 vasp.5.2.2 15Apr09 complex 
 executed on             LinuxIFC date 2013.03.29  13:54:42
 running on    1 nodes
 distr:  one band on    1 nodes,    1 groups


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


 INCAR:
 POTCAR:   PAW_GGA Mg_pv 10Feb1998                
 POTCAR:   PAW_GGA O 05Jan2001                    
 POTCAR:   PAW_GGA Mg_pv 10Feb1998                
   VRHFIN =Mg: p6s2                                                             
   LEXCH  = 91                                                                  
   EATOM  =  1058.0899 eV,   77.7674 Ry                                         
                                                                                
   TITEL  = PAW_GGA Mg_pv 10Feb1998                                             
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.670    partial core radius                                     
   POMASS =   24.305; ZVAL   =    8.000    mass and valenz                      
   RCORE  =    2.000    outmost cutoff radius                                   
   RWIGS  =    2.000; RWIGS  =    1.058    wigner-seitz radius (au A)           
   ENMAX  =  265.602; ENMIN  =  199.201 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  458.128                                                            
   DEXC   =    -.001                                                            
   RMAX   =    2.829    core radius for proj-oper                               
   RDEP   =    2.025    core radius for depl-charge                             
   QCUT   =   -4.418; QGAM   =    8.837    optimization parameters              
                                                                                
   Description                                                                  
     l     E      TYP  RCUT    TYP  RCUT                                        
     1   .000     23  2.000                                                     
     1  -.200     23  2.000                                                     
     0   .000     23  2.000                                                     
     0  1.500     23  2.000                                                     
     2   .000     23  2.000                                                     
  local pseudopotential read in
  partial core-charges read in
  atomic valenz-charges 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
  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
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:   PAW_GGA O 05Jan2001                    
   VRHFIN =O: s2p4                                                              
   LEXCH  = 91                                                                  
   EATOM  =   433.0277 eV,   31.8266 Ry                                         
                                                                                
   TITEL  = PAW_GGA O 05Jan2001                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =     .000    partial core radius                                     
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    1.520    outmost cutoff radius                                   
   RWIGS  =    1.550; RWIGS  =     .820    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  605.392                                                            
   DEXC   =     .000                                                            
   RMAX   =    2.264    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.550    radius for radial grids                                 
   QCUT   =   -5.520; QGAM   =   11.040    optimization parameters              
                                                                                
   Description                                                                  
     l     E      TYP  RCUT    TYP  RCUT                                        
     0   .000     23  1.200                                                     
     0  -.700     23  1.200                                                     
     1   .000     23  1.520                                                     
     1   .600     23  1.520                                                     
     2   .000      7  1.500                                                     
  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
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 PAW_GGA Mg_pv 10Feb1998                :
 energy of atom  1       EATOM=-1058.0899
 kinetic energy error for atom=    0.0015 (will be added to EATOM!!)
 PAW_GGA O 05Jan2001                    :
 energy of atom  2       EATOM= -433.0277
 kinetic energy error for atom=    0.0167 (will be added to EATOM!!)
 
 
 POSCAR: MgO                                     
  positions in direct lattice
  velocities in cartesian coordinates
 exchange correlation table for  LEXCH =        7
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

 VTST: version 2.03d, (02/18/09)

 CHAIN: initializing optimizer
 
 OPT: Using VASP Conjugate-Gradient optimizer
 CHAIN: Read ICHAIN            0
 


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.000-   5 2.13   6 2.13   7 2.13   7 2.13   6 2.13   5 2.13
   2  0.500  0.500  0.000-   5 2.13   6 2.13   8 2.13   8 2.13   5 2.13   6 2.13
   3  0.000  0.500  0.500-   6 2.13   7 2.13   8 2.13   6 2.13   7 2.13   8 2.13
   4  0.500  0.000  0.500-   5 2.13   7 2.13   8 2.13   5 2.13   8 2.13   7 2.13
   5  0.500  0.000  0.000-   1 2.13   2 2.13   4 2.13   4 2.13   2 2.13   1 2.13
   6  0.000  0.500  0.000-   1 2.13   2 2.13   3 2.13   3 2.13   1 2.13   2 2.13
   7  0.000  0.000  0.500-   1 2.13   3 2.13   4 2.13   1 2.13   3 2.13   4 2.13
   8  0.500  0.500  0.500-   2 2.13   3 2.13   4 2.13   2 2.13   4 2.13   3 2.13
 
