 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Jun 07 2018 19:26:33) complex          
  
 executed on             LinuxIFC date 2021.01.26  12:11:38
 running on  144 total cores
 distrk:  each k-point on  144 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  24 cores,    6 groups


--------------------------------------------------------------------------------------------------------


 INCAR:
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H 15Jun2001                                                 
   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  =    1.100    outmost cutoff radius                                   
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    1.123    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    radius for radial grids                                 
   RDEPT  =    0.926    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     -6.4927494     23  1.100                                             
     0      6.8029130     23  1.100                                             
     1     -4.0817478     23  1.100                                             
  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 H 15Jun2001                   :
 energy of atom  1       EATOM=  -12.4884
 kinetic energy error for atom=    0.0020 (will be added to EATOM!!)
 
 
 POSCAR: FeNP                                    
  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  0.476  0.465  0.455-   2 0.74
   2  0.476  0.465  0.488-   1 0.74
 

IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.

 
 
 KPOINTS: K-Points                                

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      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
 


--------------------------------------------------------------------------------------------------------




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=      6
   number of dos      NEDOS =    301   number of ions     NIONS =      2
   non local maximal  LDIM  =      3   non local SUM 2l+1 LMDIM =      5
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   2204
   dimension x,y,z NGX =   160 NGY =  160 NGZ =  160
   dimension x,y,z NGXF=   320 NGYF=  320 NGZF=  320
   support grid    NGXF=   320 NGYF=  320 NGZF=  320
   ions per type =               2
   NGX,Y,Z   is equivalent  to a cutoff of  12.67, 12.37, 12.09 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  25.33, 24.74, 24.18 a.u.

 SYSTEM =  Fe57CCD                                 
 POSCAR =  FeNP                                    

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  500.0 eV  36.75 Ry    6.06 a.u.  38.29 39.20 40.11*2*pi/ulx,y,z
   ENINI  =  500.0     initial cutoff
   ENAUG  =  400.0 eV  augmentation charge cutoff
   NELM   =    650;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-03   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
 Ionic relaxation
   EDIFFG = -.2E-01   stopping-criterion for IOM
   NSW    =    300    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    300    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 =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =     -1    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.2000    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=  -0.101E-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 =   1.00
  Ionic Valenz
   ZVAL   =   1.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =       2.0000    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  =   0.02  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 = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.42E-05  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =    4966.50     33515.60
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.095953  0.181325  0.125268  0.009207
  Thomas-Fermi vector in A             =   0.660515
 
 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       =     11    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



--------------------------------------------------------------------------------------------------------


 quasi-Newton-method for relaxation of ions
 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            5
 reciprocal scheme for non local part
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.02


--------------------------------------------------------------------------------------------------------


  energy-cutoff  :      500.00
  volume of cell :     9933.00
      direct lattice vectors                 reciprocal lattice vectors
    21.000000000  0.000000000  0.000000000     0.047619048  0.000000000  0.000000000
     0.000000000 21.500000000  0.000000000     0.000000000  0.046511628  0.000000000
     0.000000000  0.000000000 22.000000000     0.000000000  0.000000000  0.045454545

  length of vectors
    21.000000000 21.500000000 22.000000000     0.047619048  0.046511628  0.045454545


 
 k-points in units of 2pi/SCALE and weight: K-Points                                
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: K-Points                                
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.47619048  0.46511628  0.45454545
   0.47619048  0.46511628  0.48818182
 
 position of ions in cartesian coordinates  (Angst):
  10.00000000 10.00000000 10.00000000
  10.00000000 10.00000000 10.74000000
 


--------------------------------------------------------------------------------------------------------


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:  252071

 maximum and minimum number of plane-waves per node :     10510    10492

 maximum number of plane-waves:    252071
 maximum index in each direction: 
   IXMAX=   38   IYMAX=   39   IZMAX=   40
   IXMIN=  -38   IYMIN=  -39   IZMIN=  -40


 parallel 3D FFT for wavefunctions:
    minimum data exchange during FFTs selected (reduces bandwidth)
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 total amount of memory used by VASP MPI-rank0    68023. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        756. kBytes
   fftplans  :      15106. kBytes
   grid      :      21992. kBytes
   one-center:          1. kBytes
   wavefun   :        168. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 77   NGY = 79   NGZ = 81
  (NGX  =320   NGY  =320   NGZ  =320)
  gives a total of 492723 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron       2.0000000 magnetization 
 keeping initial charge density in first step


--------------------------------------------------------------------------------------------------------


 Maximum index for augmentation-charges            0 (set IRDMAX)


--------------------------------------------------------------------------------------------------------


 First call to EWALD:  gamma=   0.082
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time    0.0016: real time    0.0016


--------------------------------------- Iteration      1(   1)  ---------------------------------------


