack_comm_vel(recvnum[iswap],firstrecv[iswap],buf_recv);
- } else {
- if (size_forward_recv[iswap])
- MPI_Irecv(buf_recv,size_forward_recv[iswap],MPI_DOUBLE,
- recvproc[iswap],0,world,&request);
- n = avec->pack_comm(sendnum[iswap],sendlist[iswap],buf_send,pbc_flag[iswap],pbc[iswap]);
- if (n) MPI_Send(buf_send,n,MPI_DOUBLE,sendproc[iswap],0,world);
- if (size_forward_recv[iswap]) MPI_Wait(&request,MPI_STATUS_IGNORE);
- avec->unpack_comm(recvnum[iswap],firstrecv[iswap],buf_recv);
- }
-
- } else {
- if (comm_x_only) {
- if (sendnum[iswap])
- avec->pack_comm(sendnum[iswap],sendlist[iswap],
- x[firstrecv[iswap]],pbc_flag[iswap],pbc[iswap]);
- } else if (ghost_velocity) {
- avec->pack_comm_vel(sendnum[iswap],sendlist[iswap],buf_send,pbc_flag[iswap],pbc[iswap]);
- avec->unpack_comm_vel(recvnum[iswap],firstrecv[iswap],buf_send);
- } else {
- avec->pack_comm(sendnum[iswap],sendlist[iswap],buf_send,pbc_flag[iswap],pbc[iswap]);
- avec->unpack_comm(recvnum[iswap],firstrecv[iswap],buf_send);
- }
- }
- }
-}
-
-/* ----------------------------------------------------------------------
- reverse communication of forces on atoms every timestep
- other per-atom attributes may also be sent via pack/unpack routines
-------------------------------------------------------------------------- */
-
-void CommBrick::reverse_comm()
-{
- int n;
- MPI_Request request;
- AtomVec *avec = atom->avec;
- double **f = atom->f;
- double *buf;
-
- // exchange data with another proc
- // if other proc is self, just copy
- // if comm_f_only set, exchange or copy directly from f, don't pack
-
- for (int iswap = nswap-1; iswap >= 0; iswap--) {
- if (sendproc[iswap] != me) {
- if (comm_f_only) {
- if (size_reverse_recv[iswap])
- MPI_Irecv(buf_recv,size_reverse_recv[iswap],MPI_DOUBLE,sendproc[iswap],0,world,&request);
- if (size_reverse_send[iswap]) {
- buf = f[firstrecv[iswap]];
- MPI_Send(buf,size_reverse_send[iswap],MPI_DOUBLE,recvproc[iswap],0,world);
- }
- if (size_reverse_recv[iswap]) MPI_Wait(&request,MPI_STATUS_IGNORE);
- } else {
- if (size_reverse_recv[iswap])
- MPI_Irecv(buf_recv,size_reverse_recv[iswap],MPI_DOUBLE,sendproc[iswap],0,world,&request);
- n = avec->pack_reverse(recvnum[iswap],firstrecv[iswap],buf_send);
- if (n) MPI_Send(buf_send,n,MPI_DOUBLE,recvproc[iswap],0,world);
- if (size_reverse_recv[iswap]) MPI_Wait(&request,MPI_STATUS_IGNORE);
- }
- avec->unpack_reverse(sendnum[iswap],sendlist[iswap],buf_recv);
-
- } else {
- if (comm_f_only) {
- if (sendnum[iswap])
- avec->unpack_reverse(sendnum[iswap],sendlist[iswap],f[firstrecv[iswap]]);
- } else {
- avec->pack_reverse(recvnum[iswap],firstrecv[iswap],buf_send);
- avec->unpack_reverse(sendnum[iswap],sendlist[iswap],buf_send);
- }
- }
- }
-}
-
-/* ----------------------------------------------------------------------
- exchange: move atoms to correct processors
- atoms exchanged with all 6 stencil neighbors
- send out atoms that have left my box, receive ones entering my box
- atoms will be lost if not inside a stencil proc's box
- can happen if atom moves outside of non-periodic boundary
- or if atom moves more than one proc away
- this routine called before every reneighboring
- for triclinic, atoms must be in lamda coords (0-1) before exchange is called
-------------------------------------------------------------------------- */
-
-void CommBrick::exchange()
-{
- int i,m,nsend,nrecv,nrecv1,nrecv2,nlocal;
- double lo,hi,value;
- double **x;
- double *sublo,*subhi;
- MPI_Request request;
- AtomVec *avec = atom->avec;
-
- // clear global->local map for owned and ghost atoms
- // b/c atoms migrate to new procs in exchange() and
- // new ghosts are created in borders()
- // map_set() is done at end of borders()
- // clear ghost count and any ghost bonus data internal to AtomVec
-
- if (map_style != Atom::MAP_NONE) atom->map_clear();
- atom->nghost = 0;
- atom->avec->clear_bonus();
-
- // ensure send buf has extra space for a single atom
- // only need to reset if a fix can dynamically add to size of single atom
-
- if (maxexchange_fix_dynamic) {
- int bufextra_old = bufextra;
- init_exchange();
- if (bufextra > bufextra_old) grow_send(maxsend+bufextra,2);
- }
-
- // subbox bounds for orthogonal or triclinic
-
- if (triclinic == 0) {
- sublo = domain->sublo;
- subhi = domain->subhi;
- } else {
- sublo = domain->sublo_lamda;
- subhi = domain->subhi_lamda;
- }
-
- // loop over dimensions
-
- int dimension = domain->dimension;
-
- for (int dim = 0; dim < dimension; dim++) {
-
- // fill buffer with atoms leaving my box, using < and >=
- // when atom is deleted, fill it in with last atom
-
- x = atom->x;
- lo = sublo[dim];
- hi = subhi[dim];
- nlocal = atom->nlocal;
- i = nsend = 0;
-
- while (i < nlocal) {
- if (x[i][dim] < lo || x[i][dim] >= hi) {
- if (nsend > maxsend) grow_send(nsend,1);
- nsend += avec->pack_exchange(i,&buf_send[nsend]);
- avec->copy(nlocal-1,i,1);
- nlocal--;
- } else i++;
- }
- atom->nlocal = nlocal;
-
- // send/recv atoms in both directions
- // send size of message first so receiver can realloc buf_recv if needed
- // if 1 proc in dimension, no send/recv
- // set nrecv = 0 so buf_send atoms will be lost
- // if 2 procs in dimension, single send/recv
- // if more than 2 procs in dimension, send/recv to both neighbors
-
- if (procgrid[dim] == 1) nrecv = 0;
- else {
- MPI_Sendrecv(&nsend,1,MPI_INT,procneigh[dim][0],0,
- &nrecv1,1,MPI_INT,procneigh[dim][1],0,world,MPI_STATUS_IGNORE);
- nrecv = nrecv1;
- if (procgrid[dim] > 2) {
- MPI_Sendrecv(&nsend,1,MPI_INT,procneigh[dim][1],0,
- &nrecv2,1,MPI_INT,procneigh[dim][0],0,world,MPI_STATUS_IGNORE);
- nrecv += nrecv2;
- }
- if (nrecv > maxrecv) grow_recv(nrecv);
-
- MPI_Irecv(buf_recv,nrecv1,MPI_DOUBLE,procneigh[dim][1],0,world,&request);
- MPI_Send(buf_send,nsend,MPI_DOUBLE,procneigh[dim][0],0,world);
- MPI_Wait(&request,MPI_STATUS_IGNORE);
-
- if (procgrid[dim] > 2) {
- MPI_Irecv(&buf_recv[nrecv1],nrecv2,MPI_DOUBLE,procneigh[dim][0],0,world,&request);
- MPI_Send(buf_send,nsend,MPI_DOUBLE,procneigh[dim][1],0,world);
- MPI_Wait(&request,MPI_STATUS_IGNORE);
- }
- }
-
- // check incoming atoms to see if they are in my box
- // if so, add to my list
- // box check is only for this dimension,
- // atom may be passed to another proc in later dims
-
- m = 0;
- while (m < nrecv) {
- value = buf_recv[m+dim+1];
- if (value >= lo && value < hi) m += avec->unpack_exchange(&buf_recv[m]);
- else m += static_cast (buf_recv[m]);
- }
- }
-
- if (atom->firstgroupname) atom->first_reorder();
-}
-
-/* ----------------------------------------------------------------------
- borders: list nearby atoms to send to neighboring procs at every timestep
- one list is created for every swap that will be made
- as list is made, actually do swaps
- this does equivalent of a forward_comm(), so don't need to explicitly
- call forward_comm() on reneighboring timestep
- this routine is called before every reneighboring
- for triclinic, atoms must be in lamda coords (0-1) before borders is called
-------------------------------------------------------------------------- */
-
-void CommBrick::borders()
-{
- int i,n,itype,icollection,iswap,dim,ineed,twoneed;
- int nsend,nrecv,sendflag,nfirst,nlast,ngroup,nprior;
- double lo,hi;
- int *type;
- int *collection;
- double **x;
- double *buf,*mlo,*mhi;
- MPI_Request request;
- AtomVec *avec = atom->avec;
-
- // After exchanging/sorting, need to reconstruct collection array for border communication
- if (mode == Comm::MULTI) neighbor->build_collection(0);
-
- // do swaps over all 3 dimensions
-
- iswap = 0;
- smax = rmax = 0;
-
- for (dim = 0; dim < 3; dim++) {
- nlast = 0;
- twoneed = 2*maxneed[dim];
- for (ineed = 0; ineed < twoneed; ineed++) {
-
- // find atoms within slab boundaries lo/hi using <= and >=
- // check atoms between nfirst and nlast
- // for first swaps in a dim, check owned and ghost
- // for later swaps in a dim, only check newly arrived ghosts
- // store sent atom indices in sendlist for use in future timesteps
-
- x = atom->x;
- if (mode == Comm::SINGLE) {
- lo = slablo[iswap];
- hi = slabhi[iswap];
- } else if (mode == Comm::MULTI) {
- collection = neighbor->collection;
- mlo = multilo[iswap];
- mhi = multihi[iswap];
- } else {
- type = atom->type;
- mlo = multioldlo[iswap];
- mhi = multioldhi[iswap];
- }
- if (ineed % 2 == 0) {
- nfirst = nlast;
- nlast = atom->nlocal + atom->nghost;
- }
-
- nsend = 0;
-
- // sendflag = 0 if I do not send on this swap
- // sendneed test indicates receiver no longer requires data
- // e.g. due to non-PBC or non-uniform sub-domains
-
- if (ineed/2 >= sendneed[dim][ineed % 2]) sendflag = 0;
- else sendflag = 1;
-
- // find send atoms according to SINGLE vs MULTI
- // all atoms eligible versus only atoms in bordergroup
- // can only limit loop to bordergroup for first sends (ineed < 2)
- // on these sends, break loop in two: owned (in group) and ghost
-
- if (sendflag) {
- if (!bordergroup || ineed >= 2) {
- if (mode == Comm::SINGLE) {
- for (i = nfirst; i < nlast; i++)
- if (x[i][dim] >= lo && x[i][dim] <= hi) {
- if (nsend == maxsendlist[iswap]) grow_list(iswap,nsend);
- sendlist[iswap][nsend++] = i;
- }
- } else if (mode == Comm::MULTI) {
- for (i = nfirst; i < nlast; i++) {
- icollection = collection[i];
- if (x[i][dim] >= mlo[icollection] && x[i][dim] <= mhi[icollection]) {
- if (nsend == maxsendlist[iswap]) grow_list(iswap,nsend);
- sendlist[iswap][nsend++] = i;
- }
- }
- } else {
- for (i = nfirst; i < nlast; i++) {
- itype = type[i];
- if (x[i][dim] >= mlo[itype] && x[i][dim] <= mhi[itype]) {
- if (nsend == maxsendlist[iswap]) grow_list(iswap,nsend);
- sendlist[iswap][nsend++] = i;
- }
- }
- }
-
- } else {
- if (mode == Comm::SINGLE) {
- ngroup = atom->nfirst;
- for (i = 0; i < ngroup; i++)
- if (x[i][dim] >= lo && x[i][dim] <= hi) {
- if (nsend == maxsendlist[iswap]) grow_list(iswap,nsend);
- sendlist[iswap][nsend++] = i;
- }
- for (i = atom->nlocal; i < nlast; i++)
- if (x[i][dim] >= lo && x[i][dim] <= hi) {
- if (nsend == maxsendlist[iswap]) grow_list(iswap,nsend);
- sendlist[iswap][nsend++] = i;
- }
- } else if (mode == Comm::MULTI) {
- ngroup = atom->nfirst;
- for (i = 0; i < ngroup; i++) {
- icollection = collection[i];
- if (x[i][dim] >= mlo[icollection] && x[i][dim] <= mhi[icollection]) {
- if (nsend == maxsendlist[iswap]) grow_list(iswap,nsend);
- sendlist[iswap][nsend++] = i;
- }
- }
- for (i = atom->nlocal; i < nlast; i++) {
- icollection = collection[i];
- if (x[i][dim] >= mlo[icollection] && x[i][dim] <= mhi[icollection]) {
- if (nsend == maxsendlist[iswap]) grow_list(iswap,nsend);
- sendlist[iswap][nsend++] = i;
- }
- }
- } else {
- ngroup = atom->nfirst;
- for (i = 0; i < ngroup; i++) {
- itype = type[i];
- if (x[i][dim] >= mlo[itype] && x[i][dim] <= mhi[itype]) {
- if (nsend == maxsendlist[iswap]) grow_list(iswap,nsend);
- sendlist[iswap][nsend++] = i;
- }
- }
- for (i = atom->nlocal; i < nlast; i++) {
- itype = type[i];
- if (x[i][dim] >= mlo[itype] && x[i][dim] <= mhi[itype]) {
- if (nsend == maxsendlist[iswap]) grow_list(iswap,nsend);
- sendlist[iswap][nsend++] = i;
- }
- }
- }
- }
- }
-
- // pack up list of border atoms
-
- if (nsend*size_border > maxsend) grow_send(nsend*size_border,0);
- if (ghost_velocity)
- n = avec->pack_border_vel(nsend,sendlist[iswap],buf_send,pbc_flag[iswap],pbc[iswap]);
- else
- n = avec->pack_border(nsend,sendlist[iswap],buf_send,pbc_flag[iswap],pbc[iswap]);
-
- // swap atoms with other proc
- // no MPI calls except SendRecv if nsend/nrecv = 0
- // put incoming ghosts at end of my atom arrays
- // if swapping with self, simply copy, no messages
-
- if (sendproc[iswap] != me) {
- MPI_Sendrecv(&nsend,1,MPI_INT,sendproc[iswap],0,
- &nrecv,1,MPI_INT,recvproc[iswap],0,world,MPI_STATUS_IGNORE);
- if (nrecv*size_border > maxrecv) grow_recv(nrecv*size_border);
- if (nrecv) MPI_Irecv(buf_recv,nrecv*size_border,MPI_DOUBLE,
- recvproc[iswap],0,world,&request);
- if (n) MPI_Send(buf_send,n,MPI_DOUBLE,sendproc[iswap],0,world);
- if (nrecv) MPI_Wait(&request,MPI_STATUS_IGNORE);
- buf = buf_recv;
- } else {
- nrecv = nsend;
- buf = buf_send;
- }
-
- // unpack buffer
-
- if (ghost_velocity)
- avec->unpack_border_vel(nrecv,atom->nlocal+atom->nghost,buf);
- else
- avec->unpack_border(nrecv,atom->nlocal+atom->nghost,buf);
-
- // set all pointers & counters
-
- smax = MAX(smax,nsend);
- rmax = MAX(rmax,nrecv);
- sendnum[iswap] = nsend;
- recvnum[iswap] = nrecv;
- size_forward_recv[iswap] = nrecv*size_forward;
- size_reverse_send[iswap] = nrecv*size_reverse;
- size_reverse_recv[iswap] = nsend*size_reverse;
- firstrecv[iswap] = atom->nlocal + atom->nghost;
- nprior = atom->nlocal + atom->nghost;
- atom->nghost += nrecv;
- if (neighbor->style == Neighbor::MULTI) neighbor->build_collection(nprior);
-
- iswap++;
- }
- }
-
- // For molecular systems we lose some bits for local atom indices due
- // to encoding of special pairs in neighbor lists. Check for overflows.
