vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Jan 29 2020 12:26:58) complex executed on LinuxIFC date 2020.05.07 01:33:18 running on 16 total cores distrk: each k-point on 16 cores, 1 groups distr: one band on NCORES_PER_BAND= 1 cores, 16 groups -------------------------------------------------------------------------------------------------------- INCAR: POTCAR: PAW_PBE O_h 06Feb2004 POTCAR: PAW_PBE H_h 06Feb2004 ----------------------------------------------------------------------------- | | | 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 !!! | | | | For optimal performance we recommend to set | | NCORE= 4 - approx SQRT( number of cores) | | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). | | This setting can greatly improve the performance of VASP for DFT. | | The default, NCORE=1 might be grossly inefficient | | on modern multi-core architectures or massively parallel machines. | | Do your own testing !!!! | | Unfortunately you need to use the default for GW and RPA calculations. | | (for HF NCORE is supported but not extensively tested yet) | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE O_h 06Feb2004 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O_h 06Feb2004 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.800 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 1.400; RWIGS = 0.741 wigner-seitz radius (au A) ENMAX = 700.000; ENMIN = 500.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 888.804 DEXC = 0.000 RMAX = 1.128 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.125 radius for radial grids RDEPT = 1.088 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 -23.9615319 23 1.100 0 -25.3221145 23 1.100 1 -9.0304911 23 1.100 1 -5.4802209 23 1.100 2 -9.5240782 7 1.100 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= 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 POTCAR: PAW_PBE H_h 06Feb2004 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H_h 06Feb2004 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 0.800 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 700.000; ENMIN = 350.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 1000.000 RMAX = 0.819 core radius for proj-oper RAUG = 1.000 factor for augmentation sphere RDEP = 0.817 radius for radial grids RDEPT = 0.817 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927493 23 0.800 0 6.8029130 23 0.800 1 -6.8029130 23 0.800 local pseudopotential 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 PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 PAW_PBE O_h 06Feb2004 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.0035 (will be added to EATOM!!) PAW_PBE H_h 06Feb2004 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0001 (will be added to EATOM!!) POSCAR: O2 H4 positions in cartesian coordinates No initial velocities read in 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 0.121 0.105 0.117- 4 1.01 3 1.03 2 0.879 0.105 0.117- 6 1.02 5 1.02 3 0.132 0.170 0.116- 1 1.03 4 0.088 0.111 0.118- 1 1.01 5 0.870 0.066 0.171- 2 1.02 6 0.870 0.066 0.064- 2 1.02 IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. Automatic generation of k-mesh. generate k-points for: 1 1 1 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 1 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 Subroutine IBZKPT_HF returns following result: ============================================== Found 1 k-points in 1st BZ the following 1 k-points will be used (e.g. in the exchange kernel) Following reciprocal coordinates: # in IRBZ 0.000000 0.000000 0.000000 1.00000000 1 t-inv F -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 16 number of dos NEDOS = 301 number of ions NIONS = 6 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = ****** max r-space proj IRMAX = 1 max aug-charges IRDMAX= 15493 dimension x,y,z NGX = 384 NGY = 192 NGZ = 192 dimension x,y,z NGXF= 768 NGYF= 384 NGZF= 384 support grid NGXF= 768 NGYF= 384 NGZF= 384 ions per type = 2 4 NGX,Y,Z is equivalent to a cutoff of 21.28, 21.28, 21.28 a.u. NGXF,Y,Z is equivalent to a cutoff of 42.56, 42.56, 42.56 a.u. SYSTEM = unknown system POSCAR = O2 H4 Startparameter for this run: NWRITE = 2 write-flag & timer PREC = a 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 = 1500.0 eV 110.25 Ry 10.50 a.u. 94.74 47.37 47.37*2*pi/ulx,y,z ENINI = 1500.0 initial cutoff ENAUG = 1000.0 eV augmentation charge cutoff NELM = 60; NELMIN= 4; NELMDL= -5 # of ELM steps EDIFF = 0.1E-07 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 = 0.1E-06 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 = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 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= -0.206E-25a.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 = 16.00 1.00 Ionic Valenz ZVAL = 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = -1.00 -1.00 virtual crystal weights VCA = 1.00 1.00 NELECT = 16.0000 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 = 0.16E-09 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 1125.00 7591.87 Fermi-wavevector in a.u.,A,eV,Ry = 0.218280 0.412489 0.648264 0.047646 Thomas-Fermi vector in A = 0.996232 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 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 : 1500.00 volume of cell : 6750.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 15.000000000 15.000000000 0.033333333 0.066666667 0.066666667 k-points in units of 2pi/SCALE and weight: read from INCAR 0.00000000 0.00000000 0.00000000 1.000 k-points in reciprocal lattice and weights: read from INCAR 0.00000000 0.00000000 0.00000000 1.000 position of ions in fractional coordinates (direct lattice) 0.12126746 0.10473971 0.11733333 0.87873254 0.10473971 0.11733333 0.13194264 0.17027479 0.11626154 0.08787106 0.11115189 0.11766219 0.86972453 0.06627868 0.17073627 0.86985000 0.06605326 0.06404818 position of ions in cartesian coordinates (Angst): 3.63802389 1.57109570 1.76000001 26.36197611 1.57109570 1.76000001 3.95827906 2.55412181 1.74392306 2.63613168 1.66727831 1.76493284 26.09173582 0.99418024 2.56104402 26.09549990 0.99079897 0.96072265 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 889965 maximum and minimum number of plane-waves per node : 889965 889965 maximum number of plane-waves: 889965 maximum index in each direction: IXMAX= 94 IYMAX= 47 IZMAX= 47 IXMIN= -94 IYMIN= -47 IZMIN= -47 serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 1504469. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 199352. kBytes fftplans : 295613. kBytes grid : 965246. kBytes one-center: 18. kBytes wavefun : 14240. kBytes INWAV: cpu time 0.0000: real time 0.0000 Broyden mixing: mesh for mixing (old mesh) NGX =189 NGY = 95 NGZ = 95 (NGX =768 NGY =384 NGZ =384) gives a total of ****** points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 16.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 886 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.094 Maximum number of real-space cells 2x 3x 3 Maximum number of reciprocal cells 4x 2x 2 FEWALD: cpu time 0.0022: real time 0.0022 --------------------------------------- Iteration 1( 1) --------------------------------------- POTLOK: cpu time 7.8125: real time 7.8318 SETDIJ: cpu time 0.0016: real time 0.0017 EDDAV: cpu time 7.6793: real time 7.6982 DOS: cpu time 0.0012: real time 0.0013 -------------------------------------------- LOOP: cpu time 15.4947: real time 15.5330 eigenvalue-minimisations : 48 total energy-change (2. order) : 0.1514268E+03 (-0.4031052E+03) number of electron 16.0000000 magnetization augmentation part 16.