  LATTYP: Found a simple cubic cell.
 ALAT       =     4.2500084062
  
  Lattice vectors:
  
 A1 = (   4.2500084062,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   4.2500084062,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   4.2500084062)
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a face centered cubic cell.
 ALAT       =     4.2500084062
  
  Lattice vectors:
  
 A1 = (   2.1250042031,   2.1250042031,   0.0000000000)
 A2 = (   2.1250042031,   0.0000000000,  -2.1250042031)
 A3 = (   0.0000000000,   2.1250042031,  -2.1250042031)
 
   4 primitive cells build up your supercell.
 

Analysis of symmetry for initial positions (statically):

 Routine SETGRP: Setting up the symmetry group for a 
 simple cubic supercell.


 Subroutine GETGRP returns: Found 48 space group operations
 (whereof 48 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry O_h .

Analysis of symmetry for dynamics (positions and initial velocities):

 Subroutine DYNSYM returns: Found 48 space group operations
 (whereof 48 operations were pure point group operations)
 out of a pool of 48 trial space group operations
 (whereof 48 operations were pure point group operations)
 and found also     4 'primitive' translations


The dynamic configuration has the point symmetry O_h .

Analysis of magnetic symmetry:

 Subroutine MAGSYM returns: Found 48 space group operations
 (whereof 48 operations were pure point group operations)
 out of a pool of 48 trial space group operations
 (whereof 48 operations were pure point group operations)
 and found also     4 'primitive' translations


The magnetic configuration has the point symmetry O_h .
 
 
 KPOINTS: KPOINTS File, automatically generated by

Automatic generation of k-mesh.
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.250000  0.250000  0.250000      8.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.058823  0.058823  0.058823      8.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=     37
   number of dos      NEDOS =    301   number of ions     NIONS =      8
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  21952
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   5835
   dimension x,y,z NGX =    28 NGY =   28 NGZ =   28
   dimension x,y,z NGXF=    56 NGYF=   56 NGZF=   56
   support grid    NGXF=    56 NGYF=   56 NGZF=   56
   ions per type =               4   4
 NGX,Y,Z   is equivalent  to a cutoff of  10.95, 10.95, 10.95 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  21.91, 21.91, 21.91 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    25 NGY =   25 NGZ =   25
 SYSTEM =  bulk MgO relaxation                     
 POSCAR =  MgO                                     

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = normal    medium, high low
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      2    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  =  600.0 eV  44.10 Ry    6.64 a.u.   8.49  8.49  8.49*2*pi/ulx,y,z
   ENINI  =  600.0     initial cutoff
   ENAUG  =  605.4 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-03   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   LCOMPAT=      F    compatible to vasp.4.4
   LREAL_COMPAT= F    compatible to vasp.4.5.1-3
   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=      1    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-02   stopping-criterion for IOM
   NSW    =    191    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    191    inner block; outer block 
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      3    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    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=  -0.413E-27a.u.
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  24.30 16.00
  Ionic Valenz
   ZVAL   =   8.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
   NELECT =      56.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     0;   SIGMA  =   0.05  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation
   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

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.68E-06  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =       9.60        64.76
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.473718  2.784923 29.549741  2.171845
  Thomas-Fermi vector in A             =   2.588577
 
 Write flags
   LWAVE  =      F    write WAVECAR
   LCHARG =      F    write CHGCAR
   LVTOT  =      F    write LOCPOT, local potential
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =      0    0 simple, 1 ext, 2 COOP (PROOUT)


 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   =     7    internal setting for exchange type
   VOSKOWN=      1    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