-
- if ((atom->molecular != Atom::ATOMIC)
- && ((atom->nlocal + atom->nghost) > NEIGHMASK))
- error->one(FLERR,"Per-processor number of atoms is too large for "
- "molecular neighbor lists");
-
- // ensure send/recv buffers are long enough for all forward & reverse comm
-
- int max = MAX(maxforward*smax,maxreverse*rmax);
- if (max > maxsend) grow_send(max,0);
- max = MAX(maxforward*rmax,maxreverse*smax);
- if (max > maxrecv) grow_recv(max);
-
- // reset global->local map
-
- if (map_style != Atom::MAP_NONE) atom->map_set();
-}
-
-/* ----------------------------------------------------------------------
- forward communication invoked by a Pair
- nsize used only to set recv buffer limit
-------------------------------------------------------------------------- */
-
-void CommBrick::forward_comm(Pair *pair)
-{
- int iswap,n;
- double *buf;
- MPI_Request request;
-
- int nsize = pair->comm_forward;
-
- for (iswap = 0; iswap < nswap; iswap++) {
-
- // pack buffer
-
- n = pair->pack_forward_comm(sendnum[iswap],sendlist[iswap],buf_send,pbc_flag[iswap],pbc[iswap]);
-
- // exchange with another proc
- // if self, set recv buffer to send buffer
-
- if (sendproc[iswap] != me) {
- if (recvnum[iswap])
- MPI_Irecv(buf_recv,nsize*recvnum[iswap],MPI_DOUBLE,recvproc[iswap],0,world,&request);
- if (sendnum[iswap])
- MPI_Send(buf_send,n,MPI_DOUBLE,sendproc[iswap],0,world);
- if (recvnum[iswap]) MPI_Wait(&request,MPI_STATUS_IGNORE);
- buf = buf_recv;
- } else buf = buf_send;
-
- // unpack buffer
-
- pair->unpack_forward_comm(recvnum[iswap],firstrecv[iswap],buf);
- }
-}
-
-/* ----------------------------------------------------------------------
- reverse communication invoked by a Pair
- nsize used only to set recv buffer limit
-------------------------------------------------------------------------- */
-
-void CommBrick::reverse_comm(Pair *pair)
-{
- int iswap,n;
- double *buf;
- MPI_Request request;
-
- int nsize = MAX(pair->comm_reverse,pair->comm_reverse_off);
-
- for (iswap = nswap-1; iswap >= 0; iswap--) {
-
- // pack buffer
-
- n = pair->pack_reverse_comm(recvnum[iswap],firstrecv[iswap],buf_send);
-
- // exchange with another proc
- // if self, set recv buffer to send buffer
-
- if (sendproc[iswap] != me) {
- if (sendnum[iswap])
- MPI_Irecv(buf_recv,nsize*sendnum[iswap],MPI_DOUBLE,sendproc[iswap],0,world,&request);
- if (recvnum[iswap])
- MPI_Send(buf_send,n,MPI_DOUBLE,recvproc[iswap],0,world);
- if (sendnum[iswap]) MPI_Wait(&request,MPI_STATUS_IGNORE);
- buf = buf_recv;
- } else buf = buf_send;
-
- // unpack buffer
-
- pair->unpack_reverse_comm(sendnum[iswap],sendlist[iswap],buf);
- }
-}
-
-void CommBrick::forward_comm(PairE3GNNParallel *pair)
-{
- int iswap,n;
- MPI_Request request;
-
- const bool comm_preprocess_done = pair->is_comm_preprocess_done();
- const int nsize = pair->get_x_dim();
- float *buf_send_, *buf_recv_;
- if(pair->use_cuda_mpi_()) {
- DeviceBuffManager::getInstance().get_buffer(maxsend+bufextra, maxrecv,buf_send_, buf_recv_);
- } else {
- buf_send_ = reinterpret_cast(buf_send);
- buf_recv_ = reinterpret_cast(buf_recv);
- }
- if(!comm_preprocess_done) {
- pair->notify_proc_ids(sendproc, recvproc);
- }
- if (nswap > 6) error->all(FLERR,"PairE3GNNParallel: Cell size is too small. Please use a single GPU or make a supercell");
-
- for (iswap = 0; iswap < nswap; iswap++) {
- if(sendproc[iswap] == me) continue;
-
- if(!comm_preprocess_done) {
- pair->pack_forward_init(sendnum[iswap], sendlist[iswap], iswap);
- pair->unpack_forward_init(recvnum[iswap], firstrecv[iswap], iswap);
- } else {
- n = pair->pack_forward_comm_gnn(buf_send_, iswap);
-
- if (recvnum[iswap])
- MPI_Irecv(buf_recv_,nsize*recvnum[iswap],MPI_FLOAT,recvproc[iswap],0,world,&request);
- if (sendnum[iswap])
- MPI_Send(buf_send_,n,MPI_FLOAT,sendproc[iswap],0,world);
- if (recvnum[iswap]) MPI_Wait(&request,MPI_STATUS_IGNORE);
-
- pair->unpack_forward_comm_gnn(buf_recv_, iswap);
- }
- }
-}
-
-void CommBrick::reverse_comm(PairE3GNNParallel *pair)
-{
- int iswap,n;
- MPI_Request request;
-
- const bool comm_preprocess_done = pair->is_comm_preprocess_done();
- int nsize = pair->get_x_dim();
- float *buf_send_, *buf_recv_;
- if(pair->use_cuda_mpi_()) {
- DeviceBuffManager::getInstance().get_buffer(maxsend+bufextra, maxrecv,buf_send_, buf_recv_);
- } else {
- buf_send_ = reinterpret_cast(buf_send);
- buf_recv_ = reinterpret_cast(buf_recv);
- }
-
- for (iswap = nswap-1; iswap >= 0; iswap--) {
- if(sendproc[iswap] == me) continue;
- n = pair->pack_reverse_comm_gnn(buf_send_, iswap);
-
- if (sendnum[iswap])
- MPI_Irecv(buf_recv_,nsize*sendnum[iswap],MPI_FLOAT,sendproc[iswap],0,world,&request);
- if (recvnum[iswap])
- MPI_Send(buf_send_,n,MPI_FLOAT,recvproc[iswap],0,world);
- if (sendnum[iswap]) MPI_Wait(&request,MPI_STATUS_IGNORE);
-
- pair->unpack_reverse_comm_gnn(buf_recv_, iswap);
- }
-}
-/* ----------------------------------------------------------------------
- forward communication invoked by a Bond
- nsize used only to set recv buffer limit
-------------------------------------------------------------------------- */
-
-void CommBrick::forward_comm(Bond *bond)
-{
- int iswap,n;
- double *buf;
- MPI_Request request;
-
- int nsize = bond->comm_forward;
-
- for (iswap = 0; iswap < nswap; iswap++) {
-
- // pack buffer
-
- n = bond->pack_forward_comm(sendnum[iswap],sendlist[iswap],buf_send,pbc_flag[iswap],pbc[iswap]);
-
- // exchange with another proc
- // if self, set recv buffer to send buffer
-
- if (sendproc[iswap] != me) {
- if (recvnum[iswap])
- MPI_Irecv(buf_recv,nsize*recvnum[iswap],MPI_DOUBLE,recvproc[iswap],0,world,&request);
- if (sendnum[iswap])
- MPI_Send(buf_send,n,MPI_DOUBLE,sendproc[iswap],0,world);
- if (recvnum[iswap]) MPI_Wait(&request,MPI_STATUS_IGNORE);
- buf = buf_recv;
- } else buf = buf_send;
-
- // unpack buffer
-
- bond->unpack_forward_comm(recvnum[iswap],firstrecv[iswap],buf);
- }
-}
-
-/* ----------------------------------------------------------------------
- reverse communication invoked by a Bond
- nsize used only to set recv buffer limit
-------------------------------------------------------------------------- */
-
-void CommBrick::reverse_comm(Bond *bond)
-{
- int iswap,n;
- double *buf;
- MPI_Request request;
-
- int nsize = MAX(bond->comm_reverse,bond->comm_reverse_off);
-
- for (iswap = nswap-1; iswap >= 0; iswap--) {
-
- // pack buffer
-
- n = bond->pack_reverse_comm(recvnum[iswap],firstrecv[iswap],buf_send);
-
- // exchange with another proc
- // if self, set recv buffer to send buffer
-
- if (sendproc[iswap] != me) {
- if (sendnum[iswap])
- MPI_Irecv(buf_recv,nsize*sendnum[iswap],MPI_DOUBLE,sendproc[iswap],0,world,&request);
- if (recvnum[iswap])
- MPI_Send(buf_send,n,MPI_DOUBLE,recvproc[iswap],0,world);
- if (sendnum[iswap]) MPI_Wait(&request,MPI_STATUS_IGNORE);
- buf = buf_recv;
- } else buf = buf_send;
-
- // unpack buffer
-
- bond->unpack_reverse_comm(sendnum[iswap],sendlist[iswap],buf);
- }
-}
-
-/* ----------------------------------------------------------------------
- forward communication invoked by a Fix
- size/nsize used only to set recv buffer limit
- size = 0 (default) -> use comm_forward from Fix
- size > 0 -> Fix passes max size per atom
- the latter is only useful if Fix does several comm modes,
- some are smaller than max stored in its comm_forward
-------------------------------------------------------------------------- */
-
-void CommBrick::forward_comm(Fix *fix, int size)
-{
- int iswap,n,nsize;
- double *buf;
- MPI_Request request;
-
- if (size) nsize = size;
- else nsize = fix->comm_forward;
-
- for (iswap = 0; iswap < nswap; iswap++) {
-
- // pack buffer
-
- n = fix->pack_forward_comm(sendnum[iswap],sendlist[iswap],buf_send,pbc_flag[iswap],pbc[iswap]);
-
- // exchange with another proc
- // if self, set recv buffer to send buffer
-
- if (sendproc[iswap] != me) {
- if (recvnum[iswap])
- MPI_Irecv(buf_recv,nsize*recvnum[iswap],MPI_DOUBLE,recvproc[iswap],0,world,&request);
- if (sendnum[iswap])
- MPI_Send(buf_send,n,MPI_DOUBLE,sendproc[iswap],0,world);
- if (recvnum[iswap]) MPI_Wait(&request,MPI_STATUS_IGNORE);
- buf = buf_recv;
- } else buf = buf_send;
-
- // unpack buffer
-
- fix->unpack_forward_comm(recvnum[iswap],firstrecv[iswap],buf);
- }
-}
-
-/* ----------------------------------------------------------------------
- reverse communication invoked by a Fix
- size/nsize used only to set recv buffer limit
- size = 0 (default) -> use comm_forward from Fix
- size > 0 -> Fix passes max size per atom
- the latter is only useful if Fix does several comm modes,
- some are smaller than max stored in its comm_forward
-------------------------------------------------------------------------- */
-
-void CommBrick::reverse_comm(Fix *fix, int size)
-{
- int iswap,n,nsize;
- double *buf;
- MPI_Request request;
-
- if (size) nsize = size;
- else nsize = fix->comm_reverse;
-
- for (iswap = nswap-1; iswap >= 0; iswap--) {
-
- // pack buffer
-
- n = fix->pack_reverse_comm(recvnum[iswap],firstrecv[iswap],buf_send);
-
- // exchange with another proc
- // if self, set recv buffer to send buffer
-
- if (sendproc[iswap] != me) {
- if (sendnum[iswap])
- MPI_Irecv(buf_recv,nsize*sendnum[iswap],MPI_DOUBLE,sendproc[iswap],0,world,&request);
- if (recvnum[iswap])
- MPI_Send(buf_send,n,MPI_DOUBLE,recvproc[iswap],0,world);
- if (sendnum[iswap]) MPI_Wait(&request,MPI_STATUS_IGNORE);
- buf = buf_recv;
- } else buf = buf_send;
-
- // unpack buffer
-
- fix->unpack_reverse_comm(sendnum[iswap],sendlist[iswap],buf);
- }
-}
-
-/* ----------------------------------------------------------------------
- reverse communication invoked by a Fix with variable size data
- query fix for pack size to ensure buf_send is big enough
- handshake sizes before each Irecv/Send to ensure buf_recv is big enough
-------------------------------------------------------------------------- */
-
-void CommBrick::reverse_comm_variable(Fix *fix)
-{
- int iswap,nsend,nrecv;
- double *buf;
- MPI_Request request;
-
- for (iswap = nswap-1; iswap >= 0; iswap--) {
-
- // pack buffer
-
- nsend = fix->pack_reverse_comm_size(recvnum[iswap],firstrecv[iswap]);
- if (nsend > maxsend) grow_send(nsend,0);
- nsend = fix->pack_reverse_comm(recvnum[iswap],firstrecv[iswap],buf_send);
-
- // exchange with another proc
- // if self, set recv buffer to send buffer
-
- if (sendproc[iswap] != me) {
- MPI_Sendrecv(&nsend,1,MPI_INT,recvproc[iswap],0,
- &nrecv,1,MPI_INT,sendproc[iswap],0,world,MPI_STATUS_IGNORE);
-
- if (sendnum[iswap]) {
- if (nrecv > maxrecv) grow_recv(nrecv);
- MPI_Irecv(buf_recv,maxrecv,MPI_DOUBLE,sendproc[iswap],0,world,&request);
- }
- if (recvnum[iswap])
- MPI_Send(buf_send,nsend,MPI_DOUBLE,recvproc[iswap],0,world);
- if (sendnum[iswap]) MPI_Wait(&request,MPI_STATUS_IGNORE);
- buf = buf_recv;
- } else buf = buf_send;
-
- // unpack buffer
-
- fix->unpack_reverse_comm(sendnum[iswap],sendlist[iswap],buf);
- }
-}
-
-/* ----------------------------------------------------------------------
- forward communication invoked by a Compute
- nsize used only to set recv buffer limit
-------------------------------------------------------------------------- */
-
-void CommBrick::forward_comm(Compute *compute)
-{
- int iswap,n;
- double *buf;
- MPI_Request request;
-
- int nsize = compute->comm_forward;
-
- for (iswap = 0; iswap < nswap; iswap++) {
-
- // pack buffer
-
- n = compute->pack_forward_comm(sendnum[iswap],sendlist[iswap],
- buf_send,pbc_flag[iswap],pbc[iswap]);
-
- // exchange with another proc
- // if self, set recv buffer to send buffer
-
- if (sendproc[iswap] != me) {
- if (recvnum[iswap])
- MPI_Irecv(buf_recv,nsize*recvnum[iswap],MPI_DOUBLE,recvproc[iswap],0,world,&request);
- if (sendnum[iswap])
- MPI_Send(buf_send,n,MPI_DOUBLE,sendproc[iswap],0,world);
- if (recvnum[iswap]) MPI_Wait(&request,MPI_STATUS_IGNORE);
- buf = buf_recv;
- } else buf = buf_send;
-
- // unpack buffer
-
- compute->unpack_forward_comm(recvnum[iswap],firstrecv[iswap],buf);
- }
-}
-
-/* ----------------------------------------------------------------------
- reverse communication invoked by a Compute
- nsize used only to set recv buffer limit
-------------------------------------------------------------------------- */
-
-void CommBrick::reverse_comm(Compute *compute)
-{
- int iswap,n;
- double *buf;
- MPI_Request request;
-
- int nsize = compute->comm_reverse;
-
- for (iswap = nswap-1; iswap >= 0; iswap--) {
-
- // pack buffer
-
- n = compute->pack_reverse_comm(recvnum[iswap],firstrecv[iswap],buf_send);
-
- // exchange with another proc
- // if self, set recv buffer to send buffer
-
- if (sendproc[iswap] != me) {
- if (sendnum[iswap])
- MPI_Irecv(buf_recv,nsize*sendnum[iswap],MPI_DOUBLE,sendproc[iswap],0,world,&request);
- if (recvnum[iswap])
- MPI_Send(buf_send,n,MPI_DOUBLE,recvproc[iswap],0,world);
- if (sendnum[iswap]) MPI_Wait(&request,MPI_STATUS_IGNORE);
- buf = buf_recv;
- } else buf = buf_send;
-
- // unpack buffer
-
- compute->unpack_reverse_comm(sendnum[iswap],sendlist[iswap],buf);
- }
-}
-
-/* ----------------------------------------------------------------------
- forward communication invoked by a Dump
- nsize used only to set recv buffer limit
-------------------------------------------------------------------------- */
-
-void CommBrick::forward_comm(Dump *dump)
-{
- int iswap,n;
- double *buf;
- MPI_Request request;
-
- int nsize = dump->comm_forward;
-
- for (iswap = 0; iswap < nswap; iswap++) {
-
- // pack buffer
-
- n = dump->pack_forward_comm(sendnum[iswap],sendlist[iswap],
- buf_send,pbc_flag[iswap],pbc[iswap]);
-
- // exchange with another proc
- // if self, set recv buffer to send buffer
-
- if (sendproc[iswap] != me) {
- if (recvnum[iswap])
- MPI_Irecv(buf_recv,nsize*recvnum[iswap],MPI_DOUBLE,recvproc[iswap],0,world,&request);
- if (sendnum[iswap])
- MPI_Send(buf_send,n,MPI_DOUBLE,sendproc[iswap],0,world);
- if (recvnum[iswap]) MPI_Wait(&request,MPI_STATUS_IGNORE);
- buf = buf_recv;
- } else buf = buf_send;
-
- // unpack buffer
-
- dump->unpack_forward_comm(recvnum[iswap],firstrecv[iswap],buf);
- }
-}
-
-/* ----------------------------------------------------------------------
- reverse communication invoked by a Dump
- nsize used only to set recv buffer limit
-------------------------------------------------------------------------- */
-
-void CommBrick::reverse_comm(Dump *dump)
-{
- int iswap,n;
- double *buf;
- MPI_Request request;
-
- int nsize = dump->comm_reverse;
-
- for (iswap = nswap-1; iswap >= 0; iswap--) {
-
- // pack buffer
-
- n = dump->pack_reverse_comm(recvnum[iswap],firstrecv[iswap],buf_send);
-
- // exchange with another proc
- // if self, set recv buffer to send buffer
-
- if (sendproc[iswap] != me) {
- if (sendnum[iswap])
- MPI_Irecv(buf_recv,nsize*sendnum[iswap],MPI_DOUBLE,sendproc[iswap],0,world,&request);
- if (recvnum[iswap])
- MPI_Send(buf_send,n,MPI_DOUBLE,recvproc[iswap],0,world);
- if (sendnum[iswap]) MPI_Wait(&request,MPI_STATUS_IGNORE);
- buf = buf_recv;
- } else buf = buf_send;
-
- // unpack buffer
-
- dump->unpack_reverse_comm(sendnum[iswap],sendlist[iswap],buf);
- }
-}
-
-/* ----------------------------------------------------------------------
- forward communication of N values in per-atom array
-------------------------------------------------------------------------- */
-
-void CommBrick::forward_comm_array(int nsize, double **array)
-{
- int i,j,k,m,iswap,last;
- double *buf;
- MPI_Request request;
-
- // ensure send/recv bufs are big enough for nsize
- // based on smax/rmax from most recent borders() invocation
-
- if (nsize > maxforward) {
- maxforward = nsize;
- if (maxforward*smax > maxsend) grow_send(maxforward*smax,0);
- if (maxforward*rmax > maxrecv) grow_recv(maxforward*rmax);
- }
-
- for (iswap = 0; iswap < nswap; iswap++) {
