 vasp.5.2.2 15Apr09 complex 
 executed on             LinuxIFC date 2013.03.29  13:51:05
 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 2.15   6 2.15   7 2.15   7 2.15   6 2.15   5 2.15
   2  0.500  0.500  0.000-   5 2.15   6 2.15   8 2.15   8 2.15   5 2.15   6 2.15
   3  0.000  0.500  0.500-   6 2.15   7 2.15   8 2.15   6 2.15   7 2.15   8 2.15
   4  0.500  0.000  0.500-   5 2.15   7 2.15   8 2.15   5 2.15   8 2.15   7 2.15
   5  0.500  0.000  0.000-   1 2.15   2 2.15   4 2.15   4 2.15   2 2.15   1 2.15
   6  0.000  0.500  0.000-   1 2.15   2 2.15   3 2.15   3 2.15   1 2.15   2 2.15
   7  0.000  0.000  0.500-   1 2.15   3 2.15   4 2.15   1 2.15   3 2.15   4 2.15
   8  0.500  0.500  0.500-   2 2.15   3 2.15   4 2.15   2 2.15   4 2.15   3 2.15
 
  LATTYP: Found a simple cubic cell.
 ALAT       =     4.3000000000
  
  Lattice vectors:
  
 A1 = (   4.3000000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   4.3000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   4.3000000000)
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a face centered cubic cell.
 ALAT       =     4.3000000000
  
  Lattice vectors:
  
 A1 = (   2.1500000000,   2.1500000000,   0.0000000000)
 A2 = (   2.1500000000,   0.0000000000,  -2.1500000000)
 A3 = (   0.0000000000,   2.1500000000,  -2.1500000000)
 
   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
  0.058140  0.058140  0.058140      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=   5640
   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  10.83, 10.83, 10.83 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  21.65, 21.65, 21.65 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    26 NGY =   26 NGZ =   26
 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.   8.59  8.59  8.59*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=  -0.423E-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.               =       9.94        67.07
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.456585  2.752546 28.866647  2.121639
  Thomas-Fermi vector in A             =   2.573486
 
 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 :       79.51
      direct lattice vectors                 reciprocal lattice vectors
     4.300000000  0.000000000  0.000000000     0.232558140  0.000000000  0.000000000
     0.000000000  4.300000000  0.000000000     0.000000000  0.232558140  0.000000000
     0.000000000  0.000000000  4.300000000     0.000000000  0.000000000  0.232558140

  length of vectors
     4.300000000  4.300000000  4.300000000     0.232558140  0.232558140  0.232558140


 
 k-points in units of 2pi/SCALE and weight: KPOINTS File, automatically generated by
   0.05813953  0.05813953  0.05813953       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
   2.15000000  2.15000000  0.00000000
   0.00000000  2.15000000  2.15000000
   2.15000000  0.00000000  2.15000000
   2.15000000  0.00000000  0.00000000
   0.00000000  2.15000000  0.00000000
   0.00000000  0.00000000  2.15000000
   2.15000000  2.15000000  2.15000000
 


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


 k-point  1 :  0.25000.25000.2500  plane waves:    2671

 maximum and minimum number of plane-waves per node :    2671   2671

 maximum number of plane-waves:    2671
 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  56393. kBytes
========================================================================

   base      :    30000. kBytes
   nonl-proj :      683. kBytes
   fftplans  :     6192. kBytes
   grid      :    16231. kBytes
   one-center:       49. kBytes
   wavefun   :     3238. 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         5257 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.412
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time    0.02: real time    0.00
   RESPFUN:  cpu time    0.01: real time    0.00


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


    POTLOK:  cpu time    4.31: real time    4.17
    SETDIJ:  cpu time    0.22: real time    0.22
     EDDAV:  cpu time    7.09: real time    1.80
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time   11.62: real time    6.19

 eigenvalue-minimisations  :   174
 total energy-change (2. order) : 0.8274040E+03  (-0.3157952E+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 =       182.54461720
  Ewald energy   TEWEN  =     -3771.40866272
  -1/2 Hartree   DENC   =     -1285.11529407
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       248.36971230
  PAW double counting   =      3232.86972264    -3666.78862743
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =       -77.46500798
  atomic energy  EATOM  =      5964.39755105
  ---------------------------------------------------
  free energy    TOTEN  =       827.40401100 eV

  energy without entropy =      827.40401100  energy(sigma->0) =      827.40401100


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




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


     EDDAV:  cpu time    6.61: real time    1.67
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.62: real time    1.67

 eigenvalue-minimisations  :   164
 total energy-change (2. order) :-0.7761214E+03  (-0.7476985E+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 =       182.54461720
  Ewald energy   TEWEN  =     -3771.40866272
  -1/2 Hartree   DENC   =     -1285.11529407
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       248.36971230
  PAW double counting   =      3232.86972264    -3666.78862743
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -853.58645626
  atomic energy  EATOM  =      5964.39755105
  ---------------------------------------------------
  free energy    TOTEN  =        51.28256272 eV

  energy without entropy =       51.28256272  energy(sigma->0) =       51.28256272


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




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


     EDDAV:  cpu time    6.79: real time    1.70
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.80: real time    1.70