 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field



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


 conjugate gradient relaxation of ions
 charge density and potential will be updated during run
 spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            9
 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  :      600.00
  volume of cell :       76.77
      direct lattice vectors                 reciprocal lattice vectors
     4.250008406  0.000000000  0.000000000     0.235293652  0.000000000  0.000000000
     0.000000000  4.250008406  0.000000000     0.000000000  0.235293652  0.000000000
     0.000000000  0.000000000  4.250008406     0.000000000  0.000000000  0.235293652

  length of vectors
     4.250008406  4.250008406  4.250008406     0.235293652  0.235293652  0.235293652


 
 k-points in units of 2pi/SCALE and weight: KPOINTS File, automatically generated by
   0.05882341  0.05882341  0.05882341       1.000
 
 k-points in reciprocal lattice and weights: KPOINTS File, automatically generated by
   0.25000000  0.25000000  0.25000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.00000000
   0.50000000  0.50000000  0.00000000
   0.00000000  0.50000000  0.50000000
   0.50000000  0.00000000  0.50000000
   0.50000000  0.00000000  0.00000000
   0.00000000  0.50000000  0.00000000
   0.00000000  0.00000000  0.50000000
   0.50000000  0.50000000  0.50000000
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   2.12500420  2.12500420  0.00000000
   0.00000000  2.12500420  2.12500420
   2.12500420  0.00000000  2.12500420
   2.12500420  0.00000000  0.00000000
   0.00000000  2.12500420  0.00000000
   0.00000000  0.00000000  2.12500420
   2.12500420  2.12500420  2.12500420
 


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


 k-point  1 :  0.25000.25000.2500  plane waves:    2560

 maximum and minimum number of plane-waves per node :    2560   2560

 maximum number of plane-waves:    2560
 maximal index in each direction: 
   IXMAX=  8   IYMAX=  8   IZMAX=  8
   IXMIN= -8   IYMIN= -8   IZMIN= -8

 WARNING: aliasing errors must be expected set NGX to  34 to avoid them
 WARNING: aliasing errors must be expected set NGY to  34 to avoid them
 WARNING: aliasing errors must be expected set NGZ to  34 to avoid them
 aliasing errors are usually negligible using standard VASP settings
 and one can safely disregard these warnings

 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 on root node  56233. kBytes
========================================================================

   base      :    30000. kBytes
   nonl-proj :      655. kBytes
   fftplans  :     6192. kBytes
   grid      :    16231. kBytes
   one-center:       49. kBytes
   wavefun   :     3106. kBytes
 
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 17   NGY = 17   NGZ = 17
  (NGX  = 56   NGY  = 56   NGZ  = 56)
  gives a total of   4913 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron   56.0000000 magnetization    8.0000000
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         5449 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.417
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time    0.01: real time    0.00
   RESPFUN:  cpu time    0.00: real time    0.00


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


    POTLOK:  cpu time    4.29: real time    4.14
    SETDIJ:  cpu time    0.22: real time    0.22
     EDDAV:  cpu time    7.18: real time    1.82
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time   11.69: real time    6.19

 eigenvalue-minimisations  :   174
 total energy-change (2. order) : 0.8321175E+03  (-0.3165357E+04)
 number of electron   56.0000000 magnetization    8.0000000
 augmentation part    56.0000000 magnetization    8.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       189.06234085
  Ewald energy   TEWEN  =     -3815.77062905
  -1/2 Hartree   DENC   =     -1263.78946047
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       248.95174511
  PAW double counting   =      3232.86972264    -3666.78862743
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =       -56.81513704
  atomic energy  EATOM  =      5964.39755105
  ---------------------------------------------------
  free energy    TOTEN  =       832.11750567 eV

  energy without entropy =      832.11750567  energy(sigma->0) =      832.11750567


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




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


     EDDAV:  cpu time    6.52: real time    1.64
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.53: real time    1.65

 eigenvalue-minimisations  :   164
 total energy-change (2. order) :-0.7846959E+03  (-0.7524735E+03)
 number of electron   56.0000000 magnetization    8.0000000
 augmentation part    56.0000000 magnetization    8.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       189.06234085
  Ewald energy   TEWEN  =     -3815.77062905
  -1/2 Hartree   DENC   =     -1263.78946047
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       248.95174511
  PAW double counting   =      3232.86972264    -3666.78862743
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -841.51108044
  atomic energy  EATOM  =      5964.39755105
  ---------------------------------------------------
  free energy    TOTEN  =        47.42156227 eV

  energy without entropy =       47.42156227  energy(sigma->0) =       47.42156227


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




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


     EDDAV:  cpu time    6.39: real time    1.60
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.40: real time    1.60