-
- // pack buffer
-
- m = 0;
- for (i = 0; i < sendnum[iswap]; i++) {
- j = sendlist[iswap][i];
- for (k = 0; k < nsize; k++)
- buf_send[m++] = array[j][k];
- }
-
- // exchange with another proc
- // if self, set recv buffer to send buffer
-
- if (sendproc[iswap] != me) {
- if (recvnum[iswap])
- MPI_Irecv(buf_recv,nsize*recvnum[iswap],MPI_DOUBLE,recvproc[iswap],0,world,&request);
- if (sendnum[iswap])
- MPI_Send(buf_send,nsize*sendnum[iswap],MPI_DOUBLE,sendproc[iswap],0,world);
- if (recvnum[iswap]) MPI_Wait(&request,MPI_STATUS_IGNORE);
- buf = buf_recv;
- } else buf = buf_send;
-
- // unpack buffer
-
- m = 0;
- last = firstrecv[iswap] + recvnum[iswap];
- for (i = firstrecv[iswap]; i < last; i++)
- for (k = 0; k < nsize; k++)
- array[i][k] = buf[m++];
- }
-}
-
-/* ----------------------------------------------------------------------
- realloc the size of the send buffer as needed with BUFFACTOR and bufextra
- flag = 0, don't need to realloc with copy, just free/malloc w/ BUFFACTOR
- flag = 1, realloc with BUFFACTOR
- flag = 2, free/malloc w/out BUFFACTOR
-------------------------------------------------------------------------- */
-
-void CommBrick::grow_send(int n, int flag)
-{
- if (flag == 0) {
- maxsend = static_cast (BUFFACTOR * n);
- memory->destroy(buf_send);
- memory->create(buf_send,maxsend+bufextra,"comm:buf_send");
- } else if (flag == 1) {
- maxsend = static_cast (BUFFACTOR * n);
- memory->grow(buf_send,maxsend+bufextra,"comm:buf_send");
- } else {
- memory->destroy(buf_send);
- memory->grow(buf_send,maxsend+bufextra,"comm:buf_send");
- }
-}
-
-/* ----------------------------------------------------------------------
- free/malloc the size of the recv buffer as needed with BUFFACTOR
-------------------------------------------------------------------------- */
-
-void CommBrick::grow_recv(int n)
-{
- maxrecv = static_cast (BUFFACTOR * n);
- memory->destroy(buf_recv);
- memory->create(buf_recv,maxrecv,"comm:buf_recv");
-}
-
-/* ----------------------------------------------------------------------
- realloc the size of the iswap sendlist as needed with BUFFACTOR
-------------------------------------------------------------------------- */
-
-void CommBrick::grow_list(int iswap, int n)
-{
- maxsendlist[iswap] = static_cast (BUFFACTOR * n);
- memory->grow(sendlist[iswap],maxsendlist[iswap],"comm:sendlist[iswap]");
-}
-
-/* ----------------------------------------------------------------------
- realloc the buffers needed for swaps
-------------------------------------------------------------------------- */
-
-void CommBrick::grow_swap(int n)
-{
- free_swap();
- allocate_swap(n);
- if (mode == Comm::MULTI) {
- free_multi();
- allocate_multi(n);
- }
-
- if (mode == Comm::MULTIOLD) {
- free_multiold();
- allocate_multiold(n);
- }
-
-
- sendlist = (int **)
- memory->srealloc(sendlist,n*sizeof(int *),"comm:sendlist");
- memory->grow(maxsendlist,n,"comm:maxsendlist");
- for (int i = maxswap; i < n; i++) {
- maxsendlist[i] = BUFMIN;
- memory->create(sendlist[i],BUFMIN,"comm:sendlist[i]");
- }
- maxswap = n;
-}
-
-/* ----------------------------------------------------------------------
- allocation of swap info
-------------------------------------------------------------------------- */
-
-void CommBrick::allocate_swap(int n)
-{
- memory->create(sendnum,n,"comm:sendnum");
- memory->create(recvnum,n,"comm:recvnum");
- memory->create(sendproc,n,"comm:sendproc");
- memory->create(recvproc,n,"comm:recvproc");
- memory->create(size_forward_recv,n,"comm:size");
- memory->create(size_reverse_send,n,"comm:size");
- memory->create(size_reverse_recv,n,"comm:size");
- memory->create(slablo,n,"comm:slablo");
- memory->create(slabhi,n,"comm:slabhi");
- memory->create(firstrecv,n,"comm:firstrecv");
- memory->create(pbc_flag,n,"comm:pbc_flag");
- memory->create(pbc,n,6,"comm:pbc");
-}
-
-/* ----------------------------------------------------------------------
- allocation of multi-collection swap info
-------------------------------------------------------------------------- */
-
-void CommBrick::allocate_multi(int n)
-{
- multilo = memory->create(multilo,n,ncollections,"comm:multilo");
- multihi = memory->create(multihi,n,ncollections,"comm:multihi");
-}
-
-/* ----------------------------------------------------------------------
- allocation of multi/old-type swap info
-------------------------------------------------------------------------- */
-
-void CommBrick::allocate_multiold(int n)
-{
- multioldlo = memory->create(multioldlo,n,atom->ntypes+1,"comm:multioldlo");
- multioldhi = memory->create(multioldhi,n,atom->ntypes+1,"comm:multioldhi");
-}
-
-
-/* ----------------------------------------------------------------------
- free memory for swaps
-------------------------------------------------------------------------- */
-
-void CommBrick::free_swap()
-{
- memory->destroy(sendnum);
- memory->destroy(recvnum);
- memory->destroy(sendproc);
- memory->destroy(recvproc);
- memory->destroy(size_forward_recv);
- memory->destroy(size_reverse_send);
- memory->destroy(size_reverse_recv);
- memory->destroy(slablo);
- memory->destroy(slabhi);
- memory->destroy(firstrecv);
- memory->destroy(pbc_flag);
- memory->destroy(pbc);
-}
-
-/* ----------------------------------------------------------------------
- free memory for multi-collection swaps
-------------------------------------------------------------------------- */
-
-void CommBrick::free_multi()
-{
- memory->destroy(multilo);
- memory->destroy(multihi);
- multilo = multihi = nullptr;
-}
-
-/* ----------------------------------------------------------------------
- free memory for multi/old-type swaps
-------------------------------------------------------------------------- */
-
-void CommBrick::free_multiold()
-{
- memory->destroy(multioldlo);
- memory->destroy(multioldhi);
- multioldlo = multioldhi = nullptr;
-}
-
-/* ----------------------------------------------------------------------
- extract data potentially useful to other classes
-------------------------------------------------------------------------- */
-
-void *CommBrick::extract(const char *str, int &dim)
-{
- dim = 0;
- if (strcmp(str,"localsendlist") == 0) {
- int i, iswap, isend;
- dim = 1;
- if (!localsendlist)
- memory->create(localsendlist,atom->nlocal,"comm:localsendlist");
- else
- memory->grow(localsendlist,atom->nlocal,"comm:localsendlist");
-
- for (i = 0; i < atom->nlocal; i++)
- localsendlist[i] = 0;
-
- for (iswap = 0; iswap < nswap; iswap++)
- for (isend = 0; isend < sendnum[iswap]; isend++)
- if (sendlist[iswap][isend] < atom->nlocal)
- localsendlist[sendlist[iswap][isend]] = 1;
-
- return (void *) localsendlist;
- }
-
- return nullptr;
-}
-
-/* ----------------------------------------------------------------------
- return # of bytes of allocated memory
-------------------------------------------------------------------------- */
-
-double CommBrick::memory_usage()
-{
- double bytes = 0;
- bytes += (double)nprocs * sizeof(int); // grid2proc
- for (int i = 0; i < nswap; i++)
- bytes += memory->usage(sendlist[i],maxsendlist[i]);
- bytes += memory->usage(buf_send,maxsend+bufextra);
- bytes += memory->usage(buf_recv,maxrecv);
- return bytes;
-}
diff --git a/mace-bench/3rdparty/SevenNet/sevenn/pair_e3gnn/comm_brick.h b/mace-bench/3rdparty/SevenNet/sevenn/pair_e3gnn/comm_brick.h
deleted file mode 100644
index 7ec590cc207879c9e0c0f465b38a54cd34c25b13..0000000000000000000000000000000000000000
--- a/mace-bench/3rdparty/SevenNet/sevenn/pair_e3gnn/comm_brick.h
+++ /dev/null
@@ -1,104 +0,0 @@
-/* -*- c++ -*- ----------------------------------------------------------
- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
- https://www.lammps.org/, Sandia National Laboratories
- LAMMPS development team: developers@lammps.org
-
- Copyright (2003) Sandia Corporation. Under the terms of Contract
- DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
- certain rights in this software. This software is distributed under
- the GNU General Public License.
-
- See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-#ifndef LMP_COMM_BRICK_H
-#define LMP_COMM_BRICK_H
-
-#include "comm.h"
-
-namespace LAMMPS_NS {
-
-class CommBrick : public Comm {
-public:
- CommBrick(class LAMMPS *);
- CommBrick(class LAMMPS *, class Comm *);
-
- ~CommBrick() override;
-
- void init() override;
- void setup() override; // setup 3d comm pattern
- void forward_comm(int dummy = 0) override; // forward comm of atom coords
- void reverse_comm() override; // reverse comm of forces
- void exchange() override; // move atoms to new procs
- void borders() override; // setup list of atoms to comm
-
- void forward_comm(class Pair *) override; // forward comm from a Pair
- void reverse_comm(class Pair *) override; // reverse comm from a Pair
- void forward_comm(class Bond *) override; // forward comm from a Bond
- void reverse_comm(class Bond *) override; // reverse comm from a Bond
- void forward_comm(class Fix *, int size = 0) override; // forward comm from a Fix
- void reverse_comm(class Fix *, int size = 0) override; // reverse comm from a Fix
- void reverse_comm_variable(class Fix *) override; // variable size reverse comm from a Fix
- void forward_comm(class Compute *) override; // forward from a Compute
- void reverse_comm(class Compute *) override; // reverse from a Compute
- void forward_comm(class Dump *) override; // forward comm from a Dump
- void reverse_comm(class Dump *) override; // reverse comm from a Dump
-
- void forward_comm_array(int, double **) override; // forward comm of array
- void *extract(const char *, int &) override;
- double memory_usage() override;
-
- // patched from SevenNet //
- void forward_comm(class PairE3GNNParallel *);
- void reverse_comm(class PairE3GNNParallel *);
- // patched from SevenNet //
-
-protected:
- int nswap; // # of swaps to perform = sum of maxneed
- int recvneed[3][2]; // # of procs away I recv atoms from
- int sendneed[3][2]; // # of procs away I send atoms to
- int maxneed[3]; // max procs away any proc needs, per dim
- int maxswap; // max # of swaps memory is allocated for
- int *sendnum, *recvnum; // # of atoms to send/recv in each swap
- int *sendproc, *recvproc; // proc to send/recv to/from at each swap
- int *size_forward_recv; // # of values to recv in each forward comm
- int *size_reverse_send; // # to send in each reverse comm
- int *size_reverse_recv; // # to recv in each reverse comm
- double *slablo, *slabhi; // bounds of slab to send at each swap
- double **multilo, **multihi; // bounds of slabs for multi-collection swap
- double **multioldlo, **multioldhi; // bounds of slabs for multi-type swap
- double **cutghostmulti; // cutghost on a per-collection basis
- double **cutghostmultiold; // cutghost on a per-type basis
- int *pbc_flag; // general flag for sending atoms thru PBC
- int **pbc; // dimension flags for PBC adjustments
-
- int *firstrecv; // where to put 1st recv atom in each swap
- int **sendlist; // list of atoms to send in each swap
- int *localsendlist; // indexed list of local sendlist atoms
- int *maxsendlist; // max size of send list for each swap
-
- double *buf_send; // send buffer for all comm
- double *buf_recv; // recv buffer for all comm
- int maxsend, maxrecv; // current size of send/recv buffer
- int smax, rmax; // max size in atoms of single borders send/recv
-
- // NOTE: init_buffers is called from a constructor and must not be made virtual
- void init_buffers();
-
- int updown(int, int, int, double, int, double *);
- // compare cutoff to procs
- virtual void grow_send(int, int); // reallocate send buffer
- virtual void grow_recv(int); // free/allocate recv buffer
- virtual void grow_list(int, int); // reallocate one sendlist
- virtual void grow_swap(int); // grow swap, multi, and multi/old arrays
- virtual void allocate_swap(int); // allocate swap arrays
- virtual void allocate_multi(int); // allocate multi arrays
- virtual void allocate_multiold(int); // allocate multi/old arrays
- virtual void free_swap(); // free swap arrays
- virtual void free_multi(); // free multi arrays
- virtual void free_multiold(); // free multi/old arrays
-};
-
-} // namespace LAMMPS_NS
-
-#endif
diff --git a/mace-bench/3rdparty/SevenNet/sevenn/pair_e3gnn/pair_d3.cu b/mace-bench/3rdparty/SevenNet/sevenn/pair_e3gnn/pair_d3.cu
deleted file mode 100644
index 1f05549b984bff4e678b56be1be2aa31296d2540..0000000000000000000000000000000000000000
--- a/mace-bench/3rdparty/SevenNet/sevenn/pair_e3gnn/pair_d3.cu
+++ /dev/null
@@ -1,2059 +0,0 @@
-/* ----------------------------------------------------------------------
- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
- https://www.lammps.org/, Sandia National Laboratories
- LAMMPS development team: developers@lammps.org
-
- Copyright (2003) Sandia Corporation. Under the terms of Contract
- DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
- certain rights in this software. This software is distributed under
- the GNU General Public License.
-
- See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-/* ----------------------------------------------------------------------
- Contributing author: Gijin Kim, Hyungmin An (SNU)
-------------------------------------------------------------------------- */
-
-#include "pair_d3.h"
-
-using namespace LAMMPS_NS;
-
-/* --------- Macros for CUDA error handling --------- */
-#define START_CUDA_TIMER() \
- cudaEvent_t start, stop; \
- cudaEventCreate(&start); \
- cudaEventCreate(&stop); \
- cudaEventRecord(start);
-
-#define STOP_CUDA_TIMER(tag) \
- cudaEventRecord(stop); \
- cudaEventSynchronize(stop); \
- float msec = 0; \
- cudaEventElapsedTime(&msec, start, stop); \
- printf("Elapsed time for %s: %f ms\n", tag, msec); \
- cudaEventDestroy(start); \
- cudaEventDestroy(stop);
-
-#define CHECK_CUDA(call) do { \
- cudaError_t status_ = call; \
- if (status_ != cudaSuccess) { \
- fprintf(stderr, "CUDA Error (%s:%d) -> %s: %s\n", __FILE__, __LINE__, \
- cudaGetErrorName(status_), cudaGetErrorString(status_)); \
- exit(EXIT_FAILURE); \
- } \
-} while (0)
-
-#define CHECK_CUDA_ERROR() do { \
- cudaDeviceSynchronize(); \
- cudaError_t status_ = cudaGetLastError(); \
- if (status_ != cudaSuccess) { \
- fprintf(stderr, "CUDA Error (%s:%d) -> %s: %s\n", __FILE__, __LINE__, \
- cudaGetErrorName(status_), cudaGetErrorString(status_)); \
- exit(EXIT_FAILURE); \
- } \
-} while (0)
-
-#define CHECK_CUDA_DEVICES() do { \
- int deviceCount = 0; \
- if (cudaGetDeviceCount(&deviceCount) != cudaSuccess || deviceCount == 0) { \
- fprintf(stderr, "CUDA Error (%s:%d) -> No CUDA devices found\n", \
- __FILE__, __LINE__); \
- exit(EXIT_FAILURE); \
- } \
-} while(0)
-/* --------- Macros for CUDA error handling --------- */
-
-/* --------- Math functions for CUDA compatibility --------- */
-inline __host__ __device__ void ij_at_linij(int linij, int &i, int &j) {
- i = static_cast((sqrt(1 + 8 * linij) - 1) / 2);
- j = linij - i * (i + 1) / 2;
-} // unroll the triangular loop
-
-inline __host__ __device__ float lensq3(const float *v)
-{
- return v[0] * v[0] + v[1] * v[1] + v[2] * v[2];
-} // from MathExtra::lensq3
-/* --------- Math functions for CUDA compatibility --------- */
-
-/* ----------------------------------------------------------------------
- Constructor (Required)
-------------------------------------------------------------------------- */
-
-PairD3::PairD3(LAMMPS* lmp) : Pair(lmp) {
- single_enable = 0; // potential is not pair-wise additive.
- restartinfo = 0; // Many-body potentials are usually not
- // written to binary restart files.
- one_coeff = 1; // Many-body potnetials typically read all
- // parameters from a file, so only one
- // pair_coeff statement is needed.