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.09670462 Ewald energy TEWEN = 247.39057564 -Hartree energ DENC = -972.38151982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 60.59470546 PAW double counting = 697.41634940 -699.85762974 entropy T*S EENTRO = -0.00002531 eigenvalues EBANDS = -96.53607144 atomic energy EATOM = 914.70366869 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 151.42675751 eV energy without entropy = 151.42678283 energy(sigma->0) = 151.42677017 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- EDDAV: cpu time 9.5427: real time 9.5657 DOS: cpu time 0.0011: real time 0.0011 -------------------------------------------- LOOP: cpu time 9.5438: real time 9.5667 eigenvalue-minimisations : 64 total energy-change (2. order) :-0.1039947E+03 (-0.1039945E+03) number of electron 16.0000000 magnetization augmentation part 16.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.09670462 Ewald energy TEWEN = 247.39057564 -Hartree energ DENC = -972.38151982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 60.59470546 PAW double counting = 697.41634940 -699.85762974 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -200.53075803 atomic energy EATOM = 914.70366869 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 47.43209623 eV energy without entropy = 47.43209623 energy(sigma->0) = 47.43209623 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- EDDAV: cpu time 7.6121: real time 7.6304 DOS: cpu time 0.0009: real time 0.0009 -------------------------------------------- LOOP: cpu time 7.6130: real time 7.6314 eigenvalue-minimisations : 48 total energy-change (2. order) :-0.7308666E+02 (-0.7308666E+02) number of electron 16.0000000 magnetization augmentation part 16.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.09670462 Ewald energy TEWEN = 247.39057564 -Hartree energ DENC = -972.38151982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 60.59470546 PAW double counting = 697.41634940 -699.85762974 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -273.61741821 atomic energy EATOM = 914.70366869 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -25.65456395 eV energy without entropy = -25.65456395 energy(sigma->0) = -25.65456395 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- EDDAV: cpu time 5.6924: real time 5.7061 DOS: cpu time 0.0010: real time 0.0010 -------------------------------------------- LOOP: cpu time 5.6934: real time 5.7071 eigenvalue-minimisations : 32 total energy-change (2. order) :-0.6216357E+01 (-0.6216357E+01) number of electron 16.0000000 magnetization augmentation part 16.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.09670462 Ewald energy TEWEN = 247.39057564 -Hartree energ DENC = -972.38151982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 60.59470546 PAW double counting = 697.41634940 -699.85762974 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -279.83377498 atomic energy EATOM = 914.70366869 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -31.87092072 eV energy without entropy = -31.87092072 energy(sigma->0) = -31.87092072 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- EDDAV: cpu time 9.5565: real time 9.5798 DOS: cpu time 0.0009: real time 0.0009 CHARGE: cpu time 1.7681: real time 1.7724 MIXING: cpu time 0.1715: real time 0.1721 -------------------------------------------- LOOP: cpu time 11.4970: real time 11.5251 eigenvalue-minimisations : 64 total energy-change (2. order) :-0.1289698E+00 (-0.1289698E+00) number of electron 16.0000000 magnetization augmentation part 0.2051310 magnetization Broyden mixing: rms(total) = 0.18249E+01 rms(broyden)= 0.18249E+01 rms(prec ) = 0.18540E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.09670462 Ewald energy TEWEN = 247.39057564 -Hartree energ DENC = -972.38151982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 60.59470546 PAW double counting = 697.41634940 -699.85762974 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -279.96274475 atomic energy EATOM = 914.70366869 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -31.99989048 eV energy without entropy = -31.99989048 energy(sigma->0) = -31.99989048 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- POTLOK: cpu time 7.6238: real time 7.6421 SETDIJ: cpu time 0.0014: real time 0.0014 EDDIAG: cpu time 1.4681: real time 1.4721 RMM-DIIS: cpu time 10.8174: real time 10.8434 ORTHCH: cpu time 0.0504: real time 0.0506 DOS: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 1.7771: real time 1.7815 MIXING: cpu time 0.1561: real time 0.1565 -------------------------------------------- LOOP: cpu time 21.8947: real time 21.9479 eigenvalue-minimisations : 48 total energy-change (2. order) : 0.3401693E+01 (-0.1284952E+01) number of electron 16.0000000 magnetization augmentation part 0.1254852 magnetization Broyden mixing: rms(total) = 0.18033E+01 rms(broyden)= 0.18033E+01 rms(prec ) = 0.18063E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4926 0.4926 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.09670462 Ewald energy TEWEN = 247.39057564 -Hartree energ DENC = -1018.21992079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 63.07085790 PAW double counting = 1513.45144763 -1516.49098254 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -232.60054874 atomic energy EATOM = 914.70366869 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -28.59819759 eV energy without entropy = -28.59819759 energy(sigma->0) = -28.59819759 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- POTLOK: cpu time 7.6784: real time 7.6969 SETDIJ: cpu time 0.0013: real time 0.0013 EDDIAG: cpu time 1.4491: real time 1.4526 RMM-DIIS: cpu time 11.7565: real time 11.7847 ORTHCH: cpu time 0.0517: real time 0.0518 DOS: cpu time 0.0005: real time 0.0005 CHARGE: cpu time 1.7699: real time 1.7742 MIXING: cpu time 0.1616: real time 0.1620 -------------------------------------------- LOOP: cpu time 22.8690: real time 22.9239 eigenvalue-minimisations : 54 total energy-change (2. order) : 0.4794357E-01 (-0.1172557E+00) number of electron 16.0000000 magnetization augmentation part 0.1054543 magnetization Broyden mixing: rms(total) = 0.15927E+01 rms(broyden)= 0.15927E+01 rms(prec ) = 0.15947E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8963 1.7150 2.0777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.09670462 Ewald energy TEWEN = 247.39057564 -Hartree energ DENC = -1023.40193777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 63.35110808 PAW double counting = 2211.92332504 -2214.95865315 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -227.65504518 atomic energy EATOM = 914.70366869 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -28.55025402 eV energy without entropy = -28.55025402 energy(sigma->0) = -28.55025402 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- POTLOK: cpu time 7.6686: real time 7.6873 SETDIJ: cpu time 0.0013: real time 0.0013 EDDIAG: cpu time 1.4660: real time 1.4696 RMM-DIIS: cpu time 10.5114: real time 10.5366 ORTHCH: cpu time 0.0525: real time 0.0526 DOS: cpu time 0.0005: real time 0.0005 CHARGE: cpu time 1.7796: real time 1.7838 MIXING: cpu time 0.1670: real time 0.1674 -------------------------------------------- LOOP: cpu time 21.6468: real time 21.6989 eigenvalue-minimisations : 46 total energy-change (2. order) :-0.8265731E+00 (-0.6778624E+00) number of electron 16.0000000 magnetization augmentation part 0.1566603 magnetization Broyden mixing: rms(total) = 0.11958E+01 rms(broyden)= 0.11958E+01 rms(prec ) = 0.12069E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3893 2.2500 0.9590 0.9590 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.09670462 Ewald energy TEWEN = 247.39057564 -Hartree energ DENC = -1009.44372392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 62.60721834 PAW double counting = 