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.9882693E+02  (-0.9794594E+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 =       182.54461720
  Ewald energy   TEWEN  =     -3771.40866272
  -1/2 Hartree   DENC   =     -1285.11529407
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       248.36971230
  PAW double counting   =      3232.86972264    -3666.78862743
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -952.41338517
  atomic energy  EATOM  =      5964.39755105
  ---------------------------------------------------
  free energy    TOTEN  =       -47.54436619 eV

  energy without entropy =      -47.54436619  energy(sigma->0) =      -47.54436619


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




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


     EDDAV:  cpu time    7.64: real time    1.94
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    7.65: real time    1.95

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.3742902E+01  (-0.3731462E+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 =       182.54461720
  Ewald energy   TEWEN  =     -3771.40866272
  -1/2 Hartree   DENC   =     -1285.11529407
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       248.36971230
  PAW double counting   =      3232.86972264    -3666.78862743
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -956.15628679
  atomic energy  EATOM  =      5964.39755105
  ---------------------------------------------------
  free energy    TOTEN  =       -51.28726781 eV

  energy without entropy =      -51.28726781  energy(sigma->0) =      -51.28726781


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




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


     EDDAV:  cpu time    6.90: real time    1.74
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.27: real time    0.18
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time    7.20: real time    1.94

 eigenvalue-minimisations  :   174
 total energy-change (2. order) :-0.5142450E-01  (-0.5142031E-01)
 number of electron   55.9999902 magnetization   -0.7172249
 augmentation part    23.6104737 magnetization   -0.5815265

 Broyden mixing:
  rms(total) = 0.24979E+01    rms(broyden)= 0.24978E+01
  rms(prec ) = 0.39875E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       182.54461720
  Ewald energy   TEWEN  =     -3771.40866272
  -1/2 Hartree   DENC   =     -1285.11529407
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       248.36971230
  PAW double counting   =      3232.86972264    -3666.78862743
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -956.20771129
  atomic energy  EATOM  =      5964.39755105
  ---------------------------------------------------
  free energy    TOTEN  =       -51.33869231 eV

  energy without entropy =      -51.33869231  energy(sigma->0) =      -51.33869231


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




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


    POTLOK:  cpu time    4.17: real time    4.17
    SETDIJ:  cpu time    0.22: real time    0.22
     EDDAV:  cpu time    7.59: real time    1.93
       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   12.27: real time    6.52

 eigenvalue-minimisations  :   187
 total energy-change (2. order) : 0.3637112E+01  (-0.2341712E+01)
 number of electron   55.9999882 magnetization   -0.0356905
 augmentation part    23.0687823 magnetization   -0.1145876

 Broyden mixing:
  rms(total) = 0.88733E+00    rms(broyden)= 0.88714E+00
  rms(prec ) = 0.10664E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7382
  0.7382

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       182.54461720
  Ewald energy   TEWEN  =     -3771.40866272
  -1/2 Hartree   DENC   =     -1336.91670762
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       252.03331555
  PAW double counting   =      3391.28961569    -3823.44796992
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -906.19333988
  atomic energy  EATOM  =      5964.39755105
  ---------------------------------------------------
  free energy    TOTEN  =       -47.70158064 eV

  energy without entropy =      -47.70158064  energy(sigma->0) =      -47.70158064


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




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


    POTLOK:  cpu time    4.19: real time    4.19
    SETDIJ:  cpu time    0.22: real time    0.22
     EDDAV:  cpu time    6.98: real time    1.77
       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   11.69: real time    6.38

 eigenvalue-minimisations  :   169
 total energy-change (2. order) :-0.2933100E+00  (-0.7923472E-01)
 number of electron   55.9999882 magnetization    0.0106393
 augmentation part    23.0834197 magnetization    0.0145983

 Broyden mixing:
  rms(total) = 0.35843E+00    rms(broyden)= 0.35842E+00
  rms(prec ) = 0.53866E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7497
  0.7159  0.7835

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       182.54461720
  Ewald energy   TEWEN  =     -3771.40866272
  -1/2 Hartree   DENC   =     -1332.37314256
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       251.73881662
  PAW double counting   =      3405.23638134    -3838.27342998
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -909.85702161
  atomic energy  EATOM  =      5964.39755105
  ---------------------------------------------------
  free energy    TOTEN  =       -47.99489066 eV

  energy without entropy =      -47.99489066  energy(sigma->0) =      -47.99489066


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




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


    POTLOK:  cpu time    4.33: real time    4.30
    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    0.27: real time    0.17
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   11.98: real time    6.53