- manybody_flag = 1;
- no_virial_fdotr_compute = 1;
-}
-
-/* ----------------------------------------------------------------------
- Destructor (Required)
-------------------------------------------------------------------------- */
-
-PairD3::~PairD3() {
- if (allocated) {
- int n = atom->natoms;
- int np1 = atom->ntypes + 1;
- int vdw_range_x = 2 * rep_vdw[0] + 1;
- int vdw_range_y = 2 * rep_vdw[1] + 1;
- int vdw_range_z = 2 * rep_vdw[2] + 1;
- int cn_range_x = 2 * rep_cn[0] + 1;
- int cn_range_y = 2 * rep_cn[1] + 1;
- int cn_range_z = 2 * rep_cn[2] + 1;
-
- for (int i = 0; i < np1; i++) { cudaFree(setflag[i]); }; cudaFree(setflag);
- for (int i = 0; i < np1; i++) { cudaFree(cutsq[i]); }; cudaFree(cutsq);
- cudaFree(r2r4);
- cudaFree(rcov);
- cudaFree(mxc);
- for (int i = 0; i < np1; i++) { cudaFree(r0ab[i]); }; cudaFree(r0ab);
- for (int i = 0; i < np1; i++) {
- for (int j = 0; j < np1; j++) {
- for (int k = 0; k < MAXC; k++) {
- for (int l = 0; l < MAXC; l++) {
- cudaFree(c6ab[i][j][k][l]);
- }
- cudaFree(c6ab[i][j][k]);
- }
- cudaFree(c6ab[i][j]);
- }
- cudaFree(c6ab[i]);
- }
- cudaFree(c6ab);
-
- cudaFree(lat_v_1);
- cudaFree(lat_v_2);
- cudaFree(lat_v_3);
-
- cudaFree(rep_vdw);
- cudaFree(rep_cn);
- cudaFree(cn);
- for (int i = 0; i < n; i++) { cudaFree(x[i]); }; cudaFree(x);
-
- cudaFree(dc6i);
- for (int i = 0; i < n; i++) { cudaFree(f[i]); }; cudaFree(f);
-
- for (int i = 0; i < 3; i++) { cudaFree(sigma[i]); }; cudaFree(sigma);
-
- cudaFree(dc6_iji_tot);
- cudaFree(dc6_ijj_tot);
- cudaFree(c6_ij_tot);
-
- for (int i = 0; i < vdw_range_x; i++) {
- for (int j = 0; j < vdw_range_y; j++) {
- for (int k = 0; k < vdw_range_z; k++) {
- cudaFree(tau_vdw[i][j][k]);
- }
- cudaFree(tau_vdw[i][j]);
- }
- cudaFree(tau_vdw[i]);
- }
- cudaFree(tau_vdw);
- for (int i = 0; i < cn_range_x; i++) {
- for (int j = 0; j < cn_range_y; j++) {
- for (int k = 0; k < cn_range_z; k++) {
- cudaFree(tau_cn[i][j][k]);
- }
- cudaFree(tau_cn[i][j]);
- }
- cudaFree(tau_cn[i]);
- }
- cudaFree(tau_cn);
-
- cudaFree(tau_idx_vdw);
- cudaFree(tau_idx_cn);
-
- cudaFree(atomtype);
- cudaFree(disp);
- }
-}
-
-/* ----------------------------------------------------------------------
- Allocate all arrays (Required)
-------------------------------------------------------------------------- */
-
-void PairD3::allocate() {
- CHECK_CUDA_DEVICES();
- allocated = 1;
-
- /* atom->ntypes : # of elements; element index starts from 1 */
- int n = atom->natoms;
- int np1 = atom->ntypes + 1;
- n_save = n;
-
- cudaMallocManaged(&setflag, np1 * sizeof(int*)); for (int i = 0; i < np1; i++) { cudaMallocManaged(&setflag[i], np1 * sizeof(int)); }
- cudaMallocManaged(&cutsq, np1 * sizeof(double*)); for (int i = 0; i < np1; i++) { cudaMallocManaged(&cutsq[i], np1 * sizeof(double)); }
- cudaMallocManaged(&r2r4, np1 * sizeof(float));
- cudaMallocManaged(&rcov, np1 * sizeof(float));
- cudaMallocManaged(&mxc, np1 * sizeof(int));
- cudaMallocManaged(&r0ab, np1 * sizeof(float*)); for (int i = 0; i < np1; i++) { cudaMallocManaged(&r0ab[i], np1 * sizeof(float)); }
- cudaMallocManaged(&c6ab, np1 * sizeof(float****));
- for (int i = 0; i < np1; i++) {
- cudaMallocManaged(&c6ab[i], np1 * sizeof(float***));
- for (int j = 0; j < np1; j++) {
- cudaMallocManaged(&c6ab[i][j], MAXC * sizeof(float**));
- for (int k = 0; k < MAXC; k++) {
- cudaMallocManaged(&c6ab[i][j][k], MAXC * sizeof(float*));
- for (int l = 0; l < MAXC; l++) {
- cudaMallocManaged(&c6ab[i][j][k][l], 3 * sizeof(float));
- }
- }
- }
- }
-
- cudaMallocManaged(&lat_v_1, 3 * sizeof(float));
- cudaMallocManaged(&lat_v_2, 3 * sizeof(float));
- cudaMallocManaged(&lat_v_3, 3 * sizeof(float));
- cudaMallocManaged(&rep_vdw, 3 * sizeof(int));
- cudaMallocManaged(&rep_cn, 3 * sizeof(int));
- cudaMallocManaged(&sigma, 3 * sizeof(double*)); for (int i = 0; i < 3; i++) { cudaMallocManaged(&sigma[i], 3 * sizeof(double)); }
-
- cudaMallocManaged(&cn, n * sizeof(double));
- cudaMallocManaged(&x, n * sizeof(float*)); for (int i = 0; i < n; i++) { cudaMallocManaged(&x[i], 3 * sizeof(float)); }
- cudaMallocManaged(&dc6i, n * sizeof(double));
- cudaMallocManaged(&f, n * sizeof(double*)); for (int i = 0; i < n; i++) { cudaMallocManaged(&f[i], 3 * sizeof(double)); }
-
- // Initialization
- // Initialize for lattice -> set_lattice_vectors()
- tau_idx_vdw_total_size = -1;
- tau_idx_cn_total_size = -1;
- for (int i = 0; i < 3; i++) {
- rep_vdw[i] = -1;
- rep_cn[i] = -1;
- }
-
- for (int i = 1; i < np1; i++) {
- for (int j = 1; j < np1; j++) {
- setflag[i][j] = 0;
- }
- }
-
- for (int idx1 = 0; idx1 < np1; idx1++) {
- for (int idx2 = 0; idx2 < np1; idx2++) {
- for (int idx3 = 0; idx3 < MAXC; idx3++) {
- for (int idx4 = 0; idx4 < MAXC; idx4++) {
- for (int idx5 = 0; idx5 < 3; idx5++) {
- c6ab[idx1][idx2][idx3][idx4][idx5] = -1;
- }
- }
- }
- }
- }
-
- int n_ij_combination = n * (n + 1) / 2;
- cudaMallocManaged(&dc6_iji_tot, n_ij_combination * sizeof(float));
- cudaMallocManaged(&dc6_ijj_tot, n_ij_combination * sizeof(float));
- cudaMallocManaged(&c6_ij_tot, n_ij_combination * sizeof(float));
-
- cudaMallocManaged(&atomtype, n * sizeof(int));
- cudaMallocManaged(&disp, sizeof(double));
-}
-
-/* ----------------------------------------------------------------------
- Settings : read from pair_style (Required) -> pair_style d3 vdw_sq cn_sq damp_name func_name
-------------------------------------------------------------------------- */
-
-void PairD3::settings(int narg, char **arg) {
- if (narg != 4) {
- error->all(FLERR,
- "Pair_style d3 needs Four arguments:\n"
- "\t rthr: cutoff radius for dispersion interaction (a.u.^2)\n"
- "\t cnthr: cutoff raius for coordination number (a.u.^2)\n"
- "\t damping: name of the damping function (e.g., damp_zero, damp_bj)\n"
- "\t functional: name of the functional (e.g., pbe, b3-lyp)\n"
- );
- }
- rthr = utils::numeric(FLERR, arg[0], false, lmp);
- cnthr = utils::numeric(FLERR, arg[1], false, lmp);
-
- std::map commandMap = {
- {"damp_zero", 0}, {"damp_bj", 1}, {"damp_zerom", 2}, {"damp_bjm", 3},
- };
-
- if (commandMap.find(arg[2]) == commandMap.end()) {
- error->all(FLERR, "Unknown damping function");
- }
-
- damping = commandMap[arg[2]];
- functional = arg[3];
-
- setfuncpar();
-}
-
-/* ----------------------------------------------------------------------
- finds atomic number (used in PairD3::coeff)
-------------------------------------------------------------------------- */
-
-int PairD3::find_atomic_number(std::string& key) {
- std::transform(key.begin(), key.end(), key.begin(), ::tolower);
- if (key.length() == 1) { key += " "; }
- key.resize(2);
-
- std::vector element_table = {
- "h ","he",
- "li","be","b ","c ","n ","o ","f ","ne",
- "na","mg","al","si","p ","s ","cl","ar",
- "k ","ca","sc","ti","v ","cr","mn","fe","co","ni","cu",
- "zn","ga","ge","as","se","br","kr",
- "rb","sr","y ","zr","nb","mo","tc","ru","rh","pd","ag",
- "cd","in","sn","sb","te","i ","xe",
- "cs","ba","la","ce","pr","nd","pm","sm","eu","gd","tb","dy",
- "ho","er","tm","yb","lu","hf","ta","w ","re","os","ir","pt",
- "au","hg","tl","pb","bi","po","at","rn",
- "fr","ra","ac","th","pa","u ","np","pu"
- };
-
- for (size_t i = 0; i < element_table.size(); ++i) {
- if (element_table[i] == key) {
- int atomic_number = i + 1;
- return atomic_number;
- }
- }
-
- // if not the case
- return -1;
-}
-
-/* ----------------------------------------------------------------------
- Check whether an integer value in an integer array (used in PairD3::coeff)
-------------------------------------------------------------------------- */
-
-int PairD3::is_int_in_array(int arr[], int size, int value) {
- for (int i = 0; i < size; i++) {
- if (arr[i] == value) { return i; } // returns the index
- }
- return -1;
-}
-
-/* ----------------------------------------------------------------------
- Read r0ab values from the table (used in PairD3::coeff)
-------------------------------------------------------------------------- */
-
-void PairD3::read_r0ab(int* atomic_numbers, int ntypes) {
- const double r0ab_table[94][94] = R0AB_TABLE;
-
- for (int i = 1; i <= ntypes; i++) {
- for (int j = 1; j <= ntypes; j++) {
- r0ab[i][j] = r0ab_table[atomic_numbers[i-1]-1][atomic_numbers[j-1]-1] / AU_TO_ANG;
- }
- }
-}
-
-/* ----------------------------------------------------------------------
- Get atom pair indices and grid indices (used in PairD3::read_c6ab)
-------------------------------------------------------------------------- */
-
-void PairD3::get_limit_in_pars_array(int& idx_atom_1, int& idx_atom_2, int& idx_i, int& idx_j) {
- const int shift = 100;
-
- idx_i = (idx_atom_1 - 1) / shift + 1;
- idx_j = (idx_atom_2 - 1) / shift + 1;
-
- idx_atom_1 = (idx_atom_1 - 1) % shift + 1;
- idx_atom_2 = (idx_atom_2 - 1) % shift + 1;
-
- // the code above replaces the code below
- //idx_i = 1;
- //idx_j = 1;
- //int shift = 100;
- //while (idx_atom_1 > shift) { idx_atom_1 -= shift; idx_i++; }
- //while (idx_atom_2 > shift) { idx_atom_2 -= shift; idx_j++; }
-}
-
-/* ----------------------------------------------------------------------
- Read c6ab values from the table (used in PairD3::coeff)
-------------------------------------------------------------------------- */
-
-void PairD3::read_c6ab(int* atomic_numbers, int ntypes) {
- for (int i = 1; i <= ntypes; i++) { mxc[i] = 0; }
- int grid_i = 0, grid_j = 0;
-
- const double c6ab_table[32385][5] = C6AB_TABLE;
-
- for (int i = 0; i < 32385; i++) {
- const double ref_c6 = c6ab_table[i][0];
- int atom_number_1 = static_cast(c6ab_table[i][1]);
- int atom_number_2 = static_cast(c6ab_table[i][2]);
- get_limit_in_pars_array(atom_number_1, atom_number_2, grid_i, grid_j);
- const int idx_atom_1 = is_int_in_array(atomic_numbers, ntypes, atom_number_1);
- if (idx_atom_1 < 0) { continue; }
- const int idx_atom_2 = is_int_in_array(atomic_numbers, ntypes, atom_number_2);
- if (idx_atom_2 < 0) { continue; }
- const double ref_cn1 = c6ab_table[i][3];
- const double ref_cn2 = c6ab_table[i][4];
-
- mxc[idx_atom_1 + 1] = std::max(mxc[idx_atom_1 + 1], grid_i);
- mxc[idx_atom_2 + 1] = std::max(mxc[idx_atom_2 + 1], grid_j);
- c6ab[idx_atom_1 + 1][idx_atom_2 + 1][grid_i - 1][grid_j - 1][0] = ref_c6;
- c6ab[idx_atom_1 + 1][idx_atom_2 + 1][grid_i - 1][grid_j - 1][1] = ref_cn1;
- c6ab[idx_atom_1 + 1][idx_atom_2 + 1][grid_i - 1][grid_j - 1][2] = ref_cn2;
- c6ab[idx_atom_2 + 1][idx_atom_1 + 1][grid_j - 1][grid_i - 1][0] = ref_c6;
- c6ab[idx_atom_2 + 1][idx_atom_1 + 1][grid_j - 1][grid_i - 1][1] = ref_cn2;
- c6ab[idx_atom_2 + 1][idx_atom_1 + 1][grid_j - 1][grid_i - 1][2] = ref_cn1;
- }
-}
-
-/* ----------------------------------------------------------------------
- Set functional parameters (used in PairD3::coeff)
-------------------------------------------------------------------------- */
-
-void PairD3::setfuncpar_zero() {
- s6 = 1.0;
- alp = 14.0;
- rs18 = 1.0;
-
- // default def2-QZVP (almost basis set limit)
- std::unordered_map commandMap = {
- { "slater-dirac-exchange", 1}, { "b-lyp", 2 }, { "b-p", 3 }, { "b97-d", 4 }, { "revpbe", 5 },
- { "pbe", 6 }, { "pbesol", 7 }, { "rpw86-pbe", 8 }, { "rpbe", 9 }, { "tpss", 10 },
- { "b3-lyp", 11 }, { "pbe0", 12 }, { "hse06", 13 }, { "revpbe38", 14 }, { "pw6b95", 15 },
- { "tpss0", 16 }, { "b2-plyp", 17 }, { "pwpb95", 18 }, { "b2gp-plyp", 19 }, { "ptpss", 20 },
- { "hf", 21 }, { "mpwlyp", 22 }, { "bpbe", 23 }, { "bh-lyp", 24 }, { "tpssh", 25 },
- { "pwb6k", 26 }, { "b1b95", 27 }, { "bop", 28 }, { "o-lyp", 29 }, { "o-pbe", 30 },
- { "ssb", 31 }, { "revssb", 32 }, { "otpss", 33 }, { "b3pw91", 34 }, { "revpbe0", 35 },
- { "pbe38", 36 }, { "mpw1b95", 37 }, { "mpwb1k", 38 }, { "bmk", 39 }, { "cam-b3lyp", 40 },
- { "lc-wpbe", 41 }, { "m05", 42 }, { "m052x", 43 }, { "m06l", 44 }, { "m06", 45 },
- { "m062x", 46 }, { "m06hf", 47 }, { "hcth120", 48 }
- };
-
- int commandCode = commandMap[functional];
- switch (commandCode) {
- case 1: rs6 = 0.999; s18 = -1.957; rs18 = 0.697; break;
- case 2: rs6 = 1.094; s18 = 1.682; break;
- case 3: rs6 = 1.139; s18 = 1.683; break;
- case 4: rs6 = 0.892; s18 = 0.909; break;
- case 5: rs6 = 0.923; s18 = 1.010; break;
- case 6: rs6 = 1.217; s18 = 0.722; break;
- case 7: rs6 = 1.345; s18 = 0.612; break;
- case 8: rs6 = 1.224; s18 = 0.901; break;
- case 9: rs6 = 0.872; s18 = 0.514; break;
- case 10: rs6 = 1.166; s18 = 1.105; break;
- case 11: rs6 = 1.261; s18 = 1.703; break;
- case 12: rs6 = 1.287; s18 = 0.928; break;
- case 13: rs6 = 1.129; s18 = 0.109; break;
- case 14: rs6 = 1.021; s18 = 0.862; break;
- case 15: rs6 = 1.532; s18 = 0.862; break;
- case 16: rs6 = 1.252; s18 = 1.242; break;
- case 17: rs6 = 1.427; s18 = 1.022; s6 = 0.64; break;
- case 18: rs6 = 1.557; s18 = 0.705; s6 = 0.82; break;
- case 19: rs6 = 1.586; s18 = 0.760; s6 = 0.56; break;
- case 20: rs6 = 1.541; s18 = 0.879; s6 = 0.75; break;
- case 21: rs6 = 1.158; s18 = 1.746; break;
- case 22: rs6 = 1.239; s18 = 1.098; break;
- case 23: rs6 = 1.087; s18 = 2.033; break;
- case 24: rs6 = 1.370; s18 = 1.442; break;
- case 25: rs6 = 1.223; s18 = 1.219; break;
- case 26: rs6 = 1.660; s18 = 0.550; break;
- case 27: rs6 = 1.613; s18 = 1.868; break;
- case 28: rs6 = 0.929; s18 = 1.975; break;
- case 29: rs6 = 0.806; s18 = 1.764; break;
- case 30: rs6 = 0.837; s18 = 2.055; break;
- case 31: rs6 = 1.215; s18 = 0.663; break;
- case 32: rs6 = 1.221; s18 = 0.560; break;
- case 33: rs6 = 1.128; s18 = 1.494; break;
- case 34: rs6 = 1.176; s18 = 1.775; break;
- case 35: rs6 = 0.949; s18 = 0.792; break;
- case 36: rs6 = 1.333; s18 = 0.998; break;
- case 37: rs6 = 1.605; s18 = 1.118; break;
- case 38: rs6 = 1.671; s18 = 1.061; break;
- case 39: rs6 = 1.931; s18 = 2.168; break;
- case 40: rs6 = 1.378; s18 = 1.217; break;
- case 41: rs6 = 1.355; s18 = 1.279; break;