6839.84251395 -6842.35630999 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -242.21747444 atomic energy EATOM = 914.70366869 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -29.37682711 eV energy without entropy = -29.37682711 energy(sigma->0) = -29.37682711 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- POTLOK: cpu time 7.6537: real time 7.6720 SETDIJ: cpu time 0.0015: real time 0.0015 EDDIAG: cpu time 1.4659: real time 1.4695 RMM-DIIS: cpu time 10.7640: real time 10.7901 ORTHCH: cpu time 0.0521: real time 0.0522 DOS: cpu time 0.0004: real time 0.0004 CHARGE: cpu time 1.7702: real time 1.7744 MIXING: cpu time 0.1729: real time 0.1733 -------------------------------------------- LOOP: cpu time 21.8807: real time 21.9334 eigenvalue-minimisations : 48 total energy-change (2. order) : 0.1056462E+01 (-0.2351360E+00) number of electron 16.0000000 magnetization augmentation part 0.1272037 magnetization Broyden mixing: rms(total) = 0.41679E+00 rms(broyden)= 0.41679E+00 rms(prec ) = 0.41912E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0796 2.1632 0.8623 0.8623 0.4304 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.09670462 Ewald energy TEWEN = 247.39057564 -Hartree energ DENC = -1029.98144592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 63.71854898 PAW double counting = 5755.03792464 -5757.88626392 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -221.40007737 atomic energy EATOM = 914.70366869 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -28.32036463 eV energy without entropy = -28.32036463 energy(sigma->0) = -28.32036463 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- POTLOK: cpu time 7.6539: real time 7.6722 SETDIJ: cpu time 0.0014: real time 0.0014 EDDIAG: cpu time 1.4730: real time 1.4765 RMM-DIIS: cpu time 11.7614: real time 11.7896 ORTHCH: cpu time 0.0515: real time 0.0517 DOS: cpu time 0.0006: real time 0.0006 CHARGE: cpu time 1.7441: real time 1.7485 MIXING: cpu time 0.1927: real time 0.1932 -------------------------------------------- LOOP: cpu time 22.8786: real time 22.9336 eigenvalue-minimisations : 54 total energy-change (2. order) :-0.4627474E-02 (-0.1961741E-01) number of electron 16.0000000 magnetization augmentation part 0.1175680 magnetization Broyden mixing: rms(total) = 0.20948E+00 rms(broyden)= 0.20948E+00 rms(prec ) = 0.21117E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5721 2.5467 2.5467 0.9597 0.9037 0.9037 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.09670462 Ewald energy TEWEN = 247.39057564 -Hartree energ DENC = -1030.92096977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 63.76203534 PAW double counting = 5508.64806262 -5511.51065269 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -220.49441655 atomic energy EATOM = 914.70366869 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -28.32499210 eV energy without entropy = -28.32499210 energy(sigma->0) = -28.32499210 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- POTLOK: cpu time 7.6712: real time 7.6896 SETDIJ: cpu time 0.0015: real time 0.0015 EDDIAG: cpu time 1.4703: real time 1.4739 RMM-DIIS: cpu time 9.8039: real time 9.8275 ORTHCH: cpu time 0.0520: real time 0.0521 DOS: cpu time 0.0002: real time 0.0002 CHARGE: cpu time 1.7654: real time 1.7697 MIXING: cpu time 0.1879: real time 0.1884 -------------------------------------------- LOOP: cpu time 20.9526: real time 21.0029 eigenvalue-minimisations : 41 total energy-change (2. order) :-0.3396011E-02 (-0.9357442E-03) number of electron 16.0000000 magnetization augmentation part 0.1175273 magnetization Broyden mixing: rms(total) = 0.11910E+00 rms(broyden)= 0.11910E+00 rms(prec ) = 0.12111E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5111 3.0289 2.4604 0.9665 0.9665 0.8220 0.8220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.09670462 Ewald energy TEWEN = 247.39057564 -Hartree energ DENC = -1032.86725081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 63.82823010 PAW double counting = 5147.75592617 -5150.60791184 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -218.62833069 atomic energy EATOM = 914.70366869 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -28.32838812 eV energy without entropy = -28.32838812 energy(sigma->0) = -28.32838812 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- POTLOK: cpu time 7.6888: real time 7.7072 SETDIJ: cpu time 0.0013: real time 0.0013 EDDIAG: cpu time 1.4671: real time 1.4708 RMM-DIIS: cpu time 10.3582: real time 10.3831 ORTHCH: cpu time 0.0524: real time 0.0526 DOS: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 1.7742: real time 1.7785 MIXING: cpu time 0.2026: real time 0.2031 -------------------------------------------- LOOP: cpu time 21.5450: real time 21.5969 eigenvalue-minimisations : 45 total energy-change (2. order) : 0.7972297E-02 (-0.1200521E-01) number of electron 16.0000000 magnetization augmentation part 0.1108344 magnetization Broyden mixing: rms(total) = 0.58878E-01 rms(broyden)= 0.58878E-01 rms(prec ) = 0.59345E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3822 2.6900 2.6900 0.7998 0.7998 0.9841 0.9841 0.7273 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.09670462 Ewald energy TEWEN = 247.39057564 -Hartree energ DENC = -1036.90921949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 64.02860913 PAW double counting = 4915.61293416 -4918.51259087 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -214.73109770 atomic energy EATOM = 914.70366869 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -28.32041582 eV energy without entropy = -28.32041582 energy(sigma->0) = -28.32041582 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- POTLOK: cpu time 7.6648: real time 7.6832 SETDIJ: cpu time 0.0019: real time 0.0019 EDDIAG: cpu time 1.4664: real time 1.4699 RMM-DIIS: cpu time 11.5862: real time 11.6143 ORTHCH: cpu time 0.0527: real time 0.0529 DOS: cpu time 0.0001: real time 0.0001 CHARGE: cpu time 1.7671: real time 1.7714 MIXING: cpu time 0.2045: real time 0.2050 -------------------------------------------- LOOP: cpu time 22.7438: real time 22.7987 eigenvalue-minimisations : 53 total energy-change (2. order) :-0.2817125E-02 (-0.1004256E-02) number of electron 16.0000000 magnetization augmentation part 0.1090245 magnetization Broyden mixing: rms(total) = 0.73025E-01 rms(broyden)= 0.73025E-01 rms(prec ) = 0.73534E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3706 2.7187 2.7187 1.0074 1.0074 0.9318 0.9318 0.8245 0.8245 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.09670462 Ewald energy TEWEN = 247.39057564 -Hartree energ DENC = -1036.87309953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 64.02200107 PAW double counting = 4944.92878187 -4947.82742169 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -214.76444362 atomic energy EATOM = 914.70366869 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -28.32323294 eV energy without entropy = -28.32323294 energy(sigma->0) = -28.32323294 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- POTLOK: cpu time 7.6617: real time 7.6801 SETDIJ: cpu time 0.0014: real time 0.0014 EDDIAG: cpu time 1.4692: real time 1.4728 RMM-DIIS: cpu time 9.6490: real time 9.6722 ORTHCH: cpu time 0.0540: real time 0.0542 DOS: cpu time 0.0001: real time 0.0001 CHARGE: cpu time 1.7674: real time 1.7716 MIXING: cpu time 0.2142: real time 0.2147 -------------------------------------------- LOOP: cpu time 20.8171: real time 20.8671 eigenvalue-minimisations : 39 total energy-change (2. order) :-0.7901685E-02 (-0.3680976E-03) number of electron 16.0000000 magnetization augmentation part 0.1080283 magnetization Broyden mixing: rms(total) = 0.78044E-01 rms(broyden)= 0.78044E-01 rms(prec ) = 