 eigenvalue-minimisations  :   158
 total energy-change (2. order) :-0.9526821E+02  (-0.9429977E+02)
 number of electron   56.0000000 magnetization    8.0000000
 augmentation part    56.0000000 magnetization    8.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       189.06234085
  Ewald energy   TEWEN  =     -3815.77062905
  -1/2 Hartree   DENC   =     -1263.78946047
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       248.95174511
  PAW double counting   =      3232.86972264    -3666.78862743
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -936.77928759
  atomic energy  EATOM  =      5964.39755105
  ---------------------------------------------------
  free energy    TOTEN  =       -47.84664488 eV

  energy without entropy =      -47.84664488  energy(sigma->0) =      -47.84664488


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




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


     EDDAV:  cpu time    7.17: real time    1.81
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    7.18: real time    1.82

 eigenvalue-minimisations  :   187
 total energy-change (2. order) :-0.3482205E+01  (-0.3471426E+01)
 number of electron   56.0000000 magnetization    8.0000000
 augmentation part    56.0000000 magnetization    8.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       189.06234085
  Ewald energy   TEWEN  =     -3815.77062905
  -1/2 Hartree   DENC   =     -1263.78946047
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       248.95174511
  PAW double counting   =      3232.86972264    -3666.78862743
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -940.26149288
  atomic energy  EATOM  =      5964.39755105
  ---------------------------------------------------
  free energy    TOTEN  =       -51.32885017 eV

  energy without entropy =      -51.32885017  energy(sigma->0) =      -51.32885017


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




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


     EDDAV:  cpu time    6.75: real time    1.69
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.28: real time    0.18
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time    7.05: real time    1.89

 eigenvalue-minimisations  :   171
 total energy-change (2. order) :-0.4570605E-01  (-0.4569081E-01)
 number of electron   55.9999882 magnetization   -0.7819788
 augmentation part    23.6225794 magnetization   -0.6490189

 Broyden mixing:
  rms(total) = 0.25043E+01    rms(broyden)= 0.25042E+01
  rms(prec ) = 0.40065E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       189.06234085
  Ewald energy   TEWEN  =     -3815.77062905
  -1/2 Hartree   DENC   =     -1263.78946047
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       248.95174511
  PAW double counting   =      3232.86972264    -3666.78862743
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -940.30719893
  atomic energy  EATOM  =      5964.39755105
  ---------------------------------------------------
  free energy    TOTEN  =       -51.37455622 eV

  energy without entropy =      -51.37455622  energy(sigma->0) =      -51.37455622


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




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


    POTLOK:  cpu time    4.14: real time    4.14
    SETDIJ:  cpu time    0.22: real time    0.22
     EDDAV:  cpu time    7.20: real time    1.82
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.27: real time    0.17
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   11.85: real time    6.37

 eigenvalue-minimisations  :   174
 total energy-change (2. order) : 0.3648744E+01  (-0.2291659E+01)
 number of electron   55.9999877 magnetization   -0.0277137
 augmentation part    23.0952178 magnetization   -0.1050913

 Broyden mixing:
  rms(total) = 0.88350E+00    rms(broyden)= 0.88334E+00
  rms(prec ) = 0.10596E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7384
  0.7384

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       189.06234085
  Ewald energy   TEWEN  =     -3815.77062905
  -1/2 Hartree   DENC   =     -1314.79624053
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       252.56754863
  PAW double counting   =      3395.62275583    -3828.05685128
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -890.75228791
  atomic energy  EATOM  =      5964.39755105
  ---------------------------------------------------
  free energy    TOTEN  =       -47.72581240 eV

  energy without entropy =      -47.72581240  energy(sigma->0) =      -47.72581240


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




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


    POTLOK:  cpu time    4.11: real time    4.11
    SETDIJ:  cpu time    0.22: real time    0.22
     EDDAV:  cpu time    7.01: real time    1.78
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.28: real time    0.17
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   11.64: real time    6.31

 eigenvalue-minimisations  :   169
 total energy-change (2. order) :-0.3012946E+00  (-0.8049036E-01)
 number of electron   55.9999877 magnetization    0.0127684
 augmentation part    23.1024278 magnetization    0.0186745

 Broyden mixing:
  rms(total) = 0.36117E+00    rms(broyden)= 0.36116E+00
  rms(prec ) = 0.53909E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7510
  0.7129  0.7891