- case 42: rs6 = 1.373; s18 = 0.595; break;
- case 43: rs6 = 1.417; s18 = 0.000; break;
- case 44: rs6 = 1.581; s18 = 0.000; break;
- case 45: rs6 = 1.325; s18 = 0.000; break;
- case 46: rs6 = 1.619; s18 = 0.000; break;
- case 47: rs6 = 1.446; s18 = 0.000; break;
- /* DFTB3(zeta = 4.0), old deprecated parameters; case ("dftb3"); rs6 = 1.235; s18 = 0.673; */
- case 48: rs6 = 1.221; s18 = 1.206; break;
- default:
- error->all(FLERR, "Functional name unknown");
- break;
- }
-}
-
-void PairD3::setfuncpar_bj() {
- s6 = 1.0;
- alp = 14.0;
-
- std::unordered_map commandMap = {
- {"b-p", 1}, {"b-lyp", 2}, {"revpbe", 3}, {"rpbe", 4}, {"b97-d", 5}, {"pbe", 6},
- {"rpw86-pbe", 7}, {"b3-lyp", 8}, {"tpss", 9}, {"hf", 10}, {"tpss0", 11}, {"pbe0", 12},
- {"hse06", 13}, {"revpbe38", 14}, {"pw6b95", 15}, {"b2-plyp", 16}, {"dsd-blyp", 17},
- {"dsd-blyp-fc", 18}, {"bop", 19}, {"mpwlyp", 20}, {"o-lyp", 21}, {"pbesol", 22}, {"bpbe", 23},
- {"opbe", 24}, {"ssb", 25}, {"revssb", 26}, {"otpss", 27}, {"b3pw91", 28}, {"bh-lyp", 29},
- {"revpbe0", 30}, {"tpssh", 31}, {"mpw1b95", 32}, {"pwb6k", 33}, {"b1b95", 34}, {"bmk", 35},
- {"cam-b3lyp", 36}, {"lc-wpbe", 37}, {"b2gp-plyp", 38}, {"ptpss", 39}, {"pwpb95", 40},
- {"hf/mixed", 41}, {"hf/sv", 42}, {"hf/minis", 43}, {"b3-lyp/6-31gd", 44}, {"hcth120", 45},
- {"pw1pw", 46}, {"pwgga", 47}, {"hsesol", 48}, {"hf3c", 49}, {"hf3cv", 50}, {"pbeh3c", 51},
- {"pbeh-3c", 52}, {"wb97m", 53}
- };
-
- int commandCode = commandMap[functional];
- switch (commandCode) {
- case 1: rs6 = 0.3946; s18 = 3.2822; rs18 = 4.8516; break;
- case 2: rs6 = 0.4298; s18 = 2.6996; rs18 = 4.2359; break;
- case 3: rs6 = 0.5238; s18 = 2.3550; rs18 = 3.5016; break;
- case 4: rs6 = 0.1820; s18 = 0.8318; rs18 = 4.0094; break;
- case 5: rs6 = 0.5545; s18 = 2.2609; rs18 = 3.2297; break;
- case 6: rs6 = 0.4289; s18 = 0.7875; rs18 = 4.4407; break;
- case 7: rs6 = 0.4613; s18 = 1.3845; rs18 = 4.5062; break;
- case 8: rs6 = 0.3981; s18 = 1.9889; rs18 = 4.4211; break;
- case 9: rs6 = 0.4535; s18 = 1.9435; rs18 = 4.4752; break;
- case 10: rs6 = 0.3385; s18 = 0.9171; rs18 = 2.8830; break;
- case 11: rs6 = 0.3768; s18 = 1.2576; rs18 = 4.5865; break;
- case 12: rs6 = 0.4145; s18 = 1.2177; rs18 = 4.8593; break;
- case 13: rs6 = 0.383; s18 = 2.310; rs18 = 5.685; break;
- case 14: rs6 = 0.4309; s18 = 1.4760; rs18 = 3.9446; break;
- case 15: rs6 = 0.2076; s18 = 0.7257; rs18 = 6.3750; break;
- case 16: rs6 = 0.3065; s18 = 0.9147; rs18 = 5.0570; break; s6 = 0.64;
- case 17: rs6 = 0.0000; s18 = 0.2130; rs18 = 6.0519; s6 = 0.50; break;
- case 18: rs6 = 0.0009; s18 = 0.2112; rs18 = 5.9807; s6 = 0.50; break;
- case 19: rs6 = 0.4870; s18 = 3.2950; rs18 = 3.5043; break;
- case 20: rs6 = 0.4831; s18 = 2.0077; rs18 = 4.5323; break;
- case 21: rs6 = 0.5299; s18 = 2.6205; rs18 = 2.8065; break;
- case 22: rs6 = 0.4466; s18 = 2.9491; rs18 = 6.1742; break;
- case 23: rs6 = 0.4567; s18 = 4.0728; rs18 = 4.3908; break;
- case 24: rs6 = 0.5512; s18 = 3.3816; rs18 = 2.9444; break;
- case 25: rs6 = -0.0952; s18 = -0.1744; rs18 = 5.2170; break;
- case 26: rs6 = 0.4720; s18 = 0.4389; rs18 = 4.0986; break;
- case 27: rs6 = 0.4634; s18 = 2.7495; rs18 = 4.3153; break;
- case 28: rs6 = 0.4312; s18 = 2.8524; rs18 = 4.4693; break;
- case 29: rs6 = 0.2793; s18 = 1.0354; rs18 = 4.9615; break;
- case 30: rs6 = 0.4679; s18 = 1.7588; rs18 = 3.7619; break;
- case 31: rs6 = 0.4529; s18 = 2.2382; rs18 = 4.6550; break;
- case 32: rs6 = 0.1955; s18 = 1.0508; rs18 = 6.4177; break;
- case 33: rs6 = 0.1805; s18 = 0.9383; rs18 = 7.7627; break;
- case 34: rs6 = 0.2092; s18 = 1.4507; rs18 = 5.5545; break;
- case 35: rs6 = 0.1940; s18 = 2.0860; rs18 = 5.9197; break;
- case 36: rs6 = 0.3708; s18 = 2.0674; rs18 = 5.4743; break;
- case 37: rs6 = 0.3919; s18 = 1.8541; rs18 = 5.0897; break;
- case 38: rs6 = 0.0000; s18 = 0.2597; rs18 = 6.3332; s6 = 0.560; break;
- case 39: rs6 = 0.0000; s18 = 0.2804; rs18 = 6.5745; s6 = 0.750; break;
- case 40: rs6 = 0.0000; s18 = 0.2904; rs18 = 7.3141; s6 = 0.820; break;
- // special HF / DFT with eBSSE correction;
- case 41: rs6 = 0.5607; s18 = 3.9027; rs18 = 4.5622; break;
- case 42: rs6 = 0.4249; s18 = 2.1849; rs18 = 4.2783; break;
- case 43: rs6 = 0.1702; s18 = 0.9841; rs18 = 3.8506; break;
- case 44: rs6 = 0.5014; s18 = 4.0672; rs18 = 4.8409; break;
- case 45: rs6 = 0.3563; s18 = 1.0821; rs18 = 4.3359; break;
- /* DFTB3 old, deprecated parameters : ;
- * case ("dftb3"); rs6 = 0.7461; s18 = 3.209; rs18 = 4.1906;
- * special SCC - DFTB parametrization;
- * full third order DFTB, self consistent charges, hydrogen pair damping with; exponent 4.2;
- */
- case 46: rs6 = 0.3807; s18 = 2.3363; rs18 = 5.8844; break;
- case 47: rs6 = 0.2211; s18 = 2.6910; rs18 = 6.7278; break;
- case 48: rs6 = 0.4650; s18 = 2.9215; rs18 = 6.2003; break;
- // special HF - D3 - gCP - SRB / MINIX parametrization;
- case 49: rs6 = 0.4171; s18 = 0.8777; rs18 = 2.9149; break;
- // special HF - D3 - gCP - SRB2 / ECP - 2G parametrization;
- case 50: rs6 = 0.3063; s18 = 0.5022; rs18 = 3.9856; break;
- // special PBEh - D3 - gCP / def2 - mSVP parametrization;
- case 51: rs6 = 0.4860; s18 = 0.0000; rs18 = 4.5000; break;
- case 52: rs6 = 0.4860; s18 = 0.0000; rs18 = 4.5000; break;
- case 53: rs6 = 0.5660; s18 = 0.3908; rs18 = 3.1280; break;
- default:
- error->all(FLERR, "Functional name unknown");
- break;
- }
-}
-
-void PairD3::setfuncpar_zerom() {
- s6 = 1.0;
- alp = 14.0;
-
- std::unordered_map commandMap = {
- {"b2-plyp", 1}, {"b3-lyp", 2}, {"b97-d", 3}, {"b-lyp", 4},
- {"b-p", 5}, {"pbe", 6}, {"pbe0", 7}, {"lc-wpbe", 8}
- };
-
- int commandCode = commandMap[functional];
- switch (commandCode) {
- case 1: rs6 = 1.313134; s18 = 0.717543; rs18 = 0.016035; s6 = 0.640000; break;
- case 2: rs6 = 1.338153; s18 = 1.532981; rs18 = 0.013988; break;
- case 3: rs6 = 1.151808; s18 = 1.020078; rs18 = 0.035964; break;
- case 4: rs6 = 1.279637; s18 = 1.841686; rs18 = 0.014370; break;
- case 5: rs6 = 1.233460; s18 = 1.945174; rs18 = 0.000000; break;
- case 6: rs6 = 2.340218; s18 = 0.000000; rs18 = 0.129434; break;
- case 7: rs6 = 2.077949; s18 = 0.000081; rs18 = 0.116755; break;
- case 8: rs6 = 1.366361; s18 = 1.280619; rs18 = 0.003160; break;
- default:
- error->all(FLERR, "Functional name unknown");
- break;
- }
-}
-
-void PairD3::setfuncpar_bjm() {
- s6 = 1.0;
- alp = 14.0;
-
- std::unordered_map commandMap = {
- {"b2-plyp", 1}, {"b3-lyp", 2}, {"b97-d", 3}, {"b-lyp", 4},
- {"b-p", 5}, {"pbe", 6}, {"pbe0", 7}, {"lc-wpbe", 8}
- };
-
- int commandCode = commandMap[functional];
- switch (commandCode) {
- case 1: rs6 = 0.486434; s18 = 0.672820; rs18 = 3.656466; s6 = 0.640000; break;
- case 2: rs6 = 0.278672; s18 = 1.466677; rs18 = 4.606311; break;
- case 3: rs6 = 0.240184; s18 = 1.206988; rs18 = 3.864426; break;
- case 4: rs6 = 0.448486; s18 = 1.875007; rs18 = 3.610679; break;
- case 5: rs6 = 0.821850; s18 = 3.140281; rs18 = 2.728151; break;
- case 6: rs6 = 0.012092; s18 = 0.358940; rs18 = 5.938951; break;
- case 7: rs6 = 0.007912; s18 = 0.528823; rs18 = 6.162326; break;
- case 8: rs6 = 0.563761; s18 = 0.906564; rs18 = 3.593680; break;
- default:
- error->all(FLERR, "Functional name unknown");
- break;
- }
-}
-
-void PairD3::setfuncpar() {
- void (PairD3::*setfuncpar_damp[4])() = {
- &PairD3::setfuncpar_zero,
- &PairD3::setfuncpar_bj,
- &PairD3::setfuncpar_zerom,
- &PairD3::setfuncpar_bjm
- };
- (this->*setfuncpar_damp[damping])();
-
- rs8 = rs18;
- alp6 = alp;
- alp8 = alp + 2.0;
- // rs10 = rs18
- // alp10 = alp + 4.0;
-
- a1 = rs6;
- a2 = rs8;
- s8 = s18;
- // s6 is already defined
-}
-
-/* ----------------------------------------------------------------------
- Coeff : read from pair_coeff (Required) -> pair_coeff * * element1 element2 ...
-------------------------------------------------------------------------- */
-
-void PairD3::coeff(int narg, char **arg) {
- if (!allocated) allocate();
-
- int ntypes = atom->ntypes;
- if (narg != ntypes + 2) { error->all(FLERR, "Pair_coeff needs: * * element1 element2 ..."); }
-
- std::string element;
- int* atomic_numbers = (int*)malloc(sizeof(int)*ntypes);
- for (int i = 0; i < ntypes; i++) {
- element = arg[i+2];
- atomic_numbers[i] = find_atomic_number(element);
- }
-
- int count = 0;
- for (int i = 1; i <= ntypes; i++) {
- for (int j = 1; j <= ntypes; j++) {
- setflag[i][j] = 1;
- count++;
- }
- }
-
- if (count == 0) error->all(FLERR, "Incorrect args for pair coefficients");
-
- /*
- scale r4/r2 values of the atoms by sqrt(Z)
- sqrt is also globally close to optimum
- together with the factor 1/2 this yield reasonable
- c8 for he, ne and ar. for larger Z, C8 becomes too large
- which effectively mimics higher R^n terms neglected due
- to stability reasons
-
- r2r4 =sqrt(0.5*r2r4(i)*dfloat(i)**0.5 ) with i=elementnumber
- the large number of digits is just to keep the results consistent
- with older versions. They should not imply any higher accuracy than
- the old values
- */
- double r2r4_ref[94] = {
- 2.00734898, 1.56637132, 5.01986934, 3.85379032, 3.64446594,
- 3.10492822, 2.71175247, 2.59361680, 2.38825250, 2.21522516,
- 6.58585536, 5.46295967, 5.65216669, 4.88284902, 4.29727576,
- 4.04108902, 3.72932356, 3.44677275, 7.97762753, 7.07623947,
- 6.60844053, 6.28791364, 6.07728703, 5.54643096, 5.80491167,
- 5.58415602, 5.41374528, 5.28497229, 5.22592821, 5.09817141,
- 6.12149689, 5.54083734, 5.06696878, 4.87005108, 4.59089647,
- 4.31176304, 9.55461698, 8.67396077, 7.97210197, 7.43439917,
- 6.58711862, 6.19536215, 6.01517290, 5.81623410, 5.65710424,
- 5.52640661, 5.44263305, 5.58285373, 7.02081898, 6.46815523,
- 5.98089120, 5.81686657, 5.53321815, 5.25477007, 11.02204549,
- 10.15679528, 9.35167836, 9.06926079, 8.97241155, 8.90092807,
- 8.85984840, 8.81736827, 8.79317710, 7.89969626, 8.80588454,
- 8.42439218, 8.54289262, 8.47583370, 8.45090888, 8.47339339,
- 7.83525634, 8.20702843, 7.70559063, 7.32755997, 7.03887381,
- 6.68978720, 6.05450052, 5.88752022, 5.70661499, 5.78450695,
- 7.79780729, 7.26443867, 6.78151984, 6.67883169, 6.39024318,
- 6.09527958, 11.79156076, 11.10997644, 9.51377795, 8.67197068,
- 8.77140725, 8.65402716, 8.53923501, 8.85024712
- }; // atomic / values
-
- /*
- covalent radii (taken from Pyykko and Atsumi, Chem. Eur. J. 15, 2009, 188-197)
- values for metals decreased by 10 %
- ! data rcov/
- ! . 0.32, 0.46, 1.20, 0.94, 0.77, 0.75, 0.71, 0.63, 0.64, 0.67
- ! ., 1.40, 1.25, 1.13, 1.04, 1.10, 1.02, 0.99, 0.96, 1.76, 1.54
- ! ., 1.33, 1.22, 1.21, 1.10, 1.07, 1.04, 1.00, 0.99, 1.01, 1.09
- ! ., 1.12, 1.09, 1.15, 1.10, 1.14, 1.17, 1.89, 1.67, 1.47, 1.39
- ! ., 1.32, 1.24, 1.15, 1.13, 1.13, 1.08, 1.15, 1.23, 1.28, 1.26
- ! ., 1.26, 1.23, 1.32, 1.31, 2.09, 1.76, 1.62, 1.47, 1.58, 1.57
- ! ., 1.56, 1.55, 1.51, 1.52, 1.51, 1.50, 1.49, 1.49, 1.48, 1.53
- ! ., 1.46, 1.37, 1.31, 1.23, 1.18, 1.16, 1.11, 1.12, 1.13, 1.32
- ! ., 1.30, 1.30, 1.36, 1.31, 1.38, 1.42, 2.01, 1.81, 1.67, 1.58
- ! ., 1.52, 1.53, 1.54, 1.55 /
-
- these new data are scaled with k2=4./3. and converted a_0 via
- autoang=0.52917726d0
- */
-
- double rcov_ref[94] = {
- 0.80628308, 1.15903197, 3.02356173, 2.36845659, 1.94011865,
- 1.88972601, 1.78894056, 1.58736983, 1.61256616, 1.68815527,
- 3.52748848, 3.14954334, 2.84718717, 2.62041997, 2.77159820,
- 2.57002732, 2.49443835, 2.41884923, 4.43455700, 3.88023730,
- 3.35111422, 3.07395437, 3.04875805, 2.77159820, 2.69600923,
- 2.62041997, 2.51963467, 2.49443835, 2.54483100, 2.74640188,
- 2.82199085, 2.74640188, 2.89757982, 2.77159820, 2.87238349,
- 2.94797246, 4.76210950, 4.20778980, 3.70386304, 3.50229216,
- 3.32591790, 3.12434702, 2.89757982, 2.84718717, 2.84718717,
- 2.72120556, 2.89757982, 3.09915070, 3.22513231, 3.17473967,
- 3.17473967, 3.09915070, 3.32591790, 3.30072128, 5.26603625,
- 4.43455700, 4.08180818, 3.70386304, 3.98102289, 3.95582657,
- 3.93062995, 3.90543362, 3.80464833, 3.82984466, 3.80464833,
- 3.77945201, 3.75425569, 3.75425569, 3.72905937, 3.85504098,
- 3.67866672, 3.45189952, 3.30072128, 3.09915070, 2.97316878,
- 2.92277614, 2.79679452, 2.82199085, 2.84718717, 3.32591790,
- 3.27552496, 3.27552496, 3.42670319, 3.30072128, 3.47709584,
- 3.57788113, 5.06446567, 4.56053862, 4.20778980, 3.98102289,
- 3.82984466, 3.85504098, 3.88023730, 3.90543362
- }; // covalent radii
-
- for (int i = 0; i < ntypes; i++) {
- r2r4[i+1] = r2r4_ref[atomic_numbers[i]-1];
- rcov[i+1] = rcov_ref[atomic_numbers[i]-1];
- }
-
- // set r0ab
- read_r0ab(atomic_numbers, ntypes);
-
- // read c6ab
- read_c6ab(atomic_numbers, ntypes);
-
- free(atomic_numbers);
-}
-
-/* ----------------------------------------------------------------------
- Get derivative of C6 w.r.t. CN (used in PairD3::compute)
-
- C6 = C6(CN_A, CN_B) == W(CN_A, CN_B) / Z(CN_A, CN_B)
-
- This gives below from chain rule:
- d(C6)/dr = d(C6)/d(CN_A) * d(CN_A)/dr + d(C6)/d(CN_B) * d(CN_B)/dr
-
- So we can pre-calculate the d(C6)/d(CN_A), d(C6)/d(CN_B) part.
-
- d(C6)/d(CN_i) = (dW/d(CN_i) * Z - W * dZ/d(CN_i)) / (W * W)
- W : "denominator"
- Z : "numerator"
- dW/d(CN_i) : "d_denominator_i"
- dZ/d(CN_j) : "d_numerator_j"
-
- Z = Sum( L_ij(CN_A, CN_B) * C6_ref(CN_A_i, CN_B_j) ) over i, j
- W = Sum( L_ij(CN_A, CN_B) ) over i, j
-
- And the resulting derivative term is saved into
- "dc6_iji_tot", "dc6_ijj_tot" array,
- where we can find the value of d(C6)/d(CN_i)
- by knowing the index of "iat", and "jat". ("idx_linij")
-
- Also, c6 values will also be saved into "c6_ij_tot" array.
-
- Here, as we only interested in *pair* of atoms, assume "iat" >= "jat".
- Then "idx_linij" = "jat + (iat + 1) * iat / 2" have the order below.
-
- idx_linij | j = 0 j = 1 j = 2 j = 3 ...
----------------------------------------------
- i = 0 | 0
- i = 1 | 1 2
- i = 2 | 3 4 5
- i = 3 | 6 7 8 9
- ... | ... ... ... ... ...