0.78650E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6193 4.0671 2.8747 2.3411 0.8187 0.8187 0.9415 0.9415 0.8853 0.8853 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.09670462 Ewald energy TEWEN = 247.39057564 -Hartree energ DENC = -1037.67973570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 64.04496757 PAW double counting = 4970.24891255 -4973.15304060 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -213.98318741 atomic energy EATOM = 914.70366869 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -28.33113463 eV energy without entropy = -28.33113463 energy(sigma->0) = -28.33113463 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- POTLOK: cpu time 7.6808: real time 7.6994 SETDIJ: cpu time 0.0013: real time 0.0013 EDDIAG: cpu time 1.4674: real time 1.4709 RMM-DIIS: cpu time 9.1159: real time 9.1378 ORTHCH: cpu time 0.0514: real time 0.0515 DOS: cpu time 0.0004: real time 0.0004 CHARGE: cpu time 1.7721: real time 1.7764 MIXING: cpu time 0.2379: real time 0.2384 -------------------------------------------- LOOP: cpu time 20.3271: real time 20.3761 eigenvalue-minimisations : 34 total energy-change (2. order) :-0.2715443E-02 (-0.3426902E-03) number of electron 16.0000000 magnetization augmentation part 0.1089825 magnetization Broyden mixing: rms(total) = 0.30925E-01 rms(broyden)= 0.30925E-01 rms(prec ) = 0.31421E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5644 4.2821 2.5925 2.5925 0.8362 0.8362 0.9712 0.9712 0.8473 0.8571 0.8571 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.09670462 Ewald energy TEWEN = 247.39057564 -Hartree energ DENC = -1037.33486562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 64.01093561 PAW double counting = 5060.21957511 -5063.11318511 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -214.30725901 atomic energy EATOM = 914.70366869 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -28.33385007 eV energy without entropy = -28.33385007 energy(sigma->0) = -28.33385007 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- POTLOK: cpu time 7.6492: real time 7.6675 SETDIJ: cpu time 0.0015: real time 0.0015 EDDIAG: cpu time 1.4678: real time 1.4713 RMM-DIIS: cpu time 11.0973: real time 11.1242 ORTHCH: cpu time 0.0528: real time 0.0529 DOS: cpu time 0.0002: real time 0.0002 CHARGE: cpu time 1.7628: real time 1.7670 MIXING: cpu time 0.2388: real time 0.2393 -------------------------------------------- LOOP: cpu time 22.2703: real time 22.3240 eigenvalue-minimisations : 50 total energy-change (2. order) :-0.7488643E-03 (-0.1972646E-03) number of electron 16.0000000 magnetization augmentation part 0.1098972 magnetization Broyden mixing: rms(total) = 0.12681E-01 rms(broyden)= 0.12681E-01 rms(prec ) = 0.13084E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5914 4.3342 2.7215 2.7215 1.4116 1.4116 0.8397 0.8397 0.8249 0.8249 0.7876 0.7876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.09670462 Ewald energy TEWEN = 247.39057564 -Hartree energ DENC = -1037.10399816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 63.99572517 PAW double counting = 5069.76820872 -5072.65677801 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -214.52870560 atomic energy EATOM = 914.70366869 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -28.33459894 eV energy without entropy = -28.33459894 energy(sigma->0) = -28.33459894 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- POTLOK: cpu time 7.6641: real time 7.6825 SETDIJ: cpu time 0.0014: real time 0.0014 EDDIAG: cpu time 1.4715: real time 1.4751 RMM-DIIS: cpu time 7.9624: real time 7.9815 ORTHCH: cpu time 0.0537: real time 0.0538 DOS: cpu time 0.0004: real time 0.0004 CHARGE: cpu time 1.7672: real time 1.7714 MIXING: cpu time 0.2523: real time 0.2529 -------------------------------------------- LOOP: cpu time 19.1729: real time 19.2189 eigenvalue-minimisations : 33 total energy-change (2. order) :-0.3167343E-02 (-0.4434230E-03) number of electron 16.0000000 magnetization augmentation part 0.1110904 magnetization Broyden mixing: rms(total) = 0.24794E-01 rms(broyden)= 0.24794E-01 rms(prec ) = 0.24910E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6945 4.9876 3.0147 3.0147 1.8999 1.4618 0.8327 0.8327 0.8981 0.8981 0.7709 0.8611 0.8611 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.09670462 Ewald energy TEWEN = 247.39057564 -Hartree energ DENC = -1036.58120773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 63.95954289 PAW double counting = 5113.03990271 -5115.91860269 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -215.02835040 atomic energy EATOM = 914.70366869 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -28.33776628 eV energy without entropy = -28.33776628 energy(sigma->0) = -28.33776628 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- POTLOK: cpu time 7.6628: real time 7.6815 SETDIJ: cpu time 0.0013: real time 0.0013 EDDIAG: cpu time 1.4745: real time 1.4780 RMM-DIIS: cpu time 9.8757: real time 9.8993 ORTHCH: cpu time 0.0530: real time 0.0531 DOS: cpu time 0.0002: real time 0.0002 CHARGE: cpu time 1.7758: real time 1.7801 MIXING: cpu time 0.2661: real time 0.2667 -------------------------------------------- LOOP: cpu time 21.1093: real time 21.1603 eigenvalue-minimisations : 41 total energy-change (2. order) :-0.1578669E-02 (-0.9871864E-04) number of electron 16.0000000 magnetization augmentation part 0.1117241 magnetization Broyden mixing: rms(total) = 0.28035E-01 rms(broyden)= 0.28035E-01 rms(prec ) = 0.28269E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8059 6.1918 3.3052 2.8921 2.1130 1.3960 1.3960 0.8338 0.8338 1.0096 0.9241 0.9241 0.8285 0.8285 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.09670462 Ewald energy TEWEN = 247.39057564 -Hartree energ DENC = -1036.46619351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 63.94830038 PAW double counting = 5096.98295366 -5099.85999531 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -215.13535913 atomic energy EATOM = 914.70366869 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -28.33934495 eV energy without entropy = -28.33934495 energy(sigma->0) = -28.33934495 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- POTLOK: cpu time 7.6500: real time 7.6684 SETDIJ: cpu time 0.0017: real time 0.0017 EDDIAG: cpu time 1.4812: real time 1.4848 RMM-DIIS: cpu time 9.8993: real time 9.9234 ORTHCH: cpu time 0.0517: real time 0.0519 DOS: cpu time 0.0005: real time 0.0005 CHARGE: cpu time 1.7687: real time 1.7729 MIXING: cpu time 0.2779: real time 0.2786 -------------------------------------------- LOOP: cpu time 21.1310: real time 21.1820 eigenvalue-minimisations : 41 total energy-change (2. order) :-0.5446741E-03 (-0.1128610E-03) number of electron 16.0000000 magnetization augmentation part 0.1110888 magnetization Broyden mixing: rms(total) = 0.10695E-01 rms(broyden)= 0.10695E-01 rms(prec ) = 0.10782E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8664 7.3530 3.4623 2.6970 2.5457 1.5606 1.5606 0.8316 0.8316 0.9289 0.9289 0.9315 0.9315 0.7834 0.7834 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.09670462 Ewald energy TEWEN = 247.39057564 -Hartree energ DENC = -1036.83546504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 63.96566088 PAW double counting = 5074.45231031 -5077.33465365 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -214.77869108 atomic energy EATOM = 914.70366869 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -28.33988962 eV energy without entropy = -28.33988962 energy(sigma->0) = -28.33988962 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- POTLOK: cpu time 7.6816: real time 7.7000 SETDIJ: cpu time 0.0013: real time 0.0013 EDDIAG: cpu time 1.4711: real time 1.4747 RMM-DIIS: cpu time 10.7993: real time 10.8255 ORTHCH: cpu time 0.0525: real time 0.0526 DOS: cpu time 0.0005: real time 0.0005 CHARGE: cpu time 1.7435: real time 1.7477 MIXING: cpu time 0.2951: real time 0.2958 -------------------------------------------- LOOP: cpu time 22.0448: real time 22.0980 eigenvalue-minimisations : 48 total energy-change (2. order) :-0.3896540E-03 (-0.4392959E-04) number of electron 16.0000000 magnetization augmentation part 0.1106257 magnetization Broyden mixing: rms(total) = 0.91288E-03 rms(broyden)= 0.91284E-03 rms(prec ) = 0.97027E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8433 7.5249 3.5720 2.6232 2.6232 1.7286 1.7286 0.8324 0.8324 0.9641 0.9641 0.9609 0.9609 0.8030 0.8030 0.7279 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.09670462 Ewald energy TEWEN = 247.39057564 -Hartree energ DENC = -1036.94886690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 63.97098990 PAW double counting = 5061.91304487 -5064.79697399 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -214.66942211 atomic energy EATOM = 914.70366869 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -28.34027928 eV energy without entropy = -28.34027928 energy(sigma->0) = -28.34027928 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- POTLOK: cpu time 7.6440: real time 7.6623 SETDIJ: cpu time 0.0016: real time 0.0016 EDDIAG: cpu time 1.4817: real time 1.4853 RMM-DIIS: cpu time 9.6796: real time 9.7029 ORTHCH: cpu time 0.0510: real time 0.0511 DOS: cpu time 0.0002: real time 0.0002 CHARGE: cpu time 1.7590: real time 1.7632 MIXING: cpu time 0.3120: real time 0.3127 -------------------------------------------- LOOP: cpu time 20.9290: real time 20.9793 eigenvalue-minimisations : 40 total energy-change (2. order) :-0.2304305E-03 (-0.1690825E-05) number of electron 16.0000000 magnetization augmentation part 0.1106527 magnetization Broyden mixing: rms(total) = 0.11007E-02 rms(broyden)= 0.11007E-02 rms(prec ) = 0.11423E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9766 8.1563 3.5608 3.5608 3.0999 2.2672 1.5556 1.5556 0.8324 0.8324 0.9398 0.9398 1.0940 0.7925 0.7925 0.8567 0.7884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.09670462 Ewald energy TEWEN = 247.39057564 -Hartree energ DENC = -1036.92222360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 63.96938540 PAW double counting = 5062.03953197 -5064.92302841 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -214.69512401 atomic energy EATOM = 914.70366869 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -28.34050971 eV energy without entropy = -28.34050971 energy(sigma->0) = -28.34050971 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- POTLOK: cpu time 7.6715: real time 7.6903 SETDIJ: cpu time 0.0013: real time 0.0013 EDDIAG: cpu time 1.4612: real time 1.4647 RMM-DIIS: cpu time 9.5592: real time 9.5821 ORTHCH: cpu time 0.0527: real time 0.0528 DOS: cpu time 0.0006: real time 0.0006 CHARGE: cpu time 1.7689: real time 1.7731 MIXING: cpu time 0.3289: real time 0.3296 -------------------------------------------- LOOP: cpu time 20.8442: real time 20.8945 eigenvalue-minimisations : 39 total energy-change (2. order) :-0.1835709E-03 (-0.4515843E-05) number of electron 16.0000000 magnetization augmentation part 0.1105401 magnetization Broyden mixing: rms(total) = 0.23291E-02 rms(broyden)= 0.23291E-02 rms(prec ) = 0.23404E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9358 8.5288 4.1348 2.8889 2.8889 2.2825 1.6181 1.6181 0.8326 0.8326 1.2001 0.9319 0.9319 0.9169 0.8578 0.8578 0.7936 0.7936 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.09670462 Ewald energy TEWEN = 247.39057564 -Hartree energ DENC = -1036.99415945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 63.97309131 PAW double counting = 5061.88628724 -5064.77078764 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -214.62607370 atomic energy EATOM = 914.70366869 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -28.34069328 eV energy without entropy = -28.34069328 energy(sigma->0) = -28.34069328 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- POTLOK: cpu time 7.6847: real time 7.7031 SETDIJ: cpu time 0.0015: real time 0.0015 EDDIAG: cpu time 1.4751: real time 1.4786 RMM-DIIS: cpu time 10.9934: real time 11.0202 ORTHCH: cpu time 0.0524: real time 0.0525 DOS: cpu time 0.0006: real time 0.0006 CHARGE: cpu time 1.7744: real time 1.7787 MIXING: cpu time 0.3422: real time 0.3431 -------------------------------------------- LOOP: cpu time 22.3243: real time 22.3783 eigenvalue-minimisations : 49 total energy-change (2. order) :-0.6534761E-04 (-0.2114694E-05) number of electron 16.0000000 magnetization augmentation part 0.1104497 magnetization Broyden mixing: rms(total) = 0.30474E-02 rms(broyden)= 0.30474E-02 rms(prec ) = 0.30786E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9913 8.8375 4.8274 2.6647 2.6647 2.4899 2.4899 1.5568 1.5568 0.8326 0.8326 0.9301 0.9301 1.0541 0.9548 0.8349 0.8349 0.7758 0.7758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.09670462 Ewald energy TEWEN = 247.39057564 -Hartree energ DENC = -1037.01437174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 63.97414565 PAW double counting = 5063.01440221 -5065.89921135 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -214.60667235 atomic energy EATOM = 914.70366869 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -28.34075863 eV energy without entropy = -28.34075863 energy(sigma->0) = -28.34075863 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- POTLOK: cpu time 7.6941: real time 7.7125 SETDIJ: cpu time 0.0016: real time 0.0016 EDDIAG: cpu time 1.4770: real time 1.4805 RMM-DIIS: cpu time 9.3615: real time 9.3840 ORTHCH: cpu time 0.0525: real time 0.0527 DOS: cpu time 0.0005: real time 0.0005 CHARGE: cpu time 1.7790: real time 1.7833 MIXING: cpu time 0.3601: real time 0.3609 -------------------------------------------- LOOP: cpu time 20.7263: real time 20.7760 eigenvalue-minimisations : 37 total energy-change (2. order) :-0.3766322E-04 (-0.1162993E-05) number of electron 16.0000000 magnetization augmentation part 0.1105096 magnetization Broyden mixing: rms(total) = 0.14979E-02 rms(broyden)= 0.14979E-02 rms(prec ) = 0.15134E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0035 9.1899 5.1470 3.1409 2.5758 2.5758 2.0364 2.0364 1.3098 1.3098 0.8325 0.8325 0.9235 0.9235 0.9698 0.9698 0.8381 0.8381 0.8086 0.8086 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.09670462 Ewald energy TEWEN = 247.39057564 -Hartree energ DENC = -1036.97627491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 63.97205780 PAW double counting = 5064.76746833 -5067.65178680 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -214.64320966 atomic energy EATOM = 914.70366869 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -28.34079629 eV energy without entropy = -28.34079629 energy(sigma->0) = -28.34079629 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- POTLOK: cpu time 7.6689: real time 7.6876 SETDIJ: cpu time 0.0014: real time 0.0014 EDDIAG: cpu time 1.4631: real time 1.4667 RMM-DIIS: cpu time 10.8421: real time 10.8681 ORTHCH: cpu time 0.0524: real time 0.0525 DOS: cpu time 0.0005: real time 0.0005 CHARGE: cpu time 1.7725: real time 1.7767 MIXING: cpu time 0.3848: real time 0.3857 -------------------------------------------- LOOP: cpu time 22.1857: real time 22.2391 eigenvalue-minimisations : 48 total energy-change (2. order) :-0.1596734E-04 (-0.6312087E-06) number of electron 16.0000000 magnetization augmentation part 0.1105646 magnetization Broyden mixing: rms(total) = 0.44451E-03 rms(broyden)= 0.44451E-03 rms(prec ) = 0.45027E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0446 9.2331 