    POTLOK:  cpu time    0.2538: real time    0.2588
    SETDIJ:  cpu time    0.0014: real time    0.0015
     EDDAV:  cpu time    0.0619: real time    0.0624
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.3174: real time    0.3229

 eigenvalue-minimisations  :    18
 total energy-change (2. order) : 0.8334388E+00  (-0.4114093E+02)
 number of electron       2.0000000 magnetization 
 augmentation part        2.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00098104
  Ewald energy   TEWEN  =        15.66146407
  -Hartree energ DENC   =       -24.92830494
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.35648417
  PAW double counting   =         4.26805487       -4.28581044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.21228972
  atomic energy  EATOM  =        24.97285975
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         0.83343881 eV

  energy without entropy =        0.83343881  energy(sigma->0) =        0.83343881


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   2)  ---------------------------------------


     EDDAV:  cpu time    0.0598: real time    0.0632
       DOS:  cpu time    0.0002: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0599: real time    0.0634

 eigenvalue-minimisations  :    18
 total energy-change (2. order) :-0.8188061E+01  (-0.8188061E+01)
 number of electron       2.0000000 magnetization 
 augmentation part        2.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00098104
  Ewald energy   TEWEN  =        15.66146407
  -Hartree energ DENC   =       -24.92830494
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.35648417
  PAW double counting   =         4.26805487       -4.28581044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -27.40035043
  atomic energy  EATOM  =        24.97285975
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.35462191 eV

  energy without entropy =       -7.35462191  energy(sigma->0) =       -7.35462191


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   3)  ---------------------------------------


     EDDAV:  cpu time    0.0748: real time    0.0781
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0749: real time    0.0783

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1207333E+00  (-0.1207333E+00)
 number of electron       2.0000000 magnetization 
 augmentation part        2.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00098104
  Ewald energy   TEWEN  =        15.66146407
  -Hartree energ DENC   =       -24.92830494
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.35648417
  PAW double counting   =         4.26805487       -4.28581044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -27.52108376
  atomic energy  EATOM  =        24.97285975
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.47535523 eV

  energy without entropy =       -7.47535523  energy(sigma->0) =       -7.47535523


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   4)  ---------------------------------------


     EDDAV:  cpu time    0.0449: real time    0.0482
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0450: real time    0.0483

 eigenvalue-minimisations  :    12
 total energy-change (2. order) :-0.3807901E-04  (-0.3807901E-04)
 number of electron       2.0000000 magnetization 
 augmentation part        2.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00098104
  Ewald energy   TEWEN  =        15.66146407
  -Hartree energ DENC   =       -24.92830494
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.35648417
  PAW double counting   =         4.26805487       -4.28581044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -27.52112184
  atomic energy  EATOM  =        24.97285975
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.47539331 eV

  energy without entropy =       -7.47539331  energy(sigma->0) =       -7.47539331


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   5)  ---------------------------------------


     EDDAV:  cpu time    0.0595: real time    0.0630
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0353: real time    0.0355
    MIXING:  cpu time    0.0054: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    0.1004: real time    0.1042

 eigenvalue-minimisations  :    18
 total energy-change (2. order) :-0.1159042E-06  (-0.1159032E-06)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0474985 magnetization 

 Broyden mixing:
  rms(total) = 0.45523E+00    rms(broyden)= 0.45516E+00
  rms(prec ) = 0.48452E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00098104
  Ewald energy   TEWEN  =        15.66146407
  -Hartree energ DENC   =       -24.92830494
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.35648417
  PAW double counting   =         4.26805487       -4.28581044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -27.52112195
  atomic energy  EATOM  =        24.97285975
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.47539343 eV

  energy without entropy =       -7.47539343  energy(sigma->0) =       -7.47539343


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   6)  ---------------------------------------


    POTLOK:  cpu time    0.2300: real time    0.2338
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0121: real time    0.0122
  RMM-DIIS:  cpu time    0.0465: real time    0.0467
    ORTHCH:  cpu time    0.0010: real time    0.0010
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0342: real time    0.0343
    MIXING:  cpu time    0.0056: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time    0.3309: real time    0.3351

 eigenvalue-minimisations  :    12
 total energy-change (2. order) : 0.4592812E+00  (-0.1843949E-01)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0456407 magnetization 

 Broyden mixing:
  rms(total) = 0.24981E+00    rms(broyden)= 0.24981E+00
  rms(prec ) = 0.26742E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1914
  2.1914

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00098104
  Ewald energy   TEWEN  =        15.66146407
  -Hartree energ DENC   =       -27.46888616
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.71958533
  PAW double counting   =        10.94566066      -10.97760547
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -24.87017146
  atomic energy  EATOM  =        24.97285975
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.01611225 eV

  energy without entropy =       -7.01611225  energy(sigma->0) =       -7.01611225


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   7)  ---------------------------------------