-
-------------------------------------------------------------------------- */
-
-__global__ void kernel_get_dC6_dCNij(
- int maxij, float K3,
- double *cn, int *mxc, float *****c6ab, int *type,
- float *c6_ij_tot, float *dc6_iji_tot, float *dc6_ijj_tot
-) {
- int iter = blockIdx.x * blockDim.x + threadIdx.x;
-
- if (iter < maxij) {
- int iat, jat;
- ij_at_linij(iter, iat, jat);
-
- const int atomtype_i = type[iat];
- const int atomtype_j = type[jat];
-
- const float cni = cn[iat];
- const int mxci = mxc[atomtype_i];
- const float cnj = cn[jat];
- const int mxcj = mxc[atomtype_j];
-
- float c6mem = -1e99f;
- float r_save = 9999.0f;
- double numerator = 0.0;
- double denominator = 0.0;
- double d_numerator_i = 0.0;
- double d_denominator_i = 0.0;
- double d_numerator_j = 0.0;
- double d_denominator_j = 0.0;
-
- for (int a = 0; a < mxci; a++) {
- for (int b = 0; b < mxcj; b++) {
- float c6ref = c6ab[atomtype_i][atomtype_j][a][b][0];
-
- if (c6ref > 0.0f) {
- float cn_refi = c6ab[atomtype_i][atomtype_j][a][b][1];
- float cn_refj = c6ab[atomtype_i][atomtype_j][a][b][2];
-
- float r = (cn_refi - cni) * (cn_refi - cni) + (cn_refj - cnj) * (cn_refj - cnj);
- if (r < r_save) {
- r_save = r;
- c6mem = c6ref;
- }
-
- double expterm = exp(static_cast(K3) * static_cast(r)); // must be double
- numerator += c6ref * expterm;
- denominator += expterm;
-
- expterm *= 2.0f * K3;
-
- double term = expterm * (cni - cn_refi);
- d_numerator_i += c6ref * term;
- d_denominator_i += term;
-
- term = expterm * (cnj - cn_refj);
- d_numerator_j += c6ref * term;
- d_denominator_j += term;
- }
- }
- }
-
- if (denominator > 1e-99) {
- const double denominator_rc = 1.0 / denominator; // must be double
- const double unit_frac = numerator * denominator_rc;
- c6_ij_tot[iter] = unit_frac;
- dc6_iji_tot[iter] = denominator_rc * fma(unit_frac, -d_denominator_i, d_numerator_i); // must be double
- dc6_ijj_tot[iter] = denominator_rc * fma(unit_frac, -d_denominator_j, d_numerator_j); // must be double
- //const double denominator_rc = 1.0 / denominator;
- //const float unit_frac = numerator * denominator_rc;
- //c6_ij_tot[iter] = unit_frac;
- //dc6_iji_tot[iter] = \
- static_cast(d_numerator_i * denominator_rc) - static_cast(d_denominator_i * denominator_rc) * unit_frac;
- //dc6_ijj_tot[iter] = \
- static_cast(d_numerator_j * denominator_rc) - static_cast(d_denominator_j * denominator_rc) * unit_frac;
- }
- else {
- c6_ij_tot[iter] = c6mem;
- dc6_iji_tot[iter] = 0.0f;
- dc6_ijj_tot[iter] = 0.0f;
- }
- }
-}
-
-void PairD3::get_dC6_dCNij() {
- int n = atom->natoms;
- int maxij = n * (n + 1) / 2;
-
- //START_CUDA_TIMER();
-
- int threadsPerBlock = 128;
- int blocksPerGrid = (maxij + threadsPerBlock - 1) / threadsPerBlock;
- kernel_get_dC6_dCNij<<>>(
- maxij, K3,
- cn, mxc, c6ab, atomtype,
- c6_ij_tot, dc6_iji_tot, dc6_ijj_tot
- );
- cudaDeviceSynchronize();
-
- //STOP_CUDA_TIMER("get_dC6dCNij");
-}
-
-/* ----------------------------------------------------------------------
- Get lattice vectors (used in PairD3::compute)
-
- 1) Save lattice vectors into "lat_v_1", "lat_v_2", "lat_v_3"
- 2) Calculate repetition criteria for vdw, cn
- 3) precaluclate tau (xyz shift due to cell repetition)
-
-------------------------------------------------------------------------- */
-
-void PairD3::set_lattice_vectors() {
- double boxxlo = domain->boxlo[0];
- double boxxhi = domain->boxhi[0];
- double boxylo = domain->boxlo[1];
- double boxyhi = domain->boxhi[1];
- double boxzlo = domain->boxlo[2];
- double boxzhi = domain->boxhi[2];
- double xy = domain->xy;
- double xz = domain->xz;
- double yz = domain->yz;
-
- lat_v_1[0] = (boxxhi - boxxlo) / AU_TO_ANG;
- lat_v_1[1] = 0.0;
- lat_v_1[2] = 0.0;
- lat_v_2[0] = xy / AU_TO_ANG;
- lat_v_2[1] = (boxyhi - boxylo) / AU_TO_ANG;
- lat_v_2[2] = 0.0;
- lat_v_3[0] = xz / AU_TO_ANG;
- lat_v_3[1] = yz / AU_TO_ANG;
- lat_v_3[2] = (boxzhi - boxzlo) / AU_TO_ANG;
-
- int vdwrx_save = 2 * rep_vdw[0] + 1;
- int vdwry_save = 2 * rep_vdw[1] + 1;
- int vdwrz_save = 2 * rep_vdw[2] + 1;
- int cnrx_save = 2 * rep_cn[0] + 1;
- int cnry_save = 2 * rep_cn[1] + 1;
- int cnrz_save = 2 * rep_cn[2] + 1;
-
- set_lattice_repetition_criteria(rthr, rep_vdw);
- set_lattice_repetition_criteria(cnthr, rep_cn);
-
- int vdw_range_x = 2 * rep_vdw[0] + 1;
- int vdw_range_y = 2 * rep_vdw[1] + 1;
- int vdw_range_z = 2 * rep_vdw[2] + 1;
- int tau_loop_size_vdw = vdw_range_x * vdw_range_y * vdw_range_z * 3;
- if (tau_loop_size_vdw != tau_idx_vdw_total_size) {
- if (tau_idx_vdw != nullptr) {
- for (int i = 0; i < vdwrx_save; i++) {
- for (int j = 0; j < vdwry_save; j++) {
- for (int k = 0; k < vdwrz_save; k++) {
- cudaFree(tau_vdw[i][j][k]);
- }
- cudaFree(tau_vdw[i][j]);
- }
- cudaFree(tau_vdw[i]);
- }
- cudaFree(tau_vdw);
- cudaFree(tau_idx_vdw);
- }
- tau_idx_vdw_total_size = tau_loop_size_vdw;
- cudaMallocManaged(&tau_vdw, vdw_range_x * sizeof(float***));
- for (int i = 0; i < vdw_range_x; i++) {
- cudaMallocManaged(&tau_vdw[i], vdw_range_y * sizeof(float**));
- for (int j = 0; j < vdw_range_y; j++) {
- cudaMallocManaged(&tau_vdw[i][j], vdw_range_z * sizeof(float*));
- for (int k = 0; k < vdw_range_z; k++) {
- cudaMallocManaged(&tau_vdw[i][j][k], 3 * sizeof(float));
- }
- }
- }
- cudaMallocManaged(&tau_idx_vdw, tau_idx_vdw_total_size * sizeof(int));
- }
-
- int cn_range_x = 2 * rep_cn[0] + 1;
- int cn_range_y = 2 * rep_cn[1] + 1;
- int cn_range_z = 2 * rep_cn[2] + 1;
- int tau_loop_size_cn = cn_range_x * cn_range_y * cn_range_z * 3;
- if (tau_loop_size_cn != tau_idx_cn_total_size) {
- if (tau_idx_cn != nullptr) {
- for (int i = 0; i < cnrx_save; i++) {
- for (int j = 0; j < cnry_save; j++) {
- for (int k = 0; k < cnrz_save; k++) {
- cudaFree(tau_cn[i][j][k]);
- }
- cudaFree(tau_cn[i][j]);
- }
- cudaFree(tau_cn[i]);
- }
- cudaFree(tau_cn);
- cudaFree(tau_idx_cn);
- }
- tau_idx_cn_total_size = tau_loop_size_cn;
- cudaMallocManaged(&tau_cn, cn_range_x * sizeof(float***));
- for (int i = 0; i < cn_range_x; i++) {
- cudaMallocManaged(&tau_cn[i], cn_range_y * sizeof(float**));
- for (int j = 0; j < cn_range_y; j++) {
- cudaMallocManaged(&tau_cn[i][j], cn_range_z * sizeof(float*));
- for (int k = 0; k < cn_range_z; k++) {
- cudaMallocManaged(&tau_cn[i][j][k], 3 * sizeof(float));
- }
- }
- }
- cudaMallocManaged(&tau_idx_cn, tau_idx_cn_total_size * sizeof(int));
- }
-}
-
-/* ----------------------------------------------------------------------
- Set repetition criteria (used in PairD3::compute)
-
- Needed as Periodic Boundary Condition should be considered.
-
- As the cell may *not* be orthorhombic,
- the dot product should be used between x/y/z direction and
- corresponding cross product vector.
-------------------------------------------------------------------------- */
-
-void PairD3::set_lattice_repetition_criteria(float r_threshold, int* rep_v) {
- double r_cutoff = sqrt(r_threshold);
- double lat_cp_12[3], lat_cp_23[3], lat_cp_31[3];
- double cos_value;
-
- MathExtra::cross3(lat_v_1, lat_v_2, lat_cp_12);
- MathExtra::cross3(lat_v_2, lat_v_3, lat_cp_23);
- MathExtra::cross3(lat_v_3, lat_v_1, lat_cp_31);
-
- cos_value = MathExtra::dot3(lat_cp_23, lat_v_1) / MathExtra::len3(lat_cp_23);
- rep_v[0] = static_cast(std::abs(r_cutoff / cos_value)) + 1;
- cos_value = MathExtra::dot3(lat_cp_31, lat_v_2) / MathExtra::len3(lat_cp_31);
- rep_v[1] = static_cast(std::abs(r_cutoff / cos_value)) + 1;
- cos_value = MathExtra::dot3(lat_cp_12, lat_v_3) / MathExtra::len3(lat_cp_12);
- rep_v[2] = static_cast(std::abs(r_cutoff / cos_value)) + 1;
-
- if (domain->xperiodic == 0) { rep_v[0] = 0; }
- if (domain->yperiodic == 0) { rep_v[1] = 0; }
- if (domain->zperiodic == 0) { rep_v[2] = 0; }
-}
-
-/* ----------------------------------------------------------------------
- Calculate Coordination Number (used in PairD3::compute)
-------------------------------------------------------------------------- */
-
-__global__ void kernel_get_coordination_number(
- int maxij, int maxtau, float cnthr, float K1,
- float *rcov, int *rep_cn, float ****tau_cn, int *tau_idx_cn, int *type, float **x,
- double *cn
-) {
- int iter = blockIdx.x * blockDim.x + threadIdx.x;
-
- if (iter < maxij) {
- int iat, jat;
- ij_at_linij(iter, iat, jat);
-
- float cn_local = 0.0f;
-
- if (iat == jat) {
- const float rcov_sum = rcov[type[iat]] * 2.0f;
- for (int k = maxtau - 1; k >= 0; k -= 3) {
- const int idx1 = tau_idx_cn[k-2];
- const int idx2 = tau_idx_cn[k-1];
- const int idx3 = tau_idx_cn[k];
- if (idx1 == rep_cn[0] && idx2 == rep_cn[1] && idx3 == rep_cn[2]) { continue; }
- const float rx = tau_cn[idx1][idx2][idx3][0];
- const float ry = tau_cn[idx1][idx2][idx3][1];
- const float rz = tau_cn[idx1][idx2][idx3][2];
- const float r2 = rx * rx + ry * ry + rz * rz;
- if (r2 <= cnthr) {
- const float r_rc = rsqrtf(r2);
- const float damp = 1.0f / (1.0f + expf(-K1 * ((rcov_sum * r_rc) - 1.0f)));
- cn_local += damp;
- }
- }
- atomicAdd(&cn[iat], cn_local);
- }
-
- else {
- const float rcov_sum = rcov[type[iat]] + rcov[type[jat]];
- for (int k = maxtau - 1; k >= 0; k -= 3) {
- const int idx1 = tau_idx_cn[k-2];
- const int idx2 = tau_idx_cn[k-1];
- const int idx3 = tau_idx_cn[k];
- const float rx = x[jat][0] - x[iat][0] + tau_cn[idx1][idx2][idx3][0];
- const float ry = x[jat][1] - x[iat][1] + tau_cn[idx1][idx2][idx3][1];
- const float rz = x[jat][2] - x[iat][2] + tau_cn[idx1][idx2][idx3][2];
- const float r2 = rx * rx + ry * ry + rz * rz;
- if (r2 <= cnthr) {
- const float r_rc = rsqrtf(r2);
- const float damp = 1.0f / (1.0f + expf(-K1 * ((rcov_sum * r_rc) - 1.0f)));
- cn_local += damp;
- }
- }
- atomicAdd(&cn[iat], cn_local);
- atomicAdd(&cn[jat], cn_local);
- }
- }
-}
-
-void PairD3::get_coordination_number() {
- int n = atom->natoms;
- int maxij = n * (n + 1) / 2;
- int maxtau = tau_idx_cn_total_size;
-
- for (int i = 0; i < n; i++) {
- cn[i] = 0.0;
- }
-
- //START_CUDA_TIMER();
-
- int threadsPerBlock = 128;
- int blocksPerGrid = (maxij + threadsPerBlock - 1) / threadsPerBlock;
- kernel_get_coordination_number<<>>(
- maxij, maxtau, cnthr, K1,
- rcov, rep_cn, tau_cn, tau_idx_cn, atomtype, x,
- cn
- );
- cudaDeviceSynchronize();
-
- //STOP_CUDA_TIMER("get_coord");
-}
-
-/* ----------------------------------------------------------------------
- reallcate memory if the number of atoms has changed (used in PairD3::compute)
-------------------------------------------------------------------------- */
-
-void PairD3::reallocate_arrays() {
- /* -------------- Destroy previous arrays -------------- */
- cudaFree(cn);
- for (int i = 0; i < n_save; i++) { cudaFree(x[i]); }; cudaFree(x);
- cudaFree(dc6i);
- for (int i = 0; i < n_save; i++) { cudaFree(f[i]); }; cudaFree(f);
-
- cudaFree(dc6_iji_tot);
- cudaFree(dc6_ijj_tot);
- cudaFree(c6_ij_tot);
-
- cudaFree(atomtype);
- /* -------------- Destroy previous arrays -------------- */
-
- /* -------------- Create new arrays -------------- */
- int n = atom->natoms;
- n_save = n;
-
- cudaMallocManaged(&cn, n * sizeof(double));
- cudaMallocManaged(&x, n * sizeof(float*)); for (int i = 0; i < n; i++) { cudaMallocManaged(&x[i], 3 * sizeof(float)); }
- cudaMallocManaged(&dc6i, n * sizeof(double));
- cudaMallocManaged(&f, n * sizeof(double*)); for (int i = 0; i < n; i++) { cudaMallocManaged(&f[i], 3 * sizeof(double)); }
-
- int n_ij_combination = n * (n + 1) / 2;
- cudaMallocManaged(&dc6_iji_tot, n_ij_combination * sizeof(float));
- cudaMallocManaged(&dc6_ijj_tot, n_ij_combination * sizeof(float));
- cudaMallocManaged(&c6_ij_tot, n_ij_combination * sizeof(float));
-
- cudaMallocManaged(&atomtype, n * sizeof(int));
- /* -------------- Create new arrays -------------- */
-}
-
-/* ----------------------------------------------------------------------
- Initialize atomic positions & types (used in PairD3::compute)
-
- As the default xyz from lammps does not assure that atoms are within unit cell,
- this function shifts atoms into the unit cell.