5.5481 3.0483 3.0483 2.5706 2.3725 2.3725 1.4898 1.4898 0.8326 0.8326 0.9257 0.9257 1.0221 1.0221 0.8965 0.7977 0.7977 0.8331 0.8331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.09670462 Ewald energy TEWEN = 247.39057564 -Hartree energ DENC = -1036.96043559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 63.97118114 PAW double counting = 5065.35881755 -5068.24291531 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -214.65840899 atomic energy EATOM = 914.70366869 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -28.34081226 eV energy without entropy = -28.34081226 energy(sigma->0) = -28.34081226 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- POTLOK: cpu time 7.6901: real time 7.7085 SETDIJ: cpu time 0.0013: real time 0.0013 EDDIAG: cpu time 1.4703: real time 1.4742 RMM-DIIS: cpu time 10.1219: real time 10.1462 ORTHCH: cpu time 0.0525: real time 0.0527 DOS: cpu time 0.0004: real time 0.0004 CHARGE: cpu time 1.7717: real time 1.7760 MIXING: cpu time 0.3987: real time 0.3997 -------------------------------------------- LOOP: cpu time 21.5069: real time 21.5588 eigenvalue-minimisations : 43 total energy-change (2. order) :-0.1249405E-04 (-0.1004617E-06) number of electron 16.0000000 magnetization augmentation part 0.1105830 magnetization Broyden mixing: rms(total) = 0.17005E-03 rms(broyden)= 0.17005E-03 rms(prec ) = 0.17141E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0330 9.3115 5.9022 3.2871 2.8646 2.8646 2.2565 2.2565 1.6593 1.6593 0.8326 0.8326 0.9109 0.9109 1.0371 1.0371 0.8212 0.8212 0.8490 0.8490 0.8850 0.8459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.09670462 Ewald energy TEWEN = 247.39057564 -Hartree energ DENC = -1036.95277230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 63.97074023 PAW double counting = 5066.04516731 -5068.92918969 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -214.66571925 atomic energy EATOM = 914.70366869 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -28.34082475 eV energy without entropy = -28.34082475 energy(sigma->0) = -28.34082475 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- POTLOK: cpu time 7.7511: real time 7.7698 SETDIJ: cpu time 0.0014: real time 0.0014 EDDIAG: cpu time 1.4775: real time 1.4810 RMM-DIIS: cpu time 9.9866: real time 10.0108 ORTHCH: cpu time 0.0521: real time 0.0523 DOS: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 2.0870: real time 2.0920 MIXING: cpu time 0.4892: real time 0.4904 -------------------------------------------- LOOP: cpu time 21.8452: real time 21.8980 eigenvalue-minimisations : 42 total energy-change (2. order) :-0.4542188E-05 (-0.6904532E-07) number of electron 16.0000000 magnetization augmentation part 0.1105978 magnetization Broyden mixing: rms(total) = 0.39214E-03 rms(broyden)= 0.39214E-03 rms(prec ) = 0.39467E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0403 9.3674 6.0689 3.7670 2.8401 2.8401 2.5393 2.5393 1.6557 1.6557 0.8326 0.8326 0.9238 0.9238 1.0668 0.9729 0.9729 0.9112 0.9112 0.8440 0.8440 0.7892 0.7892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.09670462 Ewald energy TEWEN = 247.39057564 -Hartree energ DENC = -1036.94457693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 63.97027781 PAW double counting = 5066.03676746 -5068.92068946 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -214.67355713 atomic energy EATOM = 914.70366869 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -28.34082929 eV energy without entropy = -28.34082929 energy(sigma->0) = -28.34082929 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- POTLOK: cpu time 8.9558: real time 8.9829 SETDIJ: cpu time 0.0017: real time 0.0018 EDDIAG: cpu time 1.7457: real time 1.7499 RMM-DIIS: cpu time 12.4906: real time 12.5207 ORTHCH: cpu time 0.0531: real time 0.0532 DOS: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 2.2062: real time 2.2119 MIXING: cpu time 0.5461: real time 0.5474 -------------------------------------------- LOOP: cpu time 25.9997: real time 26.0681 eigenvalue-minimisations : 42 total energy-change (2. order) :-0.2690320E-05 (-0.5570044E-08) number of electron 16.0000000 magnetization augmentation part 0.1105992 magnetization Broyden mixing: rms(total) = 0.26696E-03 rms(broyden)= 0.26696E-03 rms(prec ) = 0.27060E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0422 9.4431 6.4254 4.3745 2.9914 2.9914 2.5250 1.8991 1.8991 1.5419 1.5419 0.8326 0.8326 0.9185 0.9185 1.0226 1.0226 0.9525 0.9525 0.8024 0.8024 0.8202 0.8202 0.6410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.09670462 Ewald energy TEWEN = 247.39057564 -Hartree energ DENC = -1036.94511102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 63.97030255 PAW double counting = 5065.65718800 -5068.54111932 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -214.67304114 atomic energy EATOM = 914.70366869 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -28.34083198 eV energy without entropy = -28.34083198 energy(sigma->0) = -28.34083198 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- POTLOK: cpu time 9.3987: real time 9.4269 SETDIJ: cpu time 0.0015: real time 0.0015 EDDIAG: cpu time 1.7531: real time 1.7573 RMM-DIIS: cpu time 10.9870: real time 11.0143 ORTHCH: cpu time 0.0532: real time 0.0533 DOS: cpu time 0.0004: real time 0.0004 CHARGE: cpu time 2.1558: real time 2.1611 MIXING: cpu time 0.5771: real time 0.5785 -------------------------------------------- LOOP: cpu time 24.9266: real time 24.9931 eigenvalue-minimisations : 34 total energy-change (2. order) :-0.9984269E-06 (-0.1780315E-08) number of electron 16.0000000 magnetization augmentation part 0.1105978 magnetization Broyden mixing: rms(total) = 0.19719E-03 rms(broyden)= 0.19719E-03 rms(prec ) = 0.20075E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0237 9.4686 6.5653 4.5536 2.9419 2.9419 2.6868 2.2582 1.6878 1.6878 1.3519 0.8326 0.8326 0.9069 0.9069 0.9566 0.9566 1.0217 1.0217 0.9058 0.9058 0.8140 0.8140 0.7751 0.7751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.09670462 Ewald energy TEWEN = 247.39057564 -Hartree energ DENC = -1036.94637307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 63.97036793 PAW double counting = 5065.52770425 -5068.41165017 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -214.67183088 atomic energy EATOM = 914.70366869 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -28.34083298 eV energy without entropy = -28.34083298 energy(sigma->0) = -28.34083298 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- POTLOK: cpu time 8.9642: real time 8.9860 SETDIJ: cpu time 0.0015: real time 0.0015 EDDIAG: cpu time 1.6174: real time 1.6224 RMM-DIIS: cpu time 11.7490: real time 11.7779 ORTHCH: cpu time 0.0619: real time 0.0621 DOS: cpu time 0.0006: real time 0.0006 CHARGE: cpu time 2.1670: real time 2.1736 MIXING: cpu time 0.6128: real time 0.6143 -------------------------------------------- LOOP: cpu time 25.1744: real time 25.2383 eigenvalue-minimisations : 42 total energy-change (2. order) :-0.4557878E-06 (-0.6069651E-08) number of electron 16.0000000 magnetization augmentation part 0.1105934 magnetization Broyden mixing: rms(total) = 0.14046E-03 rms(broyden)= 0.14046E-03 rms(prec ) = 0.14236E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0432 9.4786 6.8086 4.8374 2.9755 2.9755 2.5612 2.2733 2.2733 1.6314 1.6314 1.2040 1.2040 0.8326 0.8326 0.9236 0.9236 0.9498 0.9498 0.9065 0.8808 0.8808 0.8134 0.8134 0.7591 0.7591 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.09670462 Ewald energy TEWEN = 247.39057564 -Hartree energ DENC = -1036.94860821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 63.97048719 PAW double counting = 5065.57246986 -5068.45644144 