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       189.06234085
  Ewald energy   TEWEN  =     -3815.77062905
  -1/2 Hartree   DENC   =     -1311.00482327
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       252.33588268
  PAW double counting   =      3414.31183025    -3847.80140519
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -893.55785437
  atomic energy  EATOM  =      5964.39755105
  ---------------------------------------------------
  free energy    TOTEN  =       -48.02710705 eV

  energy without entropy =      -48.02710705  energy(sigma->0) =      -48.02710705


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




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


    POTLOK:  cpu time    4.16: real time    4.13
    SETDIJ:  cpu time    0.22: real time    0.22
     EDDAV:  cpu time    7.14: real time    1.81
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.28: real time    0.17
    MIXING:  cpu time    0.03: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   11.82: real time    6.36

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.2173047E-02  (-0.6624282E-02)
 number of electron   55.9999877 magnetization   -0.0096524
 augmentation part    23.1114802 magnetization   -0.0123962

 Broyden mixing:
  rms(total) = 0.18391E+00    rms(broyden)= 0.18391E+00
  rms(prec ) = 0.31319E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2736
  0.6787  0.8850  2.2571

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       189.06234085
  Ewald energy   TEWEN  =     -3815.77062905
  -1/2 Hartree   DENC   =     -1308.82395232
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       252.33949271
  PAW double counting   =      3428.03371102    -3862.33356445
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -894.92988382
  atomic energy  EATOM  =      5964.39755105
  ---------------------------------------------------
  free energy    TOTEN  =       -48.02493400 eV

  energy without entropy =      -48.02493400  energy(sigma->0) =      -48.02493400


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




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


    POTLOK:  cpu time    4.17: real time    4.12
    SETDIJ:  cpu time    0.22: real time    0.22
     EDDAV:  cpu time    7.20: real time    1.83
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.28: real time    0.17
    MIXING:  cpu time    0.03: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   11.91: real time    6.37

 eigenvalue-minimisations  :   180
 total energy-change (2. order) : 0.7572736E-02  (-0.5145341E-02)
 number of electron   55.9999877 magnetization    0.0031716
 augmentation part    23.1173575 magnetization    0.0025243

 Broyden mixing:
  rms(total) = 0.35878E-01    rms(broyden)= 0.35871E-01
  rms(prec ) = 0.44534E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2137
  2.5114  0.8374  0.8374  0.6684

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       189.06234085
  Ewald energy   TEWEN  =     -3815.77062905
  -1/2 Hartree   DENC   =     -1306.55014874
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       252.51246491
  PAW double counting   =      3452.61768091    -3888.33365240
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -895.95296881
  atomic energy  EATOM  =      5964.39755105
  ---------------------------------------------------
  free energy    TOTEN  =       -48.01736127 eV

  energy without entropy =      -48.01736127  energy(sigma->0) =      -48.01736127


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




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


    POTLOK:  cpu time    4.20: real time    4.12
    SETDIJ:  cpu time    0.22: real time    0.22
     EDDAV:  cpu time    7.29: real time    1.85
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.27: real time    0.17
    MIXING:  cpu time    0.04: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   12.03: real time    6.38

 eigenvalue-minimisations  :   184
 total energy-change (2. order) :-0.1608248E-02  (-0.2030891E-03)
 number of electron   55.9999877 magnetization    0.0016535
 augmentation part    23.1148424 magnetization    0.0020421

 Broyden mixing:
  rms(total) = 0.12425E-01    rms(broyden)= 0.12425E-01
  rms(prec ) = 0.16856E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1544
  2.5059  0.9508  0.9508  0.7089  0.6558

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       189.06234085
  Ewald energy   TEWEN  =     -3815.77062905
  -1/2 Hartree   DENC   =     -1306.81938882
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       252.53780894
  PAW double counting   =      3452.16103358    -3887.96534488
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -895.62234120
  atomic energy  EATOM  =      5964.39755105
  ---------------------------------------------------
  free energy    TOTEN  =       -48.01896952 eV

  energy without entropy =      -48.01896952  energy(sigma->0) =      -48.01896952


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




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


    POTLOK:  cpu time    4.29: real time    4.22
    SETDIJ:  cpu time    0.22: real time    0.22
     EDDAV:  cpu time    6.28: real time    1.60
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.27: real time    0.18
    MIXING:  cpu time    0.04: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   11.12: real time    6.23

 eigenvalue-minimisations  :   145
 total energy-change (2. order) :-0.1999083E-03  (-0.2861013E-04)
 number of electron   55.9999877 magnetization   -0.0023775
 augmentation part    23.1133779 magnetization   -0.0025478