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.5353798E-02  (-0.7053881E-02)
 number of electron   55.9999882 magnetization   -0.0023776
 augmentation part    23.0936640 magnetization   -0.0055497

 Broyden mixing:
  rms(total) = 0.18375E+00    rms(broyden)= 0.18375E+00
  rms(prec ) = 0.31275E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2818
  0.6781  0.8834  2.2838

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       182.54461720
  Ewald energy   TEWEN  =     -3771.40866272
  -1/2 Hartree   DENC   =     -1330.04903556
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       251.73824622
  PAW double counting   =      3416.71777445    -3850.44821511
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -911.48181240
  atomic energy  EATOM  =      5964.39755105
  ---------------------------------------------------
  free energy    TOTEN  =       -47.98953686 eV

  energy without entropy =      -47.98953686  energy(sigma->0) =      -47.98953686


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




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


    POTLOK:  cpu time    4.17: real time    4.12
    SETDIJ:  cpu time    0.22: real time    0.22
     EDDAV:  cpu time    7.39: real time    1.88
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.27: real time    0.17
    MIXING:  cpu time    0.03: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   12.10: real time    6.42

 eigenvalue-minimisations  :   180
 total energy-change (2. order) : 0.7552871E-02  (-0.5402068E-02)
 number of electron   55.9999883 magnetization    0.0037875
 augmentation part    23.0999442 magnetization    0.0035723

 Broyden mixing:
  rms(total) = 0.37015E-01    rms(broyden)= 0.37008E-01
  rms(prec ) = 0.45687E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2064
  2.5081  0.8250  0.8250  0.6676

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       182.54461720
  Ewald energy   TEWEN  =     -3771.40866272
  -1/2 Hartree   DENC   =     -1327.75812572
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       251.91833166
  PAW double counting   =      3437.70328853    -3872.66239007
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -912.71659393
  atomic energy  EATOM  =      5964.39755105
  ---------------------------------------------------
  free energy    TOTEN  =       -47.98198399 eV

  energy without entropy =      -47.98198399  energy(sigma->0) =      -47.98198399


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




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


    POTLOK:  cpu time    4.20: real time    4.12
    SETDIJ:  cpu time    0.22: real time    0.22
     EDDAV:  cpu time    7.45: real time    1.89
       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   12.19: real time    6.43

 eigenvalue-minimisations  :   184
 total energy-change (2. order) :-0.1450332E-02  (-0.2040622E-03)
 number of electron   55.9999882 magnetization    0.0014395
 augmentation part    23.0972432 magnetization    0.0019089

 Broyden mixing:
  rms(total) = 0.12557E-01    rms(broyden)= 0.12557E-01
  rms(prec ) = 0.17263E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1570
  2.4998  0.9610  0.9610  0.7084  0.6550

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       182.54461720
  Ewald energy   TEWEN  =     -3771.40866272
  -1/2 Hartree   DENC   =     -1328.05098208
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       251.94312695
  PAW double counting   =      3437.11749143    -3872.17116196
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -912.35541420
  atomic energy  EATOM  =      5964.39755105
  ---------------------------------------------------
  free energy    TOTEN  =       -47.98343432 eV

  energy without entropy =      -47.98343432  energy(sigma->0) =      -47.98343432


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




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


    POTLOK:  cpu time    4.30: real time    4.22
    SETDIJ:  cpu time    0.22: real time    0.22
     EDDAV:  cpu time    6.21: real time    1.58
       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   11.05: real time    6.22

 eigenvalue-minimisations  :   145
 total energy-change (2. order) :-0.1984550E-03  (-0.3443856E-04)
 number of electron   55.9999882 magnetization   -0.0023939
 augmentation part    23.0954990 magnetization   -0.0025764

 Broyden mixing:
  rms(total) = 0.62726E-02    rms(broyden)= 0.62724E-02
  rms(prec ) = 0.89575E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2368
  2.5689  0.6504  0.7028  0.9338  0.9338  1.6313