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -214.66968978 atomic energy EATOM = 914.70366869 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -28.34083344 eV energy without entropy = -28.34083344 energy(sigma->0) = -28.34083344 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- POTLOK: cpu time 9.0231: real time 9.0447 SETDIJ: cpu time 0.0023: real time 0.0023 EDDIAG: cpu time 1.8458: real time 1.8510 RMM-DIIS: cpu time 11.3205: real time 11.3497 ORTHCH: cpu time 0.0655: real time 0.0656 DOS: cpu time 0.0004: real time 0.0004 CHARGE: cpu time 2.1578: real time 2.1631 MIXING: cpu time 0.6525: real time 0.6540 -------------------------------------------- LOOP: cpu time 25.0678: real time 25.1309 eigenvalue-minimisations : 39 total energy-change (2. order) :-0.5099819E-06 (-0.5763795E-08) number of electron 16.0000000 magnetization augmentation part 0.1105892 magnetization Broyden mixing: rms(total) = 0.49855E-04 rms(broyden)= 0.49855E-04 rms(prec ) = 0.50730E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0610 9.5062 7.0952 4.9171 2.8109 2.8109 3.0317 2.5806 2.5806 1.6558 1.6558 1.2909 1.2909 0.8326 0.8326 0.9175 0.9175 1.0173 1.0173 0.9439 0.9439 0.8921 0.8921 0.8001 0.8001 0.7761 0.7761 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.09670462 Ewald energy TEWEN = 247.39057564 -Hartree energ DENC = -1036.95083535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 63.97060732 PAW double counting = 5065.51832384 -5068.40231851 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -214.66756020 atomic energy EATOM = 914.70366869 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -28.34083395 eV energy without entropy = -28.34083395 energy(sigma->0) = -28.34083395 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- POTLOK: cpu time 9.4370: real time 9.4610 SETDIJ: cpu time 0.0014: real time 0.0014 EDDIAG: cpu time 1.7846: real time 1.7890 RMM-DIIS: cpu time 10.2647: real time 10.2908 ORTHCH: cpu time 0.0572: real time 0.0574 DOS: cpu time 0.0003: real time 0.0003 CHARGE: cpu time 2.2263: real time 2.2382 MIXING: cpu time 0.6502: real time 0.6518 -------------------------------------------- LOOP: cpu time 24.4217: real time 24.4897 eigenvalue-minimisations : 34 total energy-change (2. order) :-0.3252635E-06 (-0.1585956E-08) number of electron 16.0000000 magnetization augmentation part 0.1105879 magnetization Broyden mixing: rms(total) = 0.20063E-04 rms(broyden)= 0.20063E-04 rms(prec ) = 0.20440E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9955 9.5104 7.0833 4.9415 2.8746 2.8746 2.9148 2.5976 2.5976 1.6371 1.6371 1.1962 1.1962 0.8326 0.8326 0.9142 0.9142 0.9920 0.9920 0.9590 0.9590 0.9058 0.8575 0.7923 0.7923 0.7626 0.7626 0.5478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.09670462 Ewald energy TEWEN = 247.39057564 -Hartree energ DENC = -1036.95185260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 63.97066329 PAW double counting = 5065.53060872 -5068.41461353 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -214.66658910 atomic energy EATOM = 914.70366869 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -28.34083427 eV energy without entropy = -28.34083427 energy(sigma->0) = -28.34083427 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- POTLOK: cpu time 9.2407: real time 9.2630 SETDIJ: cpu time 0.0017: real time 0.0017 EDDIAG: cpu time 1.4769: real time 1.4817 RMM-DIIS: cpu time 11.3022: real time 11.3307 ORTHCH: cpu time 0.0631: real time 0.0632 DOS: cpu time 0.0005: real time 0.0005 CHARGE: cpu time 2.3118: real time 2.3174 MIXING: cpu time 0.6911: real time 0.6929 -------------------------------------------- LOOP: cpu time 25.0881: real time 25.1512 eigenvalue-minimisations : 38 total energy-change (2. order) :-0.6773371E-07 (-0.1062542E-08) number of electron 16.0000000 magnetization augmentation part 0.1105866 magnetization Broyden mixing: rms(total) = 0.91623E-05 rms(broyden)= 0.91622E-05 rms(prec ) = 0.93300E-05 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0350 9.5609 7.3253 5.2812 3.4093 3.0686 3.0686 2.5176 2.5176 1.6549 1.6549 1.3593 1.3593 0.8326 0.8326 1.1378 1.1378 0.9187 0.9187 0.9231 0.9231 0.9599 0.9599 0.8044 0.8044 0.8670 0.7837 0.7837 0.6135 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.09670462 Ewald energy TEWEN = 247.39057564 -Hartree energ DENC = -1036.95231133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 63.97068818 PAW double counting = 5065.53250092 -5068.41651070 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -214.66615036 atomic energy EATOM = 914.70366869 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -28.34083434 eV energy without entropy = -28.34083434 energy(sigma->0) = -28.34083434 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- POTLOK: cpu time 8.9953: real time 9.0236 SETDIJ: cpu time 0.0013: real time 0.0013 EDDIAG: cpu time 1.7498: real time 1.7541 RMM-DIIS: cpu time 10.2017: real time 10.2275 ORTHCH: cpu time 0.0697: real time 0.0699 DOS: cpu time 0.0010: real time 0.0010 CHARGE: cpu time 2.3582: real time 2.3639 MIXING: cpu time 0.7483: real time 0.7500 -------------------------------------------- LOOP: cpu time 24.1252: real time 24.1912 eigenvalue-minimisations : 30 total energy-change (2. order) :-0.1850694E-06 (-0.1083993E-08) number of electron 16.0000000 magnetization augmentation part 0.1105855 magnetization Broyden mixing: rms(total) = 0.24782E-04 rms(broyden)= 0.24782E-04 rms(prec ) = 0.25063E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0617 9.6214 7.6279 5.7723 3.9386 3.0939 3.0939 2.4466 2.3085 2.3085 1.6327 1.6327 1.2031 1.2031 0.8326 0.8326 0.9145 0.9145 0.9829 0.9829 1.0725 1.0725 0.8797 0.8439 0.8439 0.7937 0.7937 0.7513 0.7513 0.6430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.09670462 Ewald energy TEWEN = 247.39057564 -Hartree energ DENC = -1036.95290231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 63.97072072 PAW double counting = 5065.51687695 -5068.40089356 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -214.66558527 atomic energy EATOM = 914.70366869 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -28.34083452 eV energy without entropy = -28.34083452 energy(sigma->0) = -28.34083452 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- POTLOK: cpu time 8.6297: real time 8.6582 SETDIJ: cpu time 0.0016: real time 0.0016 EDDIAG: cpu time 1.6518: real time 1.6558 RMM-DIIS: cpu time 10.4320: real time 10.4580 ORTHCH: cpu time 0.0607: real time 0.0608 DOS: cpu time 0.0006: real time 0.0006 CHARGE: cpu time 1.9045: real time 1.9091 MIXING: cpu time 0.6194: real time 0.6209 -------------------------------------------- LOOP: cpu time 23.3002: real time 23.3650 eigenvalue-minimisations : 30 total energy-change (2. order) :-0.1145991E-06 (-0.9243699E-09) number of electron 16.0000000 magnetization augmentation part 0.1105845 magnetization Broyden mixing: rms(total) = 0.45365E-04 rms(broyden)= 0.45365E-04 rms(prec ) = 0.45860E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0554 9.6712 7.9403 5.8112 4.2777 3.1164 3.1164 2.4899 2.2563 2.2563 1.7099 1.7099 1.1221 1.1221 0.8326 0.8326 1.0892 1.0892 0.9200 0.9200 1.0619 0.9253 0.9253 0.8041 0.8041 0.8891 0.8891 0.8492 0.8492 0.6905 0.6905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.09670462 Ewald energy TEWEN = 247.39057564 -Hartree energ DENC = -1036.95334531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 63.97074540 PAW double counting = 5065.50118967 -5068.38521272 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -214.66516064 atomic energy EATOM = 914.70366869 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -28.34083464 eV energy without entropy = -28.34083464 energy(sigma->0) = -28.34083464 