    POTLOK:  cpu time    0.2293: real time    0.2300
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0119: real time    0.0119
  RMM-DIIS:  cpu time    0.0458: real time    0.0459
    ORTHCH:  cpu time    0.0011: real time    0.0011
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0343: real time    0.0344
    MIXING:  cpu time    0.0050: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    0.3287: real time    0.3296

 eigenvalue-minimisations  :    12
 total energy-change (2. order) : 0.2527095E+00  (-0.4969751E-01)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0426361 magnetization 

 Broyden mixing:
  rms(total) = 0.29847E-01    rms(broyden)= 0.29821E-01
  rms(prec ) = 0.32592E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5715
  2.5715  2.5715

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00098104
  Ewald energy   TEWEN  =        15.66146407
  -Hartree energ DENC   =       -31.37746686
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.28610170
  PAW double counting   =        24.15691293      -24.21173036
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.25252504
  atomic energy  EATOM  =        24.97285975
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76340276 eV

  energy without entropy =       -6.76340276  energy(sigma->0) =       -6.76340276


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   8)  ---------------------------------------


    POTLOK:  cpu time    0.2264: real time    0.2303
    SETDIJ:  cpu time    0.0011: real time    0.0011
    EDDIAG:  cpu time    0.0119: real time    0.0120
  RMM-DIIS:  cpu time    0.0458: real time    0.0459
    ORTHCH:  cpu time    0.0010: real time    0.0010
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0343: real time    0.0344
    MIXING:  cpu time    0.0051: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    0.3257: real time    0.3298

 eigenvalue-minimisations  :    12
 total energy-change (2. order) :-0.4149675E-02  (-0.5149777E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0427153 magnetization 

 Broyden mixing:
  rms(total) = 0.23871E-01    rms(broyden)= 0.23870E-01
  rms(prec ) = 0.26017E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9828
  0.9368  2.5059  2.5059

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00098104
  Ewald energy   TEWEN  =        15.66146407
  -Hartree energ DENC   =       -31.28565883
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.25794191
  PAW double counting   =        22.88510578      -22.93362761
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.32661854
  atomic energy  EATOM  =        24.97285975
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76755244 eV

  energy without entropy =       -6.76755244  energy(sigma->0) =       -6.76755244


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   9)  ---------------------------------------


    POTLOK:  cpu time    0.2263: real time    0.2307
    SETDIJ:  cpu time    0.0011: real time    0.0011
    EDDIAG:  cpu time    0.0119: real time    0.0120
  RMM-DIIS:  cpu time    0.0460: real time    0.0461
    ORTHCH:  cpu time    0.0010: real time    0.0010
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0342: real time    0.0343
    MIXING:  cpu time    0.0051: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    0.3258: real time    0.3304

 eigenvalue-minimisations  :    12
 total energy-change (2. order) : 0.3466780E-02  (-0.3912398E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0424777 magnetization 

 Broyden mixing:
  rms(total) = 0.37979E-02    rms(broyden)= 0.37950E-02
  rms(prec ) = 0.55717E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5876
  4.2919  1.0027  2.6908  2.3651

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00098104
  Ewald energy   TEWEN  =        15.66146407
  -Hartree energ DENC   =       -31.70045230
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.31399333
  PAW double counting   =        24.23641398      -24.28701622
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.96232931
  atomic energy  EATOM  =        24.97285975
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76408566 eV

  energy without entropy =       -6.76408566  energy(sigma->0) =       -6.76408566


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  10)  ---------------------------------------


    POTLOK:  cpu time    0.2246: real time    0.2284
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0119: real time    0.0119
  RMM-DIIS:  cpu time    0.0451: real time    0.0452
    ORTHCH:  cpu time    0.0010: real time    0.0010
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0344: real time    0.0344
    MIXING:  cpu time    0.0053: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    0.3236: real time    0.3277

 eigenvalue-minimisations  :    12
 total energy-change (2. order) :-0.1252784E-02  (-0.1346157E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0423814 magnetization 

 Broyden mixing:
  rms(total) = 0.28550E-02    rms(broyden)= 0.28542E-02
  rms(prec ) = 0.33061E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2064
  4.1922  2.4709  2.4387  0.9651  0.9651

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00098104
  Ewald energy   TEWEN  =        15.66146407
  -Hartree energ DENC   =       -31.91704099
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.33355688
  PAW double counting   =        24.29973741      -24.35102423
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.76587236
  atomic energy  EATOM  =        24.97285975
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76533844 eV

  energy without entropy =       -6.76533844  energy(sigma->0) =       -6.76533844


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  11)  ---------------------------------------