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       182.54461720
  Ewald energy   TEWEN  =     -3771.40866272
  -1/2 Hartree   DENC   =     -1328.14316954
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       251.95068492
  PAW double counting   =      3436.10550575    -3871.23976539
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -912.19039405
  atomic energy  EATOM  =      5964.39755105
  ---------------------------------------------------
  free energy    TOTEN  =       -47.98363278 eV

  energy without entropy =      -47.98363278  energy(sigma->0) =      -47.98363278


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




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


    POTLOK:  cpu time    4.24: real time    4.17
    SETDIJ:  cpu time    0.22: real time    0.22
     EDDAV:  cpu time    5.44: real time    1.38
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.28: real time    0.17
    MIXING:  cpu time    0.04: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   10.23: real time    5.96

 eigenvalue-minimisations  :   118
 total energy-change (2. order) :-0.1483162E-03  (-0.1323808E-04)
 number of electron   55.9999882 magnetization   -0.0004737
 augmentation part    23.0952323 magnetization   -0.0003646

 Broyden mixing:
  rms(total) = 0.19107E-02    rms(broyden)= 0.19106E-02
  rms(prec ) = 0.26195E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3018
  2.7754  2.3188  0.9541  0.9541  0.6398  0.7029  0.7675

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       182.54461720
  Ewald energy   TEWEN  =     -3771.40866272
  -1/2 Hartree   DENC   =     -1328.05701063
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       251.94680055
  PAW double counting   =      3434.33294713    -3869.58825586
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -912.15176781
  atomic energy  EATOM  =      5964.39755105
  ---------------------------------------------------
  free energy    TOTEN  =       -47.98378109 eV

  energy without entropy =      -47.98378109  energy(sigma->0) =      -47.98378109


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




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


    POTLOK:  cpu time    4.19: real time    4.12
    SETDIJ:  cpu time    0.22: real time    0.22
     EDDAV:  cpu time    4.21: real time    1.07
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    8.63: real time    5.41

 eigenvalue-minimisations  :    74
 total energy-change (2. order) :-0.1039294E-04  (-0.1589338E-05)
 number of electron   55.9999882 magnetization   -0.0004737
 augmentation part    23.0952323 magnetization   -0.0003646

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       182.54461720
  Ewald energy   TEWEN  =     -3771.40866272
  -1/2 Hartree   DENC   =     -1328.01319989
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       251.94427067
  PAW double counting   =      3434.10698136    -3869.37004745
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -912.18530172
  atomic energy  EATOM  =      5964.39755105
  ---------------------------------------------------
  free energy    TOTEN  =       -47.98379148 eV

  energy without entropy =      -47.98379148  energy(sigma->0) =      -47.98379148


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




 average (electrostatic) potential at core
  the test charge radii are     0.8294  0.7215
  (the norm of the test charge is              1.0000)
       1 -61.5780       2 -61.5780       3 -61.5780       4 -61.5780       5 -69.8172
       6 -69.8172       7 -69.8172       8 -69.8172
 
 
 
 E-fermi :   3.6834     XC(G=0): -11.1188     alpha+bet :-13.3172
   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     -35.7441      1.00000
      2     -35.7441      1.00000
      3     -35.7441      1.00000
      4     -35.7248      1.00000
      5     -35.7153      1.00000
      6     -35.7153      1.00000
      7     -35.7153      1.00000
      8     -35.7063      1.00000
      9     -35.7063      1.00000
     10     -35.7063      1.00000
     11     -35.6951      1.00000
     12     -35.6951      1.00000
     13     -12.7538      1.00000
     14     -12.0316      1.00000
     15     -12.0316      1.00000
     16     -12.0316      1.00000
     17       0.0410      1.00000
     18       0.0410      1.00000
     19       0.0410      1.00000
     20       1.0826      1.00000
     21       1.8411      1.00000
     22       1.8411      1.00000
     23       1.8411      1.00000
     24       2.6756      1.00000
     25       2.6756      1.00000
     26       2.6756      1.00000
     27       3.3074      1.00000
     28       3.3074      1.00000
     29      10.1932      0.00000
     30      12.9136      0.00000
     31      12.9136      0.00000
     32      12.9136      0.00000
     33      14.6906      0.00000
     34      14.6906      0.00000
     35      14.6906      0.00000
     36      15.8267      0.00000
     37      16.3312      0.00000