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- POTLOK: cpu time 8.5828: real time 8.6041 SETDIJ: cpu time 0.0014: real time 0.0014 EDDIAG: cpu time 1.6693: real time 1.6733 RMM-DIIS: cpu time 10.6530: real time 10.6839 ORTHCH: cpu time 0.0590: real time 0.0592 DOS: cpu time 0.0007: real time 0.0007 CHARGE: cpu time 1.8482: real time 1.8527 MIXING: cpu time 0.6495: real time 0.6511 -------------------------------------------- LOOP: cpu time 23.4638: real time 23.5263 eigenvalue-minimisations : 32 total energy-change (2. order) :-0.3223522E-07 (-0.2489422E-09) number of electron 16.0000000 magnetization augmentation part 0.1105843 magnetization Broyden mixing: rms(total) = 0.32658E-04 rms(broyden)= 0.32658E-04 rms(prec ) = 0.33131E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9959 9.6676 7.9536 5.7782 4.2761 3.1497 3.1497 2.4817 2.3720 1.8707 1.8707 1.6817 1.1331 1.1331 0.8326 0.8326 1.0821 1.0821 0.9215 0.9215 1.1164 0.9019 0.9019 0.8046 0.8046 0.9055 0.9055 0.8548 0.8548 0.2562 0.6878 0.6878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.09670462 Ewald energy TEWEN = 247.39057564 -Hartree energ DENC = -1036.95291144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 63.97072221 PAW double counting = 5065.51919258 -5068.40321087 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -214.66557610 atomic energy EATOM = 914.70366869 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -28.34083467 eV energy without entropy = -28.34083467 energy(sigma->0) = -28.34083467 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- POTLOK: cpu time 8.5484: real time 8.5704 SETDIJ: cpu time 0.0016: real time 0.0016 EDDIAG: cpu time 1.6819: real time 1.6859 RMM-DIIS: cpu time 11.5559: real time 11.5900 ORTHCH: cpu time 0.0610: real time 0.0611 DOS: cpu time 0.0006: real time 0.0006 -------------------------------------------- LOOP: cpu time 21.8493: real time 21.9095 eigenvalue-minimisations : 35 total energy-change (2. order) :-0.5719812E-08 (-0.5881873E-10) number of electron 16.0000000 magnetization augmentation part 0.1105843 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.09670462 Ewald energy TEWEN = 247.39057564 -Hartree energ DENC = -1036.95274706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 63.97071319 PAW double counting = 5065.51950922 -5068.40352550 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -214.66573348 atomic energy EATOM = 914.70366869 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -28.34083468 eV energy without entropy = -28.34083468 energy(sigma->0) = -28.34083468 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.5955 0.4325 (the norm of the test charge is 1.0000) 1-119.5768 2-119.7330 3 -46.9125 4 -47.1157 5 -47.1365 6 -47.1399 E-fermi : -6.7437 XC(G=0): -0.1760 alpha+bet : -0.0402 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.7993 2.00000 2 -24.6817 2.00000 3 -12.6088 2.00000 4 -12.4638 2.00000 5 -9.3687 2.00000 6 -9.2323 2.00000 7 -7.1633 2.00000 8 -7.0149 2.00000 9 -1.2206 0.00000 10 -1.0215 0.00000 11 0.0535 0.00000 12 0.2161 0.00000 13 0.2366 0.00000 14 0.2520 0.00000 15 0.3607 0.00000 16 0.5197 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 26.736 32.699 0.059 -0.001 -0.040 0.078 -0.001 -0.053 32.699 39.992 0.072 -0.001 -0.049 0.095 -0.001 -0.064 0.059 0.072 -9.436 0.001 -0.010 -12.552 0.001 -0.013 -0.001 -0.001 0.001 -9.391 0.000 0.001 -12.491 0.001 -0.040 -0.049 -0.010 0.000 -9.444 -0.013 0.001 -12.563 0.078 0.095 -12.552 0.001 -0.013 -16.684 0.001 -0.017 -0.001 -0.001 0.001 -12.491 0.001 0.001 -16.602 0.001 -0.053 -0.064 -0.013 0.001 -12.563 -0.017 0.001 -16.699 total augmentation occupancy for first ion, spin component: 1 16.309 -14.437 -9.031 0.089 6.355 4.024 -0.039 -2.880 -14.437 13.923 7.645 -0.075 -5.410 -3.600 0.035 2.589 -9.031 7.645 8.123 -0.065 0.954 -3.668 0.042 -0.623 0.089 -0.075 -0.065 3.991 -0.047 0.042 -1.006 0.031 6.355 -5.410 0.954 -0.047 9.349 -0.624 0.031 -4.435 4.024 -3.600 -3.668 0.042 -0.624 1.693 -0.023 0.350 -0.039 0.035 0.042 -1.006 0.031 -0.023 0.254 -0.017 -2.880 2.589 -0.623 0.031 -4.435 0.350 -0.017 2.124 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- CHARGE: cpu time 2.3607: real time 2.3666 FORLOC: cpu time 0.3467: real time 0.3476 FORNL : cpu time 0.4188: real time 0.4200 STRESS: cpu time 6.8955: real time 6.9122 FORCOR: cpu time 8.2739: real time 8.2938 FORHAR: cpu time 2.4135: real time 2.4198 MIXING: cpu time 0.8330: real time 0.8350 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 0.09670 0.09670 0.09670 Ewald 44.43709 111.97467 90.97875 48.57095 -1.05568 -1.20702 Hartree 312.66211 364.44836 359.83992 10.84590 -0.21030 -0.23663 E(xc) -72.99191 -72.83952 -72.99285 0.22421 -0.00560 -0.00579 Local -643.16263 -754.02351 -737.27158 -44.88721 0.91799 1.06557 n-local -42.68001 -41.36498 -42.37574 2.48098 -0.05873 -0.06449 augment 1.32366 1.05934 1.33191 -0.32385 0.00853 0.00826 Kinetic 398.16527 386.91763 397.59899 -18.18450 0.44415 0.47116 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.14971 -3.73130 -2.79389 -1.27352 0.04036 0.03106 in kB -0.51025 -0.88566 -0.66316 -0.30228 0.00958 0.00737 external pressure = -0.69 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 1500.00 volume of cell : 6750.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 15.000000000 15.000000000 0.033333333 0.066666667 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.468E+02 0.442E+02 -.434E+00 0.746E+02 -.847E+02 0.837E+00 -.285E+02 0.429E+02 -.435E+00 0.128E-03 -.208E-03 0.192E-05 -.741E+01 -.487E+02 0.190E-01 0.279E+02 0.930E+02 -.552E-01 -.216E+02 -.467E+02 0.512E-01 0.918E-04 0.193E-03 -.298E-06 -.305E+02 -.762E+02 0.127E+01 0.320E+02 0.800E+02 -.133E+01 -.228E+01 -.620E+01 0.103E+00 -.133E-04 -.819E-04 0.125E-05 0.808E+02 -.472E+01 -.462E+00 -.865E+02 0.507E+01 0.494E+00 0.728E+01 -.451E+00 -.394E-01 0.816E-04 -.217E-04 -.209E-06 0.230E+02 0.440E+02 -.664E+02 -.242E+02 -.465E+02 0.702E+02 0.173E+01 0.369E+01 -.552E+01 0.231E-04 0.490E-04 -.494E-04 0.227E+02 0.443E+02 0.663E+02 -.239E+02 -.469E+02 -.701E+02 0.171E+01 0.372E+01 0.552E+01 0.229E-04 0.492E-04 0.493E-04 ----------------------------------------------------------------------------------------------- 0.417E+02 0.301E+01 0.320E+00 0.000E+00 0.213E-13 -.142E-13 -.417E+02 -.301E+01 -.320E+00 0.334E-03 -.211E-04 0.257E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.63802 1.57110 1.76000 -0.719072 2.472756 -0.030872 26.36198 1.57110 1.76000 -1.075376 -2.334989 0.015085 3.95828 2.55412 1.74392 -0.810143 -2.365156 0.038942 2.63613 1.66728 1.76493 1.525263 -0.107359 -0.008087 26.09174 0.99418 2.56104 0.545647 1.167904 -1.728483 26.09550 0.99080 0.96072 0.533680 1.166843 1.713414 ----------------------------------------------------------------------------------- total drift: 0.000060 -0.000041 -0.000020 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -28.34083468 eV energy without entropy= -28.34083468 energy(sigma->0) = -28.34083468 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 9.0386: real time 9.0662 -------------------------------------------------------------------------------------------------------- LOOP+: cpu time 859.2600: real time 861.4263 4ORBIT: cpu time 0.0000: real time 0.0000 total amount of memory used by VASP MPI-rank0 1504469. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 199352. kBytes fftplans : 295613. kBytes grid : 965246. kBytes one-center: 18. kBytes wavefun : 14240. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 877.816 User time (sec): 847.517 System time (sec): 30.300 Elapsed time (sec): 880.605 Maximum memory used (kb): 3453896. Average memory used (kb): 0. Minor page faults: 702128 Major page faults: 7 Voluntary context switches: 10645