    POTLOK:  cpu time    0.2241: real time    0.2280
    SETDIJ:  cpu time    0.0014: real time    0.0013
    EDDIAG:  cpu time    0.0119: real time    0.0120
  RMM-DIIS:  cpu time    0.0435: real time    0.0436
    ORTHCH:  cpu time    0.0010: real time    0.0010
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0341: real time    0.0341
    MIXING:  cpu time    0.0052: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    0.3213: real time    0.3255

 eigenvalue-minimisations  :    11
 total energy-change (2. order) :-0.5245906E-03  (-0.1695297E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0423805 magnetization 

 Broyden mixing:
  rms(total) = 0.12270E-02    rms(broyden)= 0.12269E-02
  rms(prec ) = 0.17651E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6977
  5.3747  3.9534  2.5728  2.2795  1.0028  1.0028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00098104
  Ewald energy   TEWEN  =        15.66146407
  -Hartree energ DENC   =       -31.90789098
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.33100291
  PAW double counting   =        24.24678383      -24.29778692
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.77327672
  atomic energy  EATOM  =        24.97285975
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76586303 eV

  energy without entropy =       -6.76586303  energy(sigma->0) =       -6.76586303


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  12)  ---------------------------------------


    POTLOK:  cpu time    0.2250: real time    0.2288
    SETDIJ:  cpu time    0.0013: real time    0.0013
    EDDIAG:  cpu time    0.0119: real time    0.0120
  RMM-DIIS:  cpu time    0.0455: real time    0.0456
    ORTHCH:  cpu time    0.0011: real time    0.0011
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0342: real time    0.0343
    MIXING:  cpu time    0.0053: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    0.3244: real time    0.3284

 eigenvalue-minimisations  :    12
 total energy-change (2. order) :-0.1910248E-02  (-0.4300442E-04)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0423909 magnetization 

 Broyden mixing:
  rms(total) = 0.90318E-03    rms(broyden)= 0.90318E-03
  rms(prec ) = 0.10271E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8615
  5.9501  1.0010  1.0554  3.3897  3.3897  2.2530  2.9917

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00098104
  Ewald energy   TEWEN  =        15.66146407
  -Hartree energ DENC   =       -31.89274905
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.32511121
  PAW double counting   =        24.18106708      -24.23179057
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.78471682
  atomic energy  EATOM  =        24.97285975
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76777328 eV

  energy without entropy =       -6.76777328  energy(sigma->0) =       -6.76777328


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  13)  ---------------------------------------


    POTLOK:  cpu time    0.2278: real time    0.2318
    SETDIJ:  cpu time    0.0013: real time    0.0013
    EDDIAG:  cpu time    0.0118: real time    0.0119
  RMM-DIIS:  cpu time    0.0434: real time    0.0435
    ORTHCH:  cpu time    0.0011: real time    0.0011
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0339: real time    0.0339
    MIXING:  cpu time    0.0055: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    0.3249: real time    0.3291

 eigenvalue-minimisations  :    11
 total energy-change (2. order) :-0.2954580E-03  (-0.3342797E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0423751 magnetization 

 Broyden mixing:
  rms(total) = 0.99630E-03    rms(broyden)= 0.99628E-03
  rms(prec ) = 0.10596E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7901
  7.0472  4.1621  3.3731  2.5520  2.2408  1.0306  1.0306  0.8844

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00098104
  Ewald energy   TEWEN  =        15.66146407
  -Hartree energ DENC   =       -31.91941619
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.32799964
  PAW double counting   =        24.22458929      -24.27557086
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.76097548
  atomic energy  EATOM  =        24.97285975
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76806874 eV

  energy without entropy =       -6.76806874  energy(sigma->0) =       -6.76806874


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  14)  ---------------------------------------


    POTLOK:  cpu time    0.2314: real time    0.2353
    SETDIJ:  cpu time    0.0013: real time    0.0013
    EDDIAG:  cpu time    0.0119: real time    0.0120
  RMM-DIIS:  cpu time    0.0455: real time    0.0456
    ORTHCH:  cpu time    0.0011: real time    0.0011
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0338: real time    0.0339
    MIXING:  cpu time    0.0056: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    0.3307: real time    0.3349

 eigenvalue-minimisations  :    11
 total energy-change (2. order) :-0.1481942E-03  (-0.1270006E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0423769 magnetization 

 Broyden mixing:
  rms(total) = 0.25900E-03    rms(broyden)= 0.25899E-03
  rms(prec ) = 0.29292E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8795
  7.7029  4.7276  3.5777  2.4963  2.3704  1.8776  0.9780  1.0335  1.1515

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00098104
  Ewald energy   TEWEN  =        15.66146407
  -Hartree energ DENC   =       -31.91297466
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.32667937
  PAW double counting   =        24.20381954      -24.25469555
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.76635049
  atomic energy  EATOM  =        24.97285975
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76821693 eV

  energy without entropy =       -6.76821693  energy(sigma->0) =       -6.76821693


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  15)  ---------------------------------------