-------------------------------------------------------------------------- */
-
-void PairD3::load_atom_info() {
- double lat[3][3];
- lat[0][0] = lat_v_1[0];
- lat[0][1] = lat_v_2[0];
- lat[0][2] = lat_v_3[0];
- lat[1][0] = lat_v_1[1];
- lat[1][1] = lat_v_2[1];
- lat[1][2] = lat_v_3[1];
- lat[2][0] = lat_v_1[2];
- lat[2][1] = lat_v_2[2];
- lat[2][2] = lat_v_3[2];
-
- double det = lat[0][0] * lat[1][1] * lat[2][2]
- + lat[0][1] * lat[1][2] * lat[2][0]
- + lat[0][2] * lat[1][0] * lat[2][1]
- - lat[0][2] * lat[1][1] * lat[2][0]
- - lat[0][1] * lat[1][0] * lat[2][2]
- - lat[0][0] * lat[1][2] * lat[2][1];
-
- double lat_inv[3][3];
- lat_inv[0][0] = (lat[1][1] * lat[2][2] - lat[1][2] * lat[2][1]) / det;
- lat_inv[1][0] = (lat[1][2] * lat[2][0] - lat[1][0] * lat[2][2]) / det;
- lat_inv[2][0] = (lat[1][0] * lat[2][1] - lat[1][1] * lat[2][0]) / det;
- lat_inv[0][1] = (lat[0][2] * lat[2][1] - lat[0][1] * lat[2][2]) / det;
- lat_inv[1][1] = (lat[0][0] * lat[2][2] - lat[0][2] * lat[2][0]) / det;
- lat_inv[2][1] = (lat[0][1] * lat[2][0] - lat[0][0] * lat[2][1]) / det;
- lat_inv[0][2] = (lat[0][1] * lat[1][2] - lat[0][2] * lat[1][1]) / det;
- lat_inv[1][2] = (lat[0][2] * lat[1][0] - lat[0][0] * lat[1][2]) / det;
- lat_inv[2][2] = (lat[0][0] * lat[1][1] - lat[0][1] * lat[1][0]) / det;
-
- double a[3] = { 0.0 };
- for (int iat = 0; iat < atom->natoms; iat++) {
- for (int i = 0; i < 3; i++) {
- a[i] = lat_inv[i][0] * (atom->x)[iat][0] / AU_TO_ANG +
- lat_inv[i][1] * (atom->x)[iat][1] / AU_TO_ANG +
- lat_inv[i][2] * (atom->x)[iat][2] / AU_TO_ANG;
- a[i] -= floor(a[i]); // replaces the code below
- //if (a[i] > 1) { while (a[i] > 1) { a[i]--; } }
- //else if (a[i] < 0) { while (a[i] < 0) { a[i]++; } }
- }
-
- for (int i = 0; i < 3; i++) {
- x[iat][i] = (lat[i][0] * a[0] + lat[i][1] * a[1] + lat[i][2] * a[2]);
- }
- }
-}
-
-/* ----------------------------------------------------------------------
- Precalculate tau array
-------------------------------------------------------------------------- */
-
-void PairD3::precalculate_tau_array() {
- int xlim = rep_vdw[0];
- int ylim = rep_vdw[1];
- int zlim = rep_vdw[2];
-
- int index = 0;
- for (int taux = -xlim; taux <= xlim; taux++) {
- for (int tauy = -ylim; tauy <= ylim; tauy++) {
- for (int tauz = -zlim; tauz <= zlim; tauz++) {
- tau_vdw[taux + xlim][tauy + ylim][tauz + zlim][0] = lat_v_1[0] * taux + lat_v_2[0] * tauy + lat_v_3[0] * tauz;
- tau_vdw[taux + xlim][tauy + ylim][tauz + zlim][1] = lat_v_1[1] * taux + lat_v_2[1] * tauy + lat_v_3[1] * tauz;
- tau_vdw[taux + xlim][tauy + ylim][tauz + zlim][2] = lat_v_1[2] * taux + lat_v_2[2] * tauy + lat_v_3[2] * tauz;
- tau_idx_vdw[index++] = taux + xlim;
- tau_idx_vdw[index++] = tauy + ylim;
- tau_idx_vdw[index++] = tauz + zlim;
- }
- }
- }
-
- xlim = rep_cn[0];
- ylim = rep_cn[1];
- zlim = rep_cn[2];
-
- index = 0;
- for (int taux = -xlim; taux <= xlim; taux++) {
- for (int tauy = -ylim; tauy <= ylim; tauy++) {
- for (int tauz = -zlim; tauz <= zlim; tauz++) {
- tau_cn[taux + xlim][tauy + ylim][tauz + zlim][0] = lat_v_1[0] * taux + lat_v_2[0] * tauy + lat_v_3[0] * tauz;
- tau_cn[taux + xlim][tauy + ylim][tauz + zlim][1] = lat_v_1[1] * taux + lat_v_2[1] * tauy + lat_v_3[1] * tauz;
- tau_cn[taux + xlim][tauy + ylim][tauz + zlim][2] = lat_v_1[2] * taux + lat_v_2[2] * tauy + lat_v_3[2] * tauz;
- tau_idx_cn[index++] = taux + xlim;
- tau_idx_cn[index++] = tauy + ylim;
- tau_idx_cn[index++] = tauz + zlim;
- }
- }
- }
-}
-
-/* ----------------------------------------------------------------------
- Get forces (Zero damping)
-------------------------------------------------------------------------- */
-
-__global__ void kernel_get_forces_without_dC6_zero(
- int maxij, int maxtau, float rthr, float s6, float s8, float a1, float a2, float alp6, float alp8,
- float *r2r4, float **r0ab, int *rep_vdw, float ****tau_vdw, int *tau_idx_vdw, int *type, float **x,
- float *c6_ij_tot, float *dc6_iji_tot, float *dc6_ijj_tot,
- double *dc6i, double *disp, double **f, double **sigma
-) {
- int iter = blockIdx.x * blockDim.x + threadIdx.x;
-
- __shared__ float sigma_00[128];
- __shared__ float sigma_01[128];
- __shared__ float sigma_02[128];
- __shared__ float sigma_10[128];
- __shared__ float sigma_11[128];
- __shared__ float sigma_12[128];
- __shared__ float sigma_20[128];
- __shared__ float sigma_21[128];
- __shared__ float sigma_22[128];
- __shared__ float disp_shared[128];
-
- float sigma_local_00 = 0.0f;
- float sigma_local_01 = 0.0f;
- float sigma_local_02 = 0.0f;
- float sigma_local_10 = 0.0f;
- float sigma_local_11 = 0.0f;
- float sigma_local_12 = 0.0f;
- float sigma_local_20 = 0.0f;
- float sigma_local_21 = 0.0f;
- float sigma_local_22 = 0.0f;
- float disp_local = 0.0f;
-
- if (iter < maxij) {
- int iat, jat;
- ij_at_linij(iter, iat, jat);
-
- float f_local[3] = { 0.0f };
- float dc6i_local_i = 0.0f;
- float dc6i_local_j = 0.0f;
-
- const float c6 = c6_ij_tot[iter];
- const float dc6iji = dc6_iji_tot[iter];
- const float dc6ijj = dc6_ijj_tot[iter];
-
- if (iat == jat) {
- const int atomtype_i = type[iat];
- const float r0 = r0ab[atomtype_i][atomtype_i];
- const float unit_r2r4 = r2r4[atomtype_i];
- const float r42 = unit_r2r4 * unit_r2r4;
- const float unit_a1 = (a1 * r0);
- const float unit_a2 = (a2 * r0);
- const float s8r42 = s8 * r42;
-
- for (int k = maxtau - 1; k >= 0; k -= 3) {
- const int idx1 = tau_idx_vdw[k-2];
- const int idx2 = tau_idx_vdw[k-1];
- const int idx3 = tau_idx_vdw[k];
-
- if (idx1 == rep_vdw[0] && idx2 == rep_vdw[1] && idx3 == rep_vdw[2]) { continue; }
- const float rij[3] = {
- tau_vdw[idx1][idx2][idx3][0],
- tau_vdw[idx1][idx2][idx3][1],
- tau_vdw[idx1][idx2][idx3][2]
- };
- const float r2 = lensq3(rij);
- if (r2 > rthr) { continue; }
-
- const float r_rc = rsqrtf(r2);
- float unit_rc_a1 = unit_a1 * r_rc;
- float t6 = unit_rc_a1 * unit_rc_a1; // ^2
- t6 *= unit_rc_a1; // ^3
- t6 *= t6; // ^6
- t6 *= unit_rc_a1; // ^7
- t6 *= t6; // ^14
- const float damp6 = 1.0f / fmaf(t6, 6.0f, 1.0f);
- float unit_rc_a2 = unit_a2 * r_rc;
- float t8 = unit_rc_a2 * unit_rc_a2; // ^2
- t8 *= t8; // ^4
- t8 *= t8; // ^8
- t8 *= t8; // ^16
- const float damp8 = 1.0f / fmaf(t8, 6.0f, 1.0f);
- const float r2_rc = r_rc * r_rc; // 1.0 / r2
- const float r6_rc = r2_rc * r2_rc * r2_rc;
- const float r8_rc = r6_rc * r2_rc;
- const float x1 = 3.0f * c6 * r8_rc * fmaf(r2_rc, s8r42 * damp8 * fmaf(3.0f * alp8 * t8, damp8, -4.0f), s6 * damp6 * fmaf(alp6 * t6, damp6, -1.0f));
- //const float x1 = 0.5 * 6.0 * c6 * r8_rc * (s6 * damp6 * (14.0 * t6 * damp6 - 1.0) + s8r42 * r2_rc * damp8 * (48.0 * t8 * damp8 - 4.0));
- //3.0 * alp6 = 48.0
-
- const float vec[3] = {
- x1 * rij[0],
- x1 * rij[1],
- x1 * rij[2]
- };
-
- sigma_local_00 += vec[0] * rij[0];
- sigma_local_01 += vec[0] * rij[1];
- sigma_local_02 += vec[0] * rij[2];
- sigma_local_10 += vec[1] * rij[0];
- sigma_local_11 += vec[1] * rij[1];
- sigma_local_12 += vec[1] * rij[2];
- sigma_local_20 += vec[2] * rij[0];
- sigma_local_21 += vec[2] * rij[1];
- sigma_local_22 += vec[2] * rij[2];
-
- const float dc6_rest = 0.5f * r6_rc * fmaf(3.0f * r2_rc, s8r42 * damp8, s6 * damp6);
- //const float dc6_rest = 0.5 * r6_rc * (s6 * damp6 + 3.0 * s8r42 * damp8 * r2_rc);
- disp_local -= dc6_rest * c6;
- dc6i_local_i += dc6_rest * dc6iji;
- dc6i_local_j += dc6_rest * dc6ijj;
- }
- atomicAdd(&dc6i[iat], dc6i_local_i);
- atomicAdd(&dc6i[jat], dc6i_local_j);
- }
-
- else {
- const int atomtype_i = type[iat];
- const int atomtype_j = type[jat];
- const float r0 = r0ab[atomtype_i][atomtype_j];
- const float r42 = r2r4[atomtype_i] * r2r4[atomtype_j];
- const float unit_a1 = (a1 * r0);
- const float unit_a2 = (a2 * r0);
- const float s8r42 = s8 * r42;
-
- for (int k = maxtau - 1; k >= 0; k -= 3) {
- const int idx1 = tau_idx_vdw[k-2];
- const int idx2 = tau_idx_vdw[k-1];
- const int idx3 = tau_idx_vdw[k];
-
- const float rij[3] = {
- x[jat][0] - x[iat][0] + tau_vdw[idx1][idx2][idx3][0],
- x[jat][1] - x[iat][1] + tau_vdw[idx1][idx2][idx3][1],
- x[jat][2] - x[iat][2] + tau_vdw[idx1][idx2][idx3][2]
- };
- const float r2 = lensq3(rij);
- if (r2 > rthr) { continue; }
-
- const float r_rc = rsqrtf(r2);
- float unit_rc_a1 = unit_a1 * r_rc;
- float t6 = unit_rc_a1 * unit_rc_a1; // ^2
- t6 *= unit_rc_a1; // ^3
- t6 *= t6; // ^6
- t6 *= unit_rc_a1; // ^7
- t6 *= t6; // ^14
- const float damp6 = 1.0f / fmaf(t6, 6.0f, 1.0f);
- float unit_rc_a2 = unit_a2 * r_rc;
- float t8 = unit_rc_a2 * unit_rc_a2; // ^2
- t8 *= t8; // ^4
- t8 *= t8; // ^8
- t8 *= t8; // ^16
- const float damp8 = 1.0f / fmaf(t8, 6.0f, 1.0f);
- const float r2_rc = r_rc * r_rc; // 1.0 / r2
- const float r6_rc = r2_rc * r2_rc * r2_rc;
- const float r8_rc = r6_rc * r2_rc;
- const float x1 = 6.0f * c6 * r8_rc * fmaf(r2_rc, s8r42 * damp8 * fmaf(3.0f * alp8 * t8, damp8, -4.0f), s6 * damp6 * fmaf(alp6 * t6, damp6, -1.0f));
- //const float x1 = 6.0 * c6 * r8_rc * (s6 * damp6 * (14.0 * t6 * damp6 - 1.0) + s8r42 * r2_rc * damp8 * (48.0 * t8 * damp8 - 4.0));
- //3.0 * alp6 = 48.0
-
- const float vec[3] = {
- x1 * rij[0],
- x1 * rij[1],
- x1 * rij[2]
- };
-
- f_local[0] -= vec[0];
- f_local[1] -= vec[1];
- f_local[2] -= vec[2];
-
- sigma_local_00 += vec[0] * rij[0];
- sigma_local_01 += vec[0] * rij[1];
- sigma_local_02 += vec[0] * rij[2];
- sigma_local_10 += vec[1] * rij[0];
- sigma_local_11 += vec[1] * rij[1];
- sigma_local_12 += vec[1] * rij[2];
- sigma_local_20 += vec[2] * rij[0];
- sigma_local_21 += vec[2] * rij[1];
- sigma_local_22 += vec[2] * rij[2];
-
- const float dc6_rest = r6_rc * fmaf(3.0f * r2_rc, s8r42 * damp8, s6 * damp6);
- //const float dc6_rest = r6_rc * (s6 * damp6 + 3.0 * s8r42 * damp8 * r2_rc);
- disp_local -= dc6_rest * c6;
- dc6i_local_i += dc6_rest * dc6iji;
- dc6i_local_j += dc6_rest * dc6ijj;
- }
- atomicAdd(&dc6i[iat], dc6i_local_i);
- atomicAdd(&dc6i[jat], dc6i_local_j);
- atomicAdd(&f[iat][0], f_local[0]);
- atomicAdd(&f[iat][1], f_local[1]);
- atomicAdd(&f[iat][2], f_local[2]);
- atomicAdd(&f[jat][0], -f_local[0]);
- atomicAdd(&f[jat][1], -f_local[1]);
- atomicAdd(&f[jat][2], -f_local[2]);
- }
- }
-
- sigma_00[threadIdx.x] = sigma_local_00;
- sigma_01[threadIdx.x] = sigma_local_01;
- sigma_02[threadIdx.x] = sigma_local_02;
- sigma_10[threadIdx.x] = sigma_local_10;
- sigma_11[threadIdx.x] = sigma_local_11;
- sigma_12[threadIdx.x] = sigma_local_12;
- sigma_20[threadIdx.x] = sigma_local_20;
- sigma_21[threadIdx.x] = sigma_local_21;
- sigma_22[threadIdx.x] = sigma_local_22;
- disp_shared[threadIdx.x] = disp_local;
- __syncthreads();
-
- for (int s=blockDim.x/2; s>0; s>>=1) {
- if (threadIdx.x < s) {
- sigma_00[threadIdx.x] += sigma_00[threadIdx.x + s];
- sigma_01[threadIdx.x] += sigma_01[threadIdx.x + s];
- sigma_02[threadIdx.x] += sigma_02[threadIdx.x + s];
- sigma_10[threadIdx.x] += sigma_10[threadIdx.x + s];
- sigma_11[threadIdx.x] += sigma_11[threadIdx.x + s];
- sigma_12[threadIdx.x] += sigma_12[threadIdx.x + s];
- sigma_20[threadIdx.x] += sigma_20[threadIdx.x + s];
- sigma_21[threadIdx.x] += sigma_21[threadIdx.x + s];
- sigma_22[threadIdx.x] += sigma_22[threadIdx.x + s];
- disp_shared[threadIdx.x] += disp_shared[threadIdx.x + s];
- }
- __syncthreads();
- }
-
- if (threadIdx.x == 0) {
- atomicAdd(&sigma[0][0], sigma_00[0]);
- atomicAdd(&sigma[0][1], sigma_01[0]);
- atomicAdd(&sigma[0][2], sigma_02[0]);
- atomicAdd(&sigma[1][0], sigma_10[0]);
- atomicAdd(&sigma[1][1], sigma_11[0]);
- atomicAdd(&sigma[1][2], sigma_12[0]);
- atomicAdd(&sigma[2][0], sigma_20[0]);
- atomicAdd(&sigma[2][1], sigma_21[0]);
- atomicAdd(&sigma[2][2], sigma_22[0]);
- atomicAdd(disp, disp_shared[0]);
- }
-}
-
-void PairD3::get_forces_without_dC6_zero() {
- int n = atom->natoms;
- int maxij = n * (n + 1) / 2;
- int maxtau = tau_idx_vdw_total_size;
-
- *disp = 0.0;
-
- for (int dim = 0; dim < n; dim++) { dc6i[dim] = 0.0; }
-
- for (int i = 0; i < n; i++) {
- for (int j = 0; j < 3; j++) {
- f[i][j] = 0.0;
- }
- }
-
- for (int ii = 0; ii < 3; ii++) {
- for (int jj = 0; jj < 3; jj++) {
- sigma[ii][jj] = 0.0;
- }
- }
-
- //START_CUDA_TIMER();
-
- int threadsPerBlock = 128;
- int blocksPerGrid = (maxij + threadsPerBlock - 1) / threadsPerBlock;
- kernel_get_forces_without_dC6_zero<<>>(
- maxij, maxtau, rthr, s6, s8, a1, a2, alp6, alp8,
- r2r4, r0ab, rep_vdw, tau_vdw, tau_idx_vdw, atomtype, x,
- c6_ij_tot, dc6_iji_tot, dc6_ijj_tot,
- dc6i, disp, f, sigma
- );
- cudaDeviceSynchronize();
- disp_total = *disp;
-
- //STOP_CUDA_TIMER("get_forces_without");
-}
-
-__global__ void kernel_get_forces_without_dC6_bj(
- int maxij, int maxtau, float rthr, float s6, float s8, float a1, float a2,
- float *r2r4, int *rep_vdw, float ****tau_vdw, int *tau_idx_vdw, int *type, float **x,
- float *c6_ij_tot, float *dc6_iji_tot, float *dc6_ijj_tot,
- double *dc6i, double *disp, double **f, double **sigma
-) {
- int iter = blockIdx.x * blockDim.x + threadIdx.x;
-
- __shared__ float sigma_00[128];
- __shared__ float sigma_01[128];
- __shared__ float sigma_02[128];
- __shared__ float sigma_10[128];
- __shared__ float sigma_11[128];
- __shared__ float sigma_12[128];
- __shared__ float sigma_20[128];
- __shared__ float sigma_21[128];
- __shared__ float sigma_22[128];
- __shared__ float disp_shared[128];
-
- float sigma_local_00 = 0.0f;
- float sigma_local_01 = 0.0f;
- float sigma_local_02 = 0.0f;
- float sigma_local_10 = 0.0f;
- float sigma_local_11 = 0.0f;
- float sigma_local_12 = 0.0f;
- float sigma_local_20 = 0.0f;
- float sigma_local_21 = 0.0f;
- float sigma_local_22 = 0.0f;
- float disp_local = 0.0f;
-
- if (iter < maxij) {
- int iat, jat;
- ij_at_linij(iter, iat, jat);
-
- float f_local[3] = { 0.0f };
- float dc6i_local_i = 0.0f;
- float dc6i_local_j = 0.0f;
-
- const float c6 = c6_ij_tot[iter];
- const float dc6iji = dc6_iji_tot[iter];
- const float dc6ijj = dc6_ijj_tot[iter];
-
- if (iat == jat) {
- const float unit_r2r4 = r2r4[type[iat]];
- const float r42x3 = unit_r2r4 * unit_r2r4 * 3.0f;
- const float R0 = fmaf(a1, sqrtf(r42x3), a2);
- const float R0_2 = R0 * R0;
- const float R0_6 = R0_2 * R0_2 * R0_2;
- const float R0_8 = R0_6 * R0_2;
- const float s8r42x3 = s8 * r42x3;
-
- for (int k = maxtau - 1; k >= 0; k -= 3) {
- const int idx1 = tau_idx_vdw[k-2];
- const int idx2 = tau_idx_vdw[k-1];
- const int idx3 = tau_idx_vdw[k];
-
- if (idx1 == rep_vdw[0] && idx2 == rep_vdw[1] && idx3 == rep_vdw[2]) { continue; }
- const float rij[3] = {
- tau_vdw[idx1][idx2][idx3][0],
- tau_vdw[idx1][idx2][idx3][1],
- tau_vdw[idx1][idx2][idx3][2]
- };
- const float r2 = lensq3(rij);
- if (r2 > rthr) { continue; }
-
- const float r = sqrtf(r2);
- const float r5 = r2 * r2 * r;
- const float r7 = r5 * r2;
- const float t6_rc = 1.0f / fmaf(r5, r, R0_6);
- const float t8_rc = 1.0f / fmaf(r7, r, R0_8);
- const float t6_sqrc = t6_rc * t6_rc;
- const float t8_sqrc = t8_rc * t8_rc;
- const float x1 = -c6 * fmaf(4.0f * s8r42x3 * r7, t8_sqrc, 3.0f * s6 * r5 * t6_sqrc);
- //const float x1 = 0.5 * -c6 * (6.0 * s6 * r5 * t6_sqrc + 8.0 * s8r42x3 * r7 * t8_sqrc;
-
- const float r_rc = 1.0f / r; // rsqrt(r2)
- const float vec[3] = {
- x1 * rij[0] * r_rc,
- x1 * rij[1] * r_rc,
- x1 * rij[2] * r_rc
- };
-
- sigma_local_00 += vec[0] * rij[0];
- sigma_local_01 += vec[0] * rij[1];
- sigma_local_02 += vec[0] * rij[2];
- sigma_local_10 += vec[1] * rij[0];