 spin component 2

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -35.7441      1.00000
      2     -35.7441      1.00000
      3     -35.7441      1.00000
      4     -35.7249      1.00000
      5     -35.7153      1.00000
      6     -35.7153      1.00000
      7     -35.7153      1.00000
      8     -35.7064      1.00000
      9     -35.7064      1.00000
     10     -35.7064      1.00000
     11     -35.6951      1.00000
     12     -35.6951      1.00000
     13     -12.7540      1.00000
     14     -12.0319      1.00000
     15     -12.0319      1.00000
     16     -12.0319      1.00000
     17       0.0408      1.00000
     18       0.0408      1.00000
     19       0.0408      1.00000
     20       1.0824      1.00000
     21       1.8408      1.00000
     22       1.8408      1.00000
     23       1.8408      1.00000
     24       2.6753      1.00000
     25       2.6753      1.00000
     26       2.6753      1.00000
     27       3.3071      1.00000
     28       3.3071      1.00000
     29      10.1931      0.00000
     30      12.9134      0.00000
     31      12.9134      0.00000
     32      12.9134      0.00000
     33      14.6904      0.00000
     34      14.6904      0.00000
     35      14.6904      0.00000
     36      15.8264      0.00000
     37      16.3312      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
-37.929   0.000   0.000  29.080   0.000   0.000   0.000   0.000
  0.000 -37.929   0.000   0.000  29.080   0.000   0.000   0.000
  0.000   0.000 -37.929   0.000   0.000  29.080   0.000   0.000
 29.080   0.000   0.000 -19.019   0.000   0.000   0.000   0.000
  0.000  29.080   0.000   0.000 -19.019   0.000   0.000   0.000
  0.000   0.000  29.080   0.000   0.000 -19.019   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   3.559  -0.037
  0.000   0.000   0.000   0.000   0.000   0.000  -0.037  -0.015
 pseudopotential strength for first ion, spin component:           2
-37.929   0.000   0.000  29.080   0.000   0.000   0.000   0.000
  0.000 -37.929   0.000   0.000  29.080   0.000   0.000   0.000
  0.000   0.000 -37.929   0.000   0.000  29.080   0.000   0.000
 29.080   0.000   0.000 -19.019   0.000   0.000   0.000   0.000
  0.000  29.080   0.000   0.000 -19.019   0.000   0.000   0.000
  0.000   0.000  29.080   0.000   0.000 -19.019   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   3.559  -0.037
  0.000   0.000   0.000   0.000   0.000   0.000  -0.037  -0.015
 total augmentation occupancy for first ion, spin component:           1
  2.097   0.000   0.000   0.142   0.000   0.000   0.000   0.000
  0.000   2.097   0.000   0.000   0.142   0.000   0.000   0.000
  0.000   0.000   2.097   0.000   0.000   0.142   0.000   0.000
  0.142   0.000   0.000   0.206   0.000   0.000   0.000   0.000
  0.000   0.142   0.000   0.000   0.206   0.000   0.000   0.000
  0.000   0.000   0.142   0.000   0.000   0.206   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.704  -0.088
  0.000   0.000   0.000   0.000   0.000   0.000  -0.088   0.013
 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  =       -47.983791 eV

  energy  without entropy=      -47.983791  energy(sigma->0) =      -47.983791
 
    CHARGE:  cpu time    0.23: real time    0.17
    FORLOC:  cpu time    0.05: real time    0.05
    FORNL :  cpu time    0.48: real time    0.48
    STRESS:  cpu time    3.09: real time    0.92
    FORCOR:  cpu time    4.54: real time    4.54
    FORHAR:  cpu time    0.13: real time    0.13
    MIXING:  cpu time    0.05: real time    0.02

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   182.54462   182.54462   182.54462
  Ewald   -1257.13813 -1257.13813 -1257.13813     0.00000     0.00000     0.00000
  Hartree   442.66457   442.66457   442.66457     0.00000     0.00000     0.00000
  E(xc)    -309.14295  -309.14295  -309.14295     0.00000     0.00000     0.00000
  Local     115.96270   115.96270   115.96270     0.00000     0.00000     0.00000
  n-local  -123.84534  -123.84531  -123.84529     0.23598     0.23600     0.23600
  augment   258.69017   258.69018   258.69016     0.00001     0.00008     0.00010
  Kinetic   687.75342   687.75341   687.75341    -6.82135    -6.82135    -6.82135
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.51094    -2.51094    -2.51094     0.00000     0.00000     0.00000
  in kB     -50.59889   -50.59889   -50.59889     0.00000     0.00000     0.00000
  external pressure =      -50.60 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       79.51
      direct lattice vectors                 reciprocal lattice vectors
     4.300000000  0.000000000  0.000000000     0.232558140  0.000000000  0.000000000
     0.000000000  4.300000000  0.000000000     0.000000000  0.232558140  0.000000000
     0.000000000  0.000000000  4.300000000     0.000000000  0.000000000  0.232558140

  length of vectors
     4.300000000  4.300000000  4.300000000     0.232558140  0.232558140  0.232558140


