OUTCAR

 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