- sigma_local_11 += vec[1] * rij[1];
- sigma_local_12 += vec[1] * rij[2];
- sigma_local_20 += vec[2] * rij[0];
- sigma_local_21 += vec[2] * rij[1];
- sigma_local_22 += vec[2] * rij[2];
-
- const float dc6_rest = 0.5f * fmaf(s8r42x3, t8_rc, s6 * t6_rc);
- //const float dc6_rest = 0.5 * s6 * t6_rc + s8r42x3 * t8_rc;
- disp_local -= dc6_rest * c6;
- dc6i_local_i += dc6_rest * dc6iji;
- dc6i_local_j += dc6_rest * dc6ijj;
- }
- atomicAdd(&dc6i[iat], dc6i_local_i);
- atomicAdd(&dc6i[jat], dc6i_local_j);
- }
-
- else {
- const float r42x3 = r2r4[type[iat]] * r2r4[type[jat]] * 3.0f;
- const float R0 = fmaf(a1, sqrtf(r42x3), a2);
- const float R0_2 = R0 * R0;
- const float R0_6 = R0_2 * R0_2 * R0_2;
- const float R0_8 = R0_6 * R0_2;
- const float s8r42x3 = s8 * r42x3;
-
- for (int k = maxtau - 1; k >= 0; k -= 3) {
- const int idx1 = tau_idx_vdw[k-2];
- const int idx2 = tau_idx_vdw[k-1];
- const int idx3 = tau_idx_vdw[k];
- const float rij[3] = {
- x[jat][0] - x[iat][0] + tau_vdw[idx1][idx2][idx3][0],
- x[jat][1] - x[iat][1] + tau_vdw[idx1][idx2][idx3][1],
- x[jat][2] - x[iat][2] + tau_vdw[idx1][idx2][idx3][2]
- };
- const float r2 = lensq3(rij);
- if (r2 > rthr) { continue; }
-
- const float r = sqrtf(r2);
- const float r5 = r2 * r2 * r;
- const float r7 = r5 * r2;
- const float t6_rc = 1.0f / fmaf(r5, r, R0_6);
- const float t8_rc = 1.0f / fmaf(r7, r, R0_8);
- const float t6_sqrc = t6_rc * t6_rc;
- const float t8_sqrc = t8_rc * t8_rc;
- const float x1 = -c6 * fmaf(8.0f * s8r42x3 * r7, t8_sqrc, 6.0f * s6 * r5 * t6_sqrc);
- //const float x1 = -c6 * (6.0 * s6 * r5 * t6_sqrc + 8.0 * s8r42x3 * r7 * t8_sqrc;
-
- const float r_rc = 1.0f / r; // rsqrt(r2)
- const float vec[3] = {
- x1 * rij[0] * r_rc,
- x1 * rij[1] * r_rc,
- x1 * rij[2] * r_rc
- };
-
- f_local[0] -= vec[0];
- f_local[1] -= vec[1];
- f_local[2] -= vec[2];
-
- sigma_local_00 += vec[0] * rij[0];
- sigma_local_01 += vec[0] * rij[1];
- sigma_local_02 += vec[0] * rij[2];
- sigma_local_10 += vec[1] * rij[0];
- sigma_local_11 += vec[1] * rij[1];
- sigma_local_12 += vec[1] * rij[2];
- sigma_local_20 += vec[2] * rij[0];
- sigma_local_21 += vec[2] * rij[1];
- sigma_local_22 += vec[2] * rij[2];
-
- const float dc6_rest = fmaf(s8r42x3, t8_rc, s6 * t6_rc);
- //const float dc6_rest = s6 * t6_rc + s8r42x3 * t8_rc;
- disp_local -= dc6_rest * c6;
- dc6i_local_i += dc6_rest * dc6iji;
- dc6i_local_j += dc6_rest * dc6ijj;
- }
- atomicAdd(&dc6i[iat], dc6i_local_i);
- atomicAdd(&dc6i[jat], dc6i_local_j);
- atomicAdd(&f[iat][0], f_local[0]);
- atomicAdd(&f[iat][1], f_local[1]);
- atomicAdd(&f[iat][2], f_local[2]);
- atomicAdd(&f[jat][0], -f_local[0]);
- atomicAdd(&f[jat][1], -f_local[1]);
- atomicAdd(&f[jat][2], -f_local[2]);
- }
- }
-
- sigma_00[threadIdx.x] = sigma_local_00;
- sigma_01[threadIdx.x] = sigma_local_01;
- sigma_02[threadIdx.x] = sigma_local_02;
- sigma_10[threadIdx.x] = sigma_local_10;
- sigma_11[threadIdx.x] = sigma_local_11;
- sigma_12[threadIdx.x] = sigma_local_12;
- sigma_20[threadIdx.x] = sigma_local_20;
- sigma_21[threadIdx.x] = sigma_local_21;
- sigma_22[threadIdx.x] = sigma_local_22;
- disp_shared[threadIdx.x] = disp_local;
- __syncthreads();
-
- for (int s=blockDim.x/2; s>0; s>>=1) {
- if (threadIdx.x < s) {
- sigma_00[threadIdx.x] += sigma_00[threadIdx.x + s];
- sigma_01[threadIdx.x] += sigma_01[threadIdx.x + s];
- sigma_02[threadIdx.x] += sigma_02[threadIdx.x + s];
- sigma_10[threadIdx.x] += sigma_10[threadIdx.x + s];
- sigma_11[threadIdx.x] += sigma_11[threadIdx.x + s];
- sigma_12[threadIdx.x] += sigma_12[threadIdx.x + s];
- sigma_20[threadIdx.x] += sigma_20[threadIdx.x + s];
- sigma_21[threadIdx.x] += sigma_21[threadIdx.x + s];
- sigma_22[threadIdx.x] += sigma_22[threadIdx.x + s];
- disp_shared[threadIdx.x] += disp_shared[threadIdx.x + s];
- }
- __syncthreads();
- }
-
- if (threadIdx.x == 0) {
- atomicAdd(&sigma[0][0], sigma_00[0]);
- atomicAdd(&sigma[0][1], sigma_01[0]);
- atomicAdd(&sigma[0][2], sigma_02[0]);
- atomicAdd(&sigma[1][0], sigma_10[0]);
- atomicAdd(&sigma[1][1], sigma_11[0]);
- atomicAdd(&sigma[1][2], sigma_12[0]);
- atomicAdd(&sigma[2][0], sigma_20[0]);
- atomicAdd(&sigma[2][1], sigma_21[0]);
- atomicAdd(&sigma[2][2], sigma_22[0]);
- atomicAdd(disp, disp_shared[0]);
- }
-}
-
-void PairD3::get_forces_without_dC6_bj() {
- int n = atom->natoms;
- int maxij = n * (n + 1) / 2;
- int maxtau = tau_idx_vdw_total_size;
-
- *disp = 0.0;
-
- for (int dim = 0; dim < n; dim++) { dc6i[dim] = 0.0; }
-
- for (int i = 0; i < n; i++) {
- for (int j = 0; j < 3; j++) {
- f[i][j] = 0.0;
- }
- }
-
- for (int ii = 0; ii < 3; ii++) {
- for (int jj = 0; jj < 3; jj++) {
- sigma[ii][jj] = 0.0;
- }
- }
-
- //START_CUDA_TIMER();
-
- int threadsPerBlock = 128;
- int blocksPerGrid = (maxij + threadsPerBlock - 1) / threadsPerBlock;
- kernel_get_forces_without_dC6_bj<<>>(
- maxij, maxtau, rthr, s6, s8, a1, a2,
- r2r4, rep_vdw, tau_vdw, tau_idx_vdw, atomtype, x,
- c6_ij_tot, dc6_iji_tot, dc6_ijj_tot,
- dc6i, disp, f, sigma
- );
- cudaDeviceSynchronize();
- disp_total = *disp;
-
- //STOP_CUDA_TIMER("get_forces_without");
-}
-
-void PairD3::get_forces_without_dC6_zerom() {}
-void PairD3::get_forces_without_dC6_bjm() {}
-
-void PairD3::get_forces_without_dC6() {
- void (PairD3::*get_forces_without_dC6_damp[4])() = {
- &PairD3::get_forces_without_dC6_zero,
- &PairD3::get_forces_without_dC6_bj,
- &PairD3::get_forces_without_dC6_zerom,
- &PairD3::get_forces_without_dC6_bjm
- };
-
- (this->*get_forces_without_dC6_damp[damping])();
-}
-
-__global__ void kernel_get_forces_with_dC6(
- int maxij, int maxtau, float cnthr, float K1,
- double *dc6i, float *rcov, int *rep_cn, float ****tau_cn, int *tau_idx_cn, int *type, float **x,
- double **f, double **sigma
-) {
- int iter = blockIdx.x * blockDim.x + threadIdx.x;
-
- __shared__ float sigma_00[128];
- __shared__ float sigma_01[128];
- __shared__ float sigma_02[128];
- __shared__ float sigma_10[128];
- __shared__ float sigma_11[128];
- __shared__ float sigma_12[128];
- __shared__ float sigma_20[128];
- __shared__ float sigma_21[128];
- __shared__ float sigma_22[128];
-
- float sigma_local_00 = 0.0f;
- float sigma_local_01 = 0.0f;
- float sigma_local_02 = 0.0f;
- float sigma_local_10 = 0.0f;
- float sigma_local_11 = 0.0f;
- float sigma_local_12 = 0.0f;
- float sigma_local_20 = 0.0f;
- float sigma_local_21 = 0.0f;
- float sigma_local_22 = 0.0f;
-
- float f_local[3] = { 0.0f };
-
- if (iter < maxij) {
- int iat, jat;
- ij_at_linij(iter, iat, jat);
-
- if (iat == jat) {
- const float rcov_sum = rcov[type[iat]] * 2.0f;
- const float dc6i_sum = dc6i[iat];
-
- for (int k = maxtau - 1; k >= 0; k -= 3) {
- const int idx1 = tau_idx_cn[k-2];
- const int idx2 = tau_idx_cn[k-1];
- const int idx3 = tau_idx_cn[k];
-
- if (idx1 == rep_cn[0] && idx2 == rep_cn[1] && idx3 == rep_cn[2]) { continue; }
- const float rij[3] = {
- tau_cn[idx1][idx2][idx3][0],
- tau_cn[idx1][idx2][idx3][1],
- tau_cn[idx1][idx2][idx3][2],
- };
- const float r2 = lensq3(rij);
- if (r2 >= cnthr) { continue; }
-
- const float r_rc = rsqrtf(r2);
- const float expterm = expf(-K1 * (rcov_sum * r_rc - 1.0f));
- const float unit_rc = 1.0f / (r2 * (expterm + 1.0f) * (expterm + 1.0f));
- const float dcnn = -K1 * rcov_sum * expterm * unit_rc;
- const float x1 = dcnn * dc6i_sum;
-
- const float vec[3] = {
- x1 * rij[0] * r_rc,
- x1 * rij[1] * r_rc,
- x1 * rij[2] * r_rc
- };
-
- sigma_local_00 += vec[0] * rij[0];
- sigma_local_01 += vec[0] * rij[1];
- sigma_local_02 += vec[0] * rij[2];
- sigma_local_10 += vec[1] * rij[0];
- sigma_local_11 += vec[1] * rij[1];
- sigma_local_12 += vec[1] * rij[2];
- sigma_local_20 += vec[2] * rij[0];
- sigma_local_21 += vec[2] * rij[1];
- sigma_local_22 += vec[2] * rij[2];
- }
- }
-
- else {
- const float rcov_sum = rcov[type[iat]] + rcov[type[jat]];
- const float dc6i_sum = dc6i[iat] + dc6i[jat];
-
- for (int k = maxtau - 1; k >= 0; k -= 3) {
- const int idx1 = tau_idx_cn[k-2];
- const int idx2 = tau_idx_cn[k-1];
- const int idx3 = tau_idx_cn[k];
-
- const float rij[3] = {
- x[jat][0] - x[iat][0] + tau_cn[idx1][idx2][idx3][0],
- x[jat][1] - x[iat][1] + tau_cn[idx1][idx2][idx3][1],
- x[jat][2] - x[iat][2] + tau_cn[idx1][idx2][idx3][2]
- };
- const float r2 = lensq3(rij);
- if (r2 >= cnthr) { continue; }
-
- const float r_rc = rsqrtf(r2);
- const float expterm = expf(-K1 * (rcov_sum * r_rc - 1.0f));
- const float unit_rc = 1.0f / (r2 * (expterm + 1.0f) * (expterm + 1.0f));
- const float dcnn = -K1 * rcov_sum * expterm * unit_rc;
- const float x1 = dcnn * dc6i_sum;
-
- const float vec[3] = {
- x1 * rij[0] * r_rc,
- x1 * rij[1] * r_rc,
- x1 * rij[2] * r_rc
- };
-
- f_local[0] -= vec[0];
- f_local[1] -= vec[1];
- f_local[2] -= vec[2];
-
- sigma_local_00 += vec[0] * rij[0];
- sigma_local_01 += vec[0] * rij[1];
- sigma_local_02 += vec[0] * rij[2];
- sigma_local_10 += vec[1] * rij[0];
- sigma_local_11 += vec[1] * rij[1];
- sigma_local_12 += vec[1] * rij[2];
- sigma_local_20 += vec[2] * rij[0];
- sigma_local_21 += vec[2] * rij[1];
- sigma_local_22 += vec[2] * rij[2];
- }
- atomicAdd(&f[iat][0], f_local[0]);
- atomicAdd(&f[iat][1], f_local[1]);
- atomicAdd(&f[iat][2], f_local[2]);
- atomicAdd(&f[jat][0], -f_local[0]);
- atomicAdd(&f[jat][1], -f_local[1]);
- atomicAdd(&f[jat][2], -f_local[2]);
- }
- }
-
- sigma_00[threadIdx.x] = sigma_local_00;
- sigma_01[threadIdx.x] = sigma_local_01;
- sigma_02[threadIdx.x] = sigma_local_02;
- sigma_10[threadIdx.x] = sigma_local_10;
- sigma_11[threadIdx.x] = sigma_local_11;
- sigma_12[threadIdx.x] = sigma_local_12;
- sigma_20[threadIdx.x] = sigma_local_20;
- sigma_21[threadIdx.x] = sigma_local_21;
- sigma_22[threadIdx.x] = sigma_local_22;
- __syncthreads();
-
- for (int s=blockDim.x/2; s>0; s>>=1) {
- if (threadIdx.x < s) {
- sigma_00[threadIdx.x] += sigma_00[threadIdx.x + s];
- sigma_01[threadIdx.x] += sigma_01[threadIdx.x + s];
- sigma_02[threadIdx.x] += sigma_02[threadIdx.x + s];
- sigma_10[threadIdx.x] += sigma_10[threadIdx.x + s];
- sigma_11[threadIdx.x] += sigma_11[threadIdx.x + s];
- sigma_12[threadIdx.x] += sigma_12[threadIdx.x + s];
- sigma_20[threadIdx.x] += sigma_20[threadIdx.x + s];
- sigma_21[threadIdx.x] += sigma_21[threadIdx.x + s];
- sigma_22[threadIdx.x] += sigma_22[threadIdx.x + s];
- }
- __syncthreads();
- }
-
- if (threadIdx.x == 0) {
- atomicAdd(&sigma[0][0], sigma_00[0]);
- atomicAdd(&sigma[0][1], sigma_01[0]);
- atomicAdd(&sigma[0][2], sigma_02[0]);
- atomicAdd(&sigma[1][0], sigma_10[0]);
- atomicAdd(&sigma[1][1], sigma_11[0]);
- atomicAdd(&sigma[1][2], sigma_12[0]);
- atomicAdd(&sigma[2][0], sigma_20[0]);
- atomicAdd(&sigma[2][1], sigma_21[0]);
- atomicAdd(&sigma[2][2], sigma_22[0]);
- }
-}
-
-void PairD3::get_forces_with_dC6() {
- int n = atom->natoms;
- int maxij = n * (n + 1) / 2;
- int maxtau = tau_idx_cn_total_size;
-
- //START_CUDA_TIMER();
-
- int threadsPerBlock = 128;
- int blocksPerGrid = (maxij + threadsPerBlock - 1) / threadsPerBlock;
- kernel_get_forces_with_dC6<<>>(
- maxij, maxtau, cnthr, K1,
- dc6i, rcov, rep_cn, tau_cn, tau_idx_cn, atomtype, x,
- f, sigma
- );
- cudaDeviceSynchronize();
-
- //STOP_CUDA_TIMER("get_forces_with");
-}
-
-/* ----------------------------------------------------------------------
- Update energy, force, and stress
-------------------------------------------------------------------------- */
-
-void PairD3::update(int eflag, int vflag) {
- int n = atom->natoms;
-
- if (eflag) { eng_vdwl += disp_total * AU_TO_EV; } // Energy update
-
- double** f_local = atom->f; // Force update
- for (int i = 0; i < n; i++) {
- for (int j = 0; j < 3; j++) {
- f_local[i][j] += f[i][j] * AU_TO_EV / AU_TO_ANG;
- }
- }
-
-
- if (vflag) {
- virial[0] += sigma[0][0] * AU_TO_EV;
- virial[1] += sigma[1][1] * AU_TO_EV;
- virial[2] += sigma[2][2] * AU_TO_EV;
- virial[3] += sigma[0][1] * AU_TO_EV;
- virial[4] += sigma[0][2] * AU_TO_EV;
- virial[5] += sigma[1][2] * AU_TO_EV;
- } // Stress update
-}
-
-/* ----------------------------------------------------------------------
- Compute : energy, force, and stress (Required)
-------------------------------------------------------------------------- */
-
-void PairD3::compute(int eflag, int vflag) {
- if (eflag || vflag) { ev_setup(eflag, vflag); }
- if (atom->natoms != n_save) { reallocate_arrays(); }
-
- set_lattice_vectors();
- precalculate_tau_array();
- load_atom_info();
-
- cudaMemcpy(atomtype, atom->type, atom->natoms * sizeof(int), cudaMemcpyHostToDevice);
-
- get_coordination_number();
- get_dC6_dCNij();
- get_forces_without_dC6();
- get_forces_with_dC6();
-
- update(eflag, vflag);
-
- CHECK_CUDA_ERROR();
-}
-
-/* ----------------------------------------------------------------------
- init for one type pair i,j and corresponding j,i
-------------------------------------------------------------------------- */
-
-double PairD3::init_one(int i, int j) {
- if (setflag[i][j] == 0) error->all(FLERR, "All pair coeffs are not set");
- // No need to count local neighbor in D3
- /* return std::sqrt(rthr * std::pow(au_to_ang, 2)); */
- return 0.0;
-}
-
-/* ----------------------------------------------------------------------
- init specific to this pair style (Optional)
-------------------------------------------------------------------------- */
-
-void PairD3::init_style() {
- neighbor->add_request(this, NeighConst::REQ_FULL);
-}
-
-/* ----------------------------------------------------------------------
- proc 0 writes to restart file
-------------------------------------------------------------------------- */
-
-void PairD3::write_restart(FILE *fp) {}
-
-/* ----------------------------------------------------------------------
- proc 0 reads from restart file, bcasts
-------------------------------------------------------------------------- */
-
-void PairD3::read_restart(FILE *fp) {}
-
-/* ----------------------------------------------------------------------
- proc 0 writes to restart file
-------------------------------------------------------------------------- */
-
-void PairD3::write_restart_settings(FILE *fp) {}
-
-/* ----------------------------------------------------------------------
- proc 0 reads from restart file, bcasts
-------------------------------------------------------------------------- */
-
-void PairD3::read_restart_settings(FILE *fp) {}
diff --git a/mace-bench/3rdparty/SevenNet/sevenn/pair_e3gnn/pair_d3.h b/mace-bench/3rdparty/SevenNet/sevenn/pair_e3gnn/pair_d3.h
deleted file mode 100644
index 0d5d320cd39269921b7c3b6afce9250e4679e41b..0000000000000000000000000000000000000000
--- a/mace-bench/3rdparty/SevenNet/sevenn/pair_e3gnn/pair_d3.h
+++ /dev/null
@@ -1,181 +0,0 @@
-/* -*- c++ -*- ----------------------------------------------------------
- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
- https://www.lammps.org/, Sandia National Laboratories
- LAMMPS development team: developers@lammps.org
-
- Copyright (2003) Sandia Corporation. Under the terms of Contract
- DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
- certain rights in this software. This software is distributed under
- the GNU General Public License.
-
- See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-#ifdef PAIR_CLASS
-PairStyle(d3, PairD3)
-
-#else
-
-#ifndef LMP_PAIR_D3
-#define LMP_PAIR_D3
-
-#include
-#include
-#include
-#include
-#include