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.530E-13 0.106E-12 0.324E-13   -.121E-13 -.277E-14 -.113E-13   -.212E-21 0.529E-22 0.794E-22   -.198E-13 0.412E-14 0.233E-13
   0.572E-12 0.138E-11 -.513E-12   -.404E-14 0.605E-14 -.113E-13   0.174E-21 -.179E-21 0.794E-22   -.434E-13 -.446E-13 0.608E-13
   0.501E-13 0.751E-12 0.515E-12   -.111E-13 0.648E-14 -.919E-15   0.212E-21 0.159E-21 0.212E-21   -.154E-13 -.445E-13 -.453E-13
   0.640E-12 -.372E-13 0.375E-11   -.298E-14 0.527E-15 -.947E-15   0.529E-22 0.183E-21 0.212E-21   -.272E-13 -.131E-13 -.610E-13
   0.181E-12 -.379E-13 -.153E-11   0.909E-14 -.256E-14 0.364E-14   -.132E-22 0.199E-22 -.364E-22   -.178E-13 0.125E-13 0.458E-13
   -.275E-13 0.161E-12 0.441E-13   0.297E-14 0.231E-14 0.365E-14   0.000E+00 0.000E+00 -.232E-22   -.571E-14 -.212E-13 0.265E-13
   -.274E-13 -.417E-13 0.239E-12   0.710E-14 -.680E-14 0.784E-14   0.000E+00 0.000E+00 0.000E+00   -.171E-14 0.136E-13 -.332E-13
   0.178E-12 0.123E-12 0.794E-12   0.121E-13 -.193E-14 0.786E-14   0.000E+00 0.000E+00 0.000E+00   -.177E-13 -.106E-13 -.255E-13
 -----------------------------------------------------------------------------------------------
   0.151E-11 0.241E-11 0.333E-11   0.980E-15 0.129E-14 -.144E-14   0.213E-21 0.236E-21 0.523E-21   -.149E-12 -.104E-12 -.861E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      2.15000      2.15000      0.00000         0.000000      0.000000      0.000000
      0.00000      2.15000      2.15000         0.000000      0.000000      0.000000
      2.15000      0.00000      2.15000         0.000000      0.000000      0.000000
      2.15000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      2.15000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      2.15000         0.000000      0.000000      0.000000
      2.15000      2.15000      2.15000         0.000000      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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


    POTLOK:  cpu time    4.60: real time    4.46


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


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


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


    WAVPRE:  cpu time    0.10: real time    0.10
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.39: real time    0.10
     LOOP+:  cpu time  143.98: real time   74.52
   RESPFUN:  cpu time    0.00: real time    0.00


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


    POTLOK:  cpu time    4.29: real time    4.13
    SETDIJ:  cpu time    0.22: real time    0.22
     EDDAV:  cpu time    7.59: real time    1.93
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.27: real time    0.18
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   12.39: real time    6.47

 eigenvalue-minimisations  :   190
 total energy-change (2. order) :-0.7716328E+00  (-0.1362537E+01)
 number of electron   55.9999897 magnetization   -0.0000044
 augmentation part    22.9263353 magnetization   -0.0000045

 Broyden mixing:
  rms(total) = 0.66250E+00    rms(broyden)= 0.66228E+00
  rms(prec ) = 0.11420E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       191.09436884
  Ewald energy   TEWEN  =     -3829.39248248
  -1/2 Hartree   DENC   =     -1348.42233699
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       256.20155651
  PAW double counting   =      3434.10984854    -3869.36656940
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -847.37734996
  atomic energy  EATOM  =      5964.39755105
  ---------------------------------------------------
  free energy    TOTEN  =       -48.75541389 eV

  energy without entropy =      -48.75541389  energy(sigma->0) =      -48.75541389


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




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


    POTLOK:  cpu time    4.12: real time    4.12
    SETDIJ:  cpu time    0.22: real time    0.22
     EDDAV:  cpu time    6.94: real time    1.75
       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   11.58: real time    6.29

 eigenvalue-minimisations  :   168
 total energy-change (2. order) : 0.6181194E+00  (-0.1678410E+00)
 number of electron   55.9999897 magnetization    0.0000012
 augmentation part    23.0842767 magnetization    0.0000006

 Broyden mixing:
  rms(total) = 0.26835E+00    rms(broyden)= 0.26829E+00
  rms(prec ) = 0.39403E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3014
  1.3014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       191.09436884
  Ewald energy   TEWEN  =     -3829.39248248
  -1/2 Hartree   DENC   =     -1318.82782698
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       253.98484529
  PAW double counting   =      3419.76699819    -3854.09523441
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -875.06551396
  atomic energy  EATOM  =      5964.39755105
  ---------------------------------------------------
  free energy    TOTEN  =       -48.13729446 eV

  energy without entropy =      -48.13729446  energy(sigma->0) =      -48.13729446


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




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


    POTLOK:  cpu time    4.21: real time    4.21
    SETDIJ:  cpu time    0.22: real time    0.22
     EDDAV:  cpu time    7.22: real time    1.83
       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   11.95: real time    6.46

 eigenvalue-minimisations  :   174
 total energy-change (2. order) : 0.8391910E-01  (-0.8649992E-02)
 number of electron   55.9999897 magnetization   -0.0000009
 augmentation part    23.1077006 magnetization    0.0000011