    POTLOK:  cpu time    0.2367: real time    0.2374
    SETDIJ:  cpu time    0.0013: real time    0.0013
    EDDIAG:  cpu time    0.0118: real time    0.0119
  RMM-DIIS:  cpu time    0.0435: real time    0.0436
    ORTHCH:  cpu time    0.0010: real time    0.0010
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.2944: real time    0.2953

 eigenvalue-minimisations  :    10
 total energy-change (2. order) :-0.5765757E-04  ( 0.0000000E+00)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0423769 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00098104
  Ewald energy   TEWEN  =        15.66146407
  -Hartree energ DENC   =       -31.91171945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.32632137
  PAW double counting   =        24.20526764      -24.25611301
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.76733601
  atomic energy  EATOM  =        24.97285975
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76827459 eV

  energy without entropy =       -6.76827459  energy(sigma->0) =       -6.76827459


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.7064       2 -41.7063
 
 
 
 E-fermi : -10.2867     XC(G=0):  -0.1014     alpha+bet : -0.0056


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3837      2.00000
      2      -0.0893      0.00000
      3       0.1344      0.00000
      4       0.2117      0.00000
      5       0.2283      0.00000
      6       0.2451      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
 -2.345  -4.041  -0.000  -0.002  -0.000
 -4.041  -6.877  -0.000  -0.006  -0.000
 -0.000  -0.000  -0.341  -0.000   0.000
 -0.002  -0.006  -0.000  -0.335   0.000
 -0.000  -0.000   0.000   0.000  -0.341
 total augmentation occupancy for first ion, spin component:           1
  2.940  -0.417   0.000   0.382   0.000
 -0.417   0.059  -0.000  -0.054  -0.000
  0.000  -0.000   0.000   0.000  -0.000
  0.382  -0.054   0.000   0.050   0.000
  0.000  -0.000  -0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.615   0.029   0.000   0.644
    2        0.615   0.029   0.000   0.644
--------------------------------------------------
tot          1.230   0.059   0.000   1.289
 
    CHARGE:  cpu time    0.0335: real time    0.0335
    FORLOC:  cpu time    0.0048: real time    0.0048
    FORNL :  cpu time    0.0013: real time    0.0015
    STRESS:  cpu time    0.0207: real time    0.0209
    FORHAR:  cpu time    0.0572: real time    0.0574
    MIXING:  cpu time    0.0057: real time    0.0057
    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     0.00098     0.00098     0.00098
  Ewald      -1.17743    -1.26760    18.10650     0.00000    -0.00000     0.00000
  Hartree     9.99001     9.90037    12.01991     0.00000    -0.00000     0.00000
  E(xc)      -6.00520    -6.00520    -5.78625     0.00000    -0.00000     0.00000
  Local     -18.72300   -18.54319   -31.86550    -0.00000     0.00000    -0.00000
  n-local    -5.41689    -5.41689    -6.39410    -0.00000     0.00000     0.00000
  augment     0.28140     0.28135     0.20551    -0.00002    -0.00002     0.00001
  Kinetic    21.01286    21.01286    13.93761     0.00000     0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03728    -0.03733     0.22467    -0.00002    -0.00002     0.00001
  in kB      -0.00601    -0.00602     0.03624    -0.00000    -0.00000     0.00000
  external pressure =        0.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     9933.00
      direct lattice vectors                 reciprocal lattice vectors
    21.000000000  0.000000000  0.000000000     0.047619048  0.000000000  0.000000000
     0.000000000 21.500000000  0.000000000     0.000000000  0.046511628  0.000000000
     0.000000000  0.000000000 22.000000000     0.000000000  0.000000000  0.045454545

  length of vectors
    21.000000000 21.500000000 22.000000000     0.047619048  0.046511628  0.045454545


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.190E-05 0.168E-05 0.207E+02   -.280E-18 -.104E-18 -.263E+02   0.222E-04 -.750E-04 0.520E+01   0.160E-07 0.113E-06 0.376E-03
   0.220E-05 0.842E-06 -.207E+02   0.121E-17 -.128E-18 0.263E+02   0.233E-04 -.125E-03 -.520E+01   0.161E-07 0.112E-06 -.375E-03
 -----------------------------------------------------------------------------------------------
   0.410E-05 0.252E-05 -.805E-05   0.934E-18 -.233E-18 0.000E+00   0.455E-04 -.200E-03 0.221E-03   0.321E-07 0.226E-06 0.141E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     10.00000     10.00000     10.00000        -0.000001      0.000026     -0.368100
     10.00000     10.00000     10.74000         0.000001     -0.000026      0.368100
 -----------------------------------------------------------------------------------
    total drift:                                0.000050     -0.000197      0.000213


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.76827459 eV

  energy  without entropy=       -6.76827459  energy(sigma->0) =       -6.76827459
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.2360: real time    0.2366


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.523E-02   g(Stress)= 0.000E+00