 Broyden mixing:
  rms(total) = 0.62964E-02    rms(broyden)= 0.62963E-02
  rms(prec ) = 0.88985E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2386
  2.5667  0.6503  0.7020  0.9310  0.9310  1.6504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       189.06234085
  Ewald energy   TEWEN  =     -3815.77062905
  -1/2 Hartree   DENC   =     -1306.89447470
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       252.54391981
  PAW double counting   =      3451.17563503    -3887.04400068
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -895.48951175
  atomic energy  EATOM  =      5964.39755105
  ---------------------------------------------------
  free energy    TOTEN  =       -48.01916943 eV

  energy without entropy =      -48.01916943  energy(sigma->0) =      -48.01916943


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




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


    POTLOK:  cpu time    4.23: real time    4.16
    SETDIJ:  cpu time    0.22: real time    0.22
     EDDAV:  cpu time    5.54: real time    1.40
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.28: real time    0.18
    MIXING:  cpu time    0.04: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   10.32: real time    5.98

 eigenvalue-minimisations  :   118
 total energy-change (2. order) :-0.1453821E-03  (-0.1421111E-04)
 number of electron   55.9999877 magnetization   -0.0005356
 augmentation part    23.1130094 magnetization   -0.0004061

 Broyden mixing:
  rms(total) = 0.19485E-02    rms(broyden)= 0.19484E-02
  rms(prec ) = 0.27890E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3008
  2.7643  2.3317  0.9481  0.9481  0.6392  0.7016  0.7727

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       189.06234085
  Ewald energy   TEWEN  =     -3815.77062905
  -1/2 Hartree   DENC   =     -1306.82259782
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       252.54038884
  PAW double counting   =      3449.31279812    -3885.29097912
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -895.44818769
  atomic energy  EATOM  =      5964.39755105
  ---------------------------------------------------
  free energy    TOTEN  =       -48.01931481 eV

  energy without entropy =      -48.01931481  energy(sigma->0) =      -48.01931481


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




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


    POTLOK:  cpu time    4.19: real time    4.12
    SETDIJ:  cpu time    0.22: real time    0.22
     EDDAV:  cpu time    4.08: real time    1.04
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    8.50: real time    5.38

 eigenvalue-minimisations  :    74
 total energy-change (2. order) :-0.8557882E-05  (-0.1467213E-05)
 number of electron   55.9999877 magnetization   -0.0005356
 augmentation part    23.1130094 magnetization   -0.0004061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       189.06234085
  Ewald energy   TEWEN  =     -3815.77062905
  -1/2 Hartree   DENC   =     -1306.77912741
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       252.53774734
  PAW double counting   =      3449.10243623    -3885.08837835
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -895.48126403
  atomic energy  EATOM  =      5964.39755105
  ---------------------------------------------------
  free energy    TOTEN  =       -48.01932337 eV

  energy without entropy =      -48.01932337  energy(sigma->0) =      -48.01932337


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




 average (electrostatic) potential at core
  the test charge radii are     0.8294  0.7215
  (the norm of the test charge is              1.0000)
       1 -61.1612       2 -61.1612       3 -61.1612       4 -61.1612       5 -69.5323
       6 -69.5323       7 -69.5323       8 -69.5323
 
 
 
 E-fermi :   3.9017     XC(G=0): -11.2911     alpha+bet :-13.7927
   add alpha+bet to get absolut eigen values

 spin component 1

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -35.3324      1.00000
      2     -35.3324      1.00000
      3     -35.3324      1.00000
      4     -35.3103      1.00000
      5     -35.2989      1.00000
      6     -35.2989      1.00000
      7     -35.2989      1.00000
      8     -35.2886      1.00000
      9     -35.2886      1.00000
     10     -35.2886      1.00000
     11     -35.2757      1.00000
     12     -35.2757      1.00000
     13     -12.6018      1.00000
     14     -11.8269      1.00000
     15     -11.8269      1.00000
     16     -11.8269      1.00000
     17       0.2027      1.00000
     18       0.2027      1.00000
     19       0.2027      1.00000
     20       1.3026      1.00000
     21       2.0528      1.00000
     22       2.0528      1.00000
     23       2.0528      1.00000
     24       2.9176      1.00000
     25       2.9176      1.00000
     26       2.9176      1.00000
     27       3.5718      1.00000
     28       3.5718      1.00000
     29      10.7855      0.00000
     30      13.4441      0.00000
     31      13.4441      0.00000
     32      13.4441      0.00000
     33      15.2692      0.00000
     34      15.2692      0.00000
     35      15.2692      0.00000
     36      16.3336      0.00000
     37      16.9623      0.00000