 Broyden mixing:
  rms(total) = 0.13279E+00    rms(broyden)= 0.13279E+00
  rms(prec ) = 0.19422E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6738
  1.0405  2.3070

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       191.09436884
  Ewald energy   TEWEN  =     -3829.39248248
  -1/2 Hartree   DENC   =     -1309.32459546
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       253.32322780
  PAW double counting   =      3434.67245904    -3868.82903534
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -883.99486880
  atomic energy  EATOM  =      5964.39755105
  ---------------------------------------------------
  free energy    TOTEN  =       -48.05337536 eV

  energy without entropy =      -48.05337536  energy(sigma->0) =      -48.05337536


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




----------------------------------------- Iteration    2(   4)  ---------------------------------------


    POTLOK:  cpu time    4.21: real time    4.18
    SETDIJ:  cpu time    0.22: real time    0.22
     EDDAV:  cpu time    8.52: real time    2.19
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.27: real time    0.18
    MIXING:  cpu time    0.03: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   13.25: real time    6.79

 eigenvalue-minimisations  :   222
 total energy-change (2. order) : 0.2898869E-01  (-0.2650106E-02)
 number of electron   55.9999896 magnetization    0.0000004
 augmentation part    23.1206461 magnetization   -0.0000009

 Broyden mixing:
  rms(total) = 0.83734E-02    rms(broyden)= 0.83683E-02
  rms(prec ) = 0.12881E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5889
  2.3996  1.0955  1.2715

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       191.09436884
  Ewald energy   TEWEN  =     -3829.39248248
  -1/2 Hartree   DENC   =     -1300.86598732
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       252.74737040
  PAW double counting   =      3451.98315238    -3887.04467380
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -890.94368573
  atomic energy  EATOM  =      5964.39755105
  ---------------------------------------------------
  free energy    TOTEN  =       -48.02438667 eV

  energy without entropy =      -48.02438667  energy(sigma->0) =      -48.02438667


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




----------------------------------------- Iteration    2(   5)  ---------------------------------------


    POTLOK:  cpu time    4.24: real time    4.19
    SETDIJ:  cpu time    0.22: real time    0.22
     EDDAV:  cpu time    7.07: real time    1.79
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.28: real time    0.18
    MIXING:  cpu time    0.03: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   11.85: real time    6.40

 eigenvalue-minimisations  :   169
 total energy-change (2. order) : 0.3609263E-03  (-0.3847933E-03)
 number of electron   55.9999896 magnetization   -0.0000002
 augmentation part    23.1205090 magnetization    0.0000006

 Broyden mixing:
  rms(total) = 0.28119E-02    rms(broyden)= 0.28117E-02
  rms(prec ) = 0.49308E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5851
  2.5055  1.8157  1.0095  1.0095

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       191.09436884
  Ewald energy   TEWEN  =     -3829.39248248
  -1/2 Hartree   DENC   =     -1300.39765072
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       252.71952184
  PAW double counting   =      3453.18196333    -3888.93680982
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -890.69048778
  atomic energy  EATOM  =      5964.39755105
  ---------------------------------------------------
  free energy    TOTEN  =       -48.02402574 eV

  energy without entropy =      -48.02402574  energy(sigma->0) =      -48.02402574


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




----------------------------------------- Iteration    2(   6)  ---------------------------------------


    POTLOK:  cpu time    4.22: real time    4.14
    SETDIJ:  cpu time    0.22: real time    0.22
     EDDAV:  cpu time    4.70: real time    1.19
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.34: real time    0.18
    MIXING:  cpu time    0.03: real time    0.02
    --------------------------------------------
      LOOP:  cpu time    9.52: real time    5.75

 eigenvalue-minimisations  :    89
 total energy-change (2. order) : 0.1129383E-03  (-0.1547437E-04)
 number of electron   55.9999896 magnetization    0.0000002
 augmentation part    23.1187232 magnetization   -0.0000012

 Broyden mixing:
  rms(total) = 0.55952E-03    rms(broyden)= 0.55914E-03
  rms(prec ) = 0.11216E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5320
  2.5189  1.7670  1.0807  1.0807  1.2126

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       191.09436884
  Ewald energy   TEWEN  =     -3829.39248248
  -1/2 Hartree   DENC   =     -1300.38239765
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       252.72445399
  PAW double counting   =      3454.08380303    -3890.23115228
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -890.31805730
  atomic energy  EATOM  =      5964.39755105
  ---------------------------------------------------
  free energy    TOTEN  =       -48.02391280 eV

  energy without entropy =      -48.02391280  energy(sigma->0) =      -48.02391280


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




----------------------------------------- Iteration    2(   7)  ---------------------------------------