 Reset! Starting new Quasi-Newton update for ions 


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0150: real time    0.0174
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0017: real time    0.0017
     LOOP+:  cpu time    4.2116: real time    4.2736


--------------------------------------- Iteration      2(   1)  ---------------------------------------


    POTLOK:  cpu time    0.2373: real time    0.2407
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.0583: real time    0.0585
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0341: real time    0.0342
    MIXING:  cpu time    0.0049: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    0.3359: real time    0.3395

 eigenvalue-minimisations  :    18
 total energy-change (2. order) :-0.1974744E-02  (-0.6031500E-02)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0414892 magnetization 

 Broyden mixing:
  rms(total) = 0.12217E-01    rms(broyden)= 0.12209E-01
  rms(prec ) = 0.12752E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00098104
  Ewald energy   TEWEN  =        15.29498254
  -Hartree energ DENC   =       -31.78883247
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.31103717
  PAW double counting   =        24.19693817      -24.24777066
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.51038722
  atomic energy  EATOM  =        24.97285975
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77019167 eV

  energy without entropy =       -6.77019167  energy(sigma->0) =       -6.77019167


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   2)  ---------------------------------------


    POTLOK:  cpu time    0.2345: real time    0.2384
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0120: real time    0.0120
  RMM-DIIS:  cpu time    0.0449: real time    0.0455
    ORTHCH:  cpu time    0.0011: real time    0.0011
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0341: real time    0.0342
    MIXING:  cpu time    0.0053: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    0.3333: real time    0.3379

 eigenvalue-minimisations  :    12
 total energy-change (2. order) : 0.2352543E-03  (-0.1707958E-04)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0415394 magnetization 

 Broyden mixing:
  rms(total) = 0.65994E-02    rms(broyden)= 0.65989E-02
  rms(prec ) = 0.68866E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1671
  2.1671

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00098104
  Ewald energy   TEWEN  =        15.29498254
  -Hartree energ DENC   =       -31.72575024
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30211601
  PAW double counting   =        23.79240111      -23.84235531
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.56519133
  atomic energy  EATOM  =        24.97285975
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76995642 eV

  energy without entropy =       -6.76995642  energy(sigma->0) =       -6.76995642


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2341: real time    0.2381
    SETDIJ:  cpu time    0.0013: real time    0.0013
    EDDIAG:  cpu time    0.0120: real time    0.0120
  RMM-DIIS:  cpu time    0.0449: real time    0.0450
    ORTHCH:  cpu time    0.0010: real time    0.0010
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2934: real time    0.2975

 eigenvalue-minimisations  :    12
 total energy-change (2. order) : 0.6414231E-04  (-0.2446589E-04)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0415394 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00098104
  Ewald energy   TEWEN  =        15.29498254
  -Hartree energ DENC   =       -31.65252499
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.29181295
  PAW double counting   =        23.29895029      -23.34786910
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.62908475
  atomic energy  EATOM  =        24.97285975
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.76989228 eV

  energy without entropy =       -6.76989228  energy(sigma->0) =       -6.76989228


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.6152       2 -41.6153
 
 
 
 E-fermi : -10.2179     XC(G=0):  -0.0799     alpha+bet : -0.0056


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3145      2.00000
      2      -0.0627      0.00000
      3       0.1404      0.00000
      4       0.2330      0.00000
      5       0.2592      0.00000
      6       0.2756      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
 -2.344  -4.039  -0.000  -0.002  -0.000
 -4.039  -6.874  -0.000  -0.005  -0.000
 -0.000  -0.000  -0.342  -0.000   0.000
 -0.002  -0.005  -0.000  -0.336   0.000
 -0.000  -0.000   0.000   0.000  -0.342
 total augmentation occupancy for first ion, spin component:           1
  2.915  -0.420  -0.000   0.366   0.000
 -0.420   0.060   0.000  -0.053  -0.000
 -0.000   0.000   0.000  -0.000  -0.000
  0.366  -0.053  -0.000   0.046   0.000
  0.000  -0.000  -0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.605   0.027   0.000   0.632
    2        0.605   0.027   0.000   0.632
--------------------------------------------------
tot          1.209   0.055   0.000   1.264
 