 spin component 2

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -35.3324      1.00000
      2     -35.3324      1.00000
      3     -35.3324      1.00000
      4     -35.3103      1.00000
      5     -35.2990      1.00000
      6     -35.2990      1.00000
      7     -35.2990      1.00000
      8     -35.2886      1.00000
      9     -35.2886      1.00000
     10     -35.2886      1.00000
     11     -35.2757      1.00000
     12     -35.2757      1.00000
     13     -12.6020      1.00000
     14     -11.8272      1.00000
     15     -11.8272      1.00000
     16     -11.8272      1.00000
     17       0.2025      1.00000
     18       0.2025      1.00000
     19       0.2025      1.00000
     20       1.3023      1.00000
     21       2.0525      1.00000
     22       2.0525      1.00000
     23       2.0525      1.00000
     24       2.9173      1.00000
     25       2.9173      1.00000
     26       2.9173      1.00000
     27       3.5715      1.00000
     28       3.5715      1.00000
     29      10.7853      0.00000
     30      13.4439      0.00000
     31      13.4439      0.00000
     32      13.4439      0.00000
     33      15.2691      0.00000
     34      15.2691      0.00000
     35      15.2691      0.00000
     36      16.3333      0.00000
     37      16.9623      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
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-37.566   0.000   0.000  28.731   0.000   0.000   0.000   0.000
  0.000 -37.566   0.000   0.000  28.731   0.000   0.000   0.000
  0.000   0.000 -37.566   0.000   0.000  28.731   0.000   0.000
 28.731   0.000   0.000 -18.693   0.000   0.000   0.000   0.000
  0.000  28.731   0.000   0.000 -18.693   0.000   0.000   0.000
  0.000   0.000  28.731   0.000   0.000 -18.693   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   3.558  -0.039
  0.000   0.000   0.000   0.000   0.000   0.000  -0.039  -0.014
 pseudopotential strength for first ion, spin component:           2
-37.566   0.000   0.000  28.731   0.000   0.000   0.000   0.000
  0.000 -37.566   0.000   0.000  28.731   0.000   0.000   0.000
  0.000   0.000 -37.566   0.000   0.000  28.731   0.000   0.000
 28.731   0.000   0.000 -18.693   0.000   0.000   0.000   0.000
  0.000  28.731   0.000   0.000 -18.693   0.000   0.000   0.000
  0.000   0.000  28.731   0.000   0.000 -18.693   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   3.558  -0.039
  0.000   0.000   0.000   0.000   0.000   0.000  -0.039  -0.014
 total augmentation occupancy for first ion, spin component:           1
  2.106   0.000   0.000   0.152   0.000   0.000   0.000   0.000
  0.000   2.106   0.000   0.000   0.152   0.000   0.000   0.000
  0.000   0.000   2.106   0.000   0.000   0.152   0.000   0.000
  0.152   0.000   0.000   0.219   0.000   0.000   0.000   0.000
  0.000   0.152   0.000   0.000   0.219   0.000   0.000   0.000
  0.000   0.000   0.152   0.000   0.000   0.219   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.724  -0.092
  0.000   0.000   0.000   0.000   0.000   0.000  -0.092   0.015
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -48.019323 eV

  energy  without entropy=      -48.019323  energy(sigma->0) =      -48.019323
 
    CHARGE:  cpu time    0.23: real time    0.18
    FORLOC:  cpu time    0.05: real time    0.05
    FORNL :  cpu time    0.47: real time    0.47
    STRESS:  cpu time    2.80: real time    0.87
    FORCOR:  cpu time    4.11: real time    4.11
    FORHAR:  cpu time    0.13: real time    0.13
    MIXING:  cpu time    0.04: real time    0.02