    CHARGE:  cpu time    0.0332: real time    0.0333
    FORLOC:  cpu time    0.0049: real time    0.0050
    FORNL :  cpu time    0.0011: real time    0.0011
    STRESS:  cpu time    0.0200: real time    0.0201
    FORHAR:  cpu time    0.0574: real time    0.0575
    MIXING:  cpu time    0.0050: real time    0.0050
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00098     0.00098     0.00098
  Ewald      -1.17747    -1.26764    17.74011    -0.00000    -0.00002     0.00000
  Hartree     9.88955     9.79993    11.96006     0.00000    -0.00000     0.00000
  E(xc)      -5.96614    -5.96614    -5.74538     0.00000    -0.00000     0.00000
  Local     -18.54568   -18.36588   -31.75027    -0.00000     0.00002    -0.00000
  n-local    -5.33145    -5.33145    -6.26171    -0.00000     0.00000    -0.00000
  augment     0.27543     0.27538     0.20610    -0.00002    -0.00002     0.00001
  Kinetic    20.81843    20.81843    13.70320     0.00000     0.00001    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03635    -0.03640    -0.14691    -0.00002    -0.00002     0.00001
  in kB      -0.00586    -0.00587    -0.02370    -0.00000    -0.00000     0.00000
  external pressure =       -0.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     9933.00
      direct lattice vectors                 reciprocal lattice vectors
    21.000000000  0.000000000  0.000000000     0.047619048  0.000000000  0.000000000
     0.000000000 21.500000000  0.000000000     0.000000000  0.046511628  0.000000000
     0.000000000  0.000000000 22.000000000     0.000000000  0.000000000  0.045454545

  length of vectors
    21.000000000 21.500000000 22.000000000     0.047619048  0.046511628  0.045454545


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.226E-05 -.248E-04 0.204E+02   -.906E-06 0.330E-04 -.253E+02   0.208E-04 -.937E-04 0.501E+01   0.211E-06 0.468E-07 0.199E-03
   0.880E-06 0.277E-04 -.204E+02   0.906E-06 -.330E-04 0.253E+02   0.253E-04 -.928E-04 -.501E+01   0.211E-06 0.652E-07 -.199E-03
 -----------------------------------------------------------------------------------------------
   0.314E-05 0.296E-05 -.377E-05   0.106E-17 -.271E-18 0.000E+00   0.460E-04 -.186E-03 0.196E-03   0.423E-06 0.112E-06 0.230E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     10.00000     10.00000      9.99290        -0.000002      0.000006      0.131659
     10.00000     10.00000     10.74710         0.000002     -0.000006     -0.131659
 -----------------------------------------------------------------------------------
    total drift:                                0.000050     -0.000183      0.000193


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.76989228 eV

  energy  without entropy=       -6.76989228  energy(sigma->0) =       -6.76989228
 
 d Force = 0.1679496E-02[-0.187E-02, 0.523E-02]  d Energy = 0.1617690E-02 0.618E-04
 d Force = 0.3665479E+00[ 0.360E+00, 0.374E+00]  d Ewald  = 0.3664815E+00 0.664E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.2351: real time    0.2358


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.669E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.7366
 eigenvalue spectrum of G is  0.7366


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0161: real time    0.0171
    FEWALD:  cpu time    0.0002: real time    0.0002
    ORTHCH:  cpu time    0.0017: real time    0.0017
     LOOP+:  cpu time    1.3451: real time    1.3633


--------------------------------------- Iteration      3(   1)  ---------------------------------------


    POTLOK:  cpu time    0.2363: real time    0.2401
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.0733: real time    0.0735
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0342: real time    0.0343
    MIXING:  cpu time    0.0048: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    0.3499: real time    0.3539

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2315715E-03  (-0.4258351E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418314 magnetization 

 Broyden mixing:
  rms(total) = 0.32370E-02    rms(broyden)= 0.32347E-02
  rms(prec ) = 0.33806E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00098104
  Ewald energy   TEWEN  =        15.39018378
  -Hartree energ DENC   =       -31.68417695
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.29583739
  PAW double counting   =        23.26429100      -23.31318423
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.69697976
  atomic energy  EATOM  =        24.97285975
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77018799 eV

  energy without entropy =       -6.77018799  energy(sigma->0) =       -6.77018799


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   2)  ---------------------------------------


    POTLOK:  cpu time    0.2340: real time    0.2378
    SETDIJ:  cpu time    0.0012: real time    0.0012
    EDDIAG:  cpu time    0.0120: real time    0.0120
  RMM-DIIS:  cpu time    0.0435: real time    0.0436
    ORTHCH:  cpu time    0.0011: real time    0.0011
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2918: real time    0.2958

 eigenvalue-minimisations  :    11
 total energy-change (2. order) : 0.1434095E-04  (-0.1024924E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        0.0418314 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00098104
  Ewald energy   TEWEN  =        15.39018378
  -Hartree energ DENC   =       -31.70063591
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.29819424
  PAW double counting   =        23.36756036      -23.41667810
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.68263882
  atomic energy  EATOM  =        24.97285975
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.77017365 eV

  energy without entropy =       -6.77017365  energy(sigma->0) =       -6.77017365


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.6514       2 -41.6515
 
 
 
 E-fermi : -10.2444     XC(G=0):  -0.0751     alpha+bet : -0.0056


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3413      2.00000
      2      -0.0597      0.00000
      3       0.1390      0.00000
      4       0.2229      0.00000
      5       0.2640      0.00000
      6       0.2800      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
 -2.344  -4.040  -0.000  -0.002  -0.000
 -4.040  -6.876  -0.000  -0.006  -0.000
 -0.000  -0.000  -0.342  -0.000   0.000
 -0.002  -0.006  -0.000  -0.335  -0.000
 -0.000  -0.000   0.000  -0.000  -0.342
 total augmentation occupancy for first ion, spin component:           1
  2.920  -0.417  -0.000   0.371   0.000
 -0.417   0.060   0.000  -0.053  -0.000
 -0.000   0.000   0.000  -0.000  -0.000
  0.371  -0.053  -0.000   0.047   0.000
  0.000  -0.000  -0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.607   0.028   0.000   0.635
    2        0.607   0.028   0.000   0.635
--------------------------------------------------
tot          1.215   0.056   0.000   1.271
 
    CHARGE:  cpu time    0.0337: real time    0.0338
    FORLOC:  cpu time    0.0049: real time    0.0049
    FORNL :  cpu time    0.0011: real time    0.0011
    STRESS:  cpu time    0.0201: real time    0.0201
    FORHAR:  cpu time    0.0575: real time    0.0576
    MIXING:  cpu time    0.0049: real time    0.0049
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.00098     0.00098     0.00098
  Ewald      -1.17746    -1.26763    17.83526    -0.00000    -0.00003     0.00000
  Hartree     9.91890     9.82927    11.97920     0.00000    -0.00000     0.00000
  E(xc)      -5.97292    -5.97292    -5.75359     0.00000    -0.00000     0.00000
  Local     -18.59406   -18.41426   -31.78720    -0.00000     0.00002    -0.00000
  n-local    -5.35550    -5.35550    -6.29860    -0.00000     0.00000    -0.00000
  augment     0.27713     0.27708     0.20606    -0.00002    -0.00002     0.00001
  Kinetic    20.87881    20.87881    13.77176     0.00000     0.00001    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02414    -0.02418    -0.04612    -0.00002    -0.00002     0.00001
  in kB      -0.00389    -0.00390    -0.00744    -0.00000    -0.00000     0.00000
  external pressure =       -0.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     9933.00
      direct lattice vectors                 reciprocal lattice vectors
    21.000000000  0.000000000  0.000000000     0.047619048  0.000000000  0.000000000
     0.000000000 21.500000000  0.000000000     0.000000000  0.046511628  0.000000000
     0.000000000  0.000000000 22.000000000     0.000000000  0.000000000  0.045454545

  length of vectors
    21.000000000 21.500000000 22.000000000     0.047619048  0.046511628  0.045454545


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.505E-05 -.287E-04 0.205E+02   -.329E-05 0.397E-04 -.256E+02   0.207E-04 -.886E-04 0.506E+01   0.132E-06 0.262E-06 -.618E-02
   -.973E-07 0.341E-04 -.205E+02   0.329E-05 -.397E-04 0.256E+02   0.245E-04 -.971E-04 -.506E+01   0.129E-06 0.255E-06 0.618E-02
 -----------------------------------------------------------------------------------------------
   0.495E-05 0.539E-05 -.476E-05   0.104E-17 -.278E-18 0.000E+00   0.452E-04 -.186E-03 0.215E-03   0.261E-06 0.517E-06 0.107E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     10.00000     10.00000      9.99477        -0.000003      0.000012      0.012736
     10.00000     10.00000     10.74523         0.000003     -0.000012     -0.012736
 -----------------------------------------------------------------------------------
    total drift:                                0.000050     -0.000180      0.000211


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.77017365 eV

  energy  without entropy=       -6.77017365  energy(sigma->0) =       -6.77017365
 
 d Force = 0.2702081E-03[ 0.477E-04, 0.493E-03]  d Energy = 0.2813729E-03-0.112E-04
 d Force =-0.9520240E-01[-0.957E-01,-0.947E-01]  d Ewald  =-0.9520123E-01-0.117E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.2358: real time    0.2365


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.626E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.8154
 eigenvalue spectrum of G is  0.8154


--------------------------------------------------------------------------------------------------------


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time    1.0107: real time    1.0262
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.607   0.028   0.000   0.635
    2        0.607   0.028   0.000   0.635
--------------------------------------------------
tot          1.215   0.056   0.000   1.271
 

 total amount of memory used by VASP MPI-rank0    68023. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        756. kBytes
   fftplans  :      15106. kBytes
   grid      :      21992. kBytes
   one-center:          1. kBytes
   wavefun   :        168. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       13.591
                            User time (sec):       12.878
                          System time (sec):        0.713
                         Elapsed time (sec):       14.419
  
                   Maximum memory used (kb):      180300.
                   Average memory used (kb):           0.
  
                          Minor page faults:        39966
                          Major page faults:            7
                 Voluntary context switches:         6552