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   189.06234   189.06234   189.06234
  Ewald   -1271.92548 -1271.92548 -1271.92548     0.00000     0.00000     0.00000
  Hartree   435.58489   435.58489   435.58489     0.00000     0.00000     0.00000
  E(xc)    -309.71291  -309.71291  -309.71291     0.00000     0.00000     0.00000
  Local     131.15877   131.15877   131.15877     0.00000     0.00000     0.00000
  n-local  -123.16885  -123.16888  -123.16885     0.19004     0.19011     0.19009
  augment   258.63883   258.63887   258.63891     0.00002    -0.00010    -0.00006
  Kinetic   690.32023   690.32026   690.32023    -6.89260    -6.89265    -6.89263
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04214    -0.04214    -0.04214     0.00000     0.00000     0.00000
  in kB      -0.87959    -0.87959    -0.87959     0.00000     0.00000     0.00000
  external pressure =       -0.88 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       76.77
      direct lattice vectors                 reciprocal lattice vectors
     4.250008406  0.000000000  0.000000000     0.235293652  0.000000000  0.000000000
     0.000000000  4.250008406  0.000000000     0.000000000  0.235293652  0.000000000
     0.000000000  0.000000000  4.250008406     0.000000000  0.000000000  0.235293652

  length of vectors
     4.250008406  4.250008406  4.250008406     0.235293652  0.235293652  0.235293652


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.473E-13 0.158E-12 -.216E-12   0.107E-14 -.562E-15 0.347E-14   -.318E-21 -.635E-21 0.529E-22   -.420E-13 -.227E-13 0.345E-13
   0.366E-12 0.145E-11 -.307E-12   -.120E-14 0.110E-13 0.344E-14   -.132E-21 -.572E-21 0.159E-21   -.716E-13 -.529E-13 0.404E-13
   -.635E-14 0.471E-12 0.377E-12   -.354E-15 -.402E-14 0.799E-14   0.371E-21 0.212E-21 0.318E-21   -.274E-13 -.191E-13 -.260E-13
   0.562E-12 0.143E-13 0.379E-11   -.263E-14 -.755E-14 0.796E-14   0.635E-21 -.106E-21 -.545E-21   -.602E-13 0.551E-14 -.418E-13
   0.158E-12 -.408E-13 -.150E-11   0.624E-14 -.480E-14 -.936E-14   0.529E-22 -.521E-22 -.132E-22   -.164E-13 0.123E-13 0.313E-13
   -.420E-13 0.160E-12 0.485E-13   0.139E-14 0.588E-15 -.937E-14   0.579E-22 0.265E-22 0.000E+00   0.461E-14 -.143E-13 0.189E-13
   -.420E-13 -.369E-13 0.242E-12   -.544E-14 0.633E-15 -.227E-14   0.232E-22 -.329E-22 -.265E-22   -.295E-14 -.355E-14 -.377E-13
   0.163E-12 0.115E-12 0.808E-12   0.106E-14 0.602E-14 -.229E-14   -.132E-22 -.265E-22 -.265E-22   -.203E-13 -.193E-13 -.461E-13
 -----------------------------------------------------------------------------------------------
   0.111E-11 0.229E-11 0.325E-11   0.124E-15 0.133E-14 -.437E-15   0.677E-21 -.119E-20 -.819E-22   -.236E-12 -.114E-12 -.265E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      2.12500      2.12500      0.00000         0.000000      0.000000      0.000000
      0.00000      2.12500      2.12500         0.000000      0.000000      0.000000
      2.12500      0.00000      2.12500         0.000000      0.000000      0.000000
      2.12500      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      2.12500      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      2.12500         0.000000      0.000000      0.000000
      2.12500      2.12500      2.12500         0.000000      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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


    POTLOK:  cpu time    4.58: real time    4.44


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


  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000000    0.000000


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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time  140.75: real time   73.04
    4ORBIT:  cpu time    0.00: real time    0.00

 total amount of memory used by VASP on root node  56233. kBytes
========================================================================

   base      :    30000. kBytes
   nonl-proj :      655. kBytes
   fftplans  :     6192. kBytes
   grid      :    16231. kBytes
   one-center:       49. kBytes
   wavefun   :     3106. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      142.442
                            User time (sec):      141.317
                          System time (sec):        1.126
                         Elapsed time (sec):       74.241
  
                   Maximum memory used (kb):           0.
                   Average memory used (kb):           0.
  
                          Minor page faults:        51705
                          Major page faults:            0
                 Voluntary context switches:          337