    POTLOK:  cpu time    4.20: real time    4.12
    SETDIJ:  cpu time    0.22: real time    0.22
     EDDAV:  cpu time    4.16: real time    1.06
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    8.59: real time    5.40

 eigenvalue-minimisations  :    74
 total energy-change (2. order) :-0.3248009E-05  (-0.4105677E-05)
 number of electron   55.9999896 magnetization    0.0000002
 augmentation part    23.1187232 magnetization   -0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       191.09436884
  Ewald energy   TEWEN  =     -3829.39248248
  -1/2 Hartree   DENC   =     -1300.33801953
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       252.72264454
  PAW double counting   =      3454.04140821    -3890.22407748
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -890.32530920
  atomic energy  EATOM  =      5964.39755105
  ---------------------------------------------------
  free energy    TOTEN  =       -48.02391605 eV

  energy without entropy =      -48.02391605  energy(sigma->0) =      -48.02391605


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




 average (electrostatic) potential at core
  the test charge radii are     0.8294  0.7215
  (the norm of the test charge is              1.0000)
       1 -61.0329       2 -61.0329       3 -61.0329       4 -61.0329       5 -69.4444
       6 -69.4444       7 -69.4444       8 -69.4444
 
 
 
 E-fermi :   3.8890     XC(G=0): -11.3437     alpha+bet :-13.9409
   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     -35.2064      1.00000
      2     -35.2064      1.00000
      3     -35.2064      1.00000
      4     -35.1833      1.00000
      5     -35.1714      1.00000
      6     -35.1714      1.00000
      7     -35.1714      1.00000
      8     -35.1606      1.00000
      9     -35.1606      1.00000
     10     -35.1606      1.00000
     11     -35.1471      1.00000
     12     -35.1471      1.00000
     13     -12.5543      1.00000
     14     -11.7629      1.00000
     15     -11.7629      1.00000
     16     -11.7629      1.00000
     17       0.2533      1.00000
     18       0.2533      1.00000
     19       0.2533      1.00000
     20       1.3712      1.00000
     21       2.1186      1.00000
     22       2.1186      1.00000
     23       2.1186      1.00000
     24       2.9927      1.00000
     25       2.9927      1.00000
     26       2.9927      1.00000
     27       3.6540      1.00000
     28       3.6540      1.00000
     29      10.9703      0.00000
     30      13.6070      0.00000
     31      13.6070      0.00000
     32      13.6070      0.00000
     33      15.4496      0.00000
     34      15.4496      0.00000
     35      15.4496      0.00000
     36      16.4906      0.00000
     37      17.1594      0.00000

 spin component 2

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -35.2064      1.00000
      2     -35.2064      1.00000
      3     -35.2064      1.00000
      4     -35.1833      1.00000
      5     -35.1714      1.00000
      6     -35.1714      1.00000
      7     -35.1714      1.00000
      8     -35.1606      1.00000
      9     -35.1606      1.00000
     10     -35.1606      1.00000
     11     -35.1471      1.00000
     12     -35.1471      1.00000
     13     -12.5543      1.00000
     14     -11.7629      1.00000
     15     -11.7629      1.00000
     16     -11.7629      1.00000
     17       0.2533      1.00000
     18       0.2533      1.00000
     19       0.2533      1.00000
     20       1.3712      1.00000
     21       2.1186      1.00000
     22       2.1186      1.00000
     23       2.1186      1.00000
     24       2.9927      1.00000
     25       2.9927      1.00000
     26       2.9927      1.00000
     27       3.6540      1.00000
     28       3.6540      1.00000
     29      10.9703      0.00000
     30      13.6070      0.00000
     31      13.6070      0.00000
     32      13.6070      0.00000
     33      15.4496      0.00000
     34      15.4496      0.00000
     35      15.4496      0.00000
     36      16.4906      0.00000
     37      17.1594      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
-37.455   0.000   0.000  28.624   0.000   0.000   0.000   0.000
  0.000 -37.455   0.000   0.000  28.624   0.000   0.000   0.000
  0.000   0.000 -37.455   0.000   0.000  28.624   0.000   0.000
 28.624   0.000   0.000 -18.593   0.000   0.000   0.000   0.000
  0.000  28.624   0.000   0.000 -18.593   0.000   0.000   0.000
  0.000   0.000  28.624   0.000   0.000 -18.593   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   3.557  -0.040
  0.000   0.000   0.000   0.000   0.000   0.000  -0.040  -0.014
 pseudopotential strength for first ion, spin component:           2
-37.455   0.000   0.000  28.624   0.000   0.000   0.000   0.000
  0.000 -37.455   0.000   0.000  28.624   0.000   0.000   0.000
  0.000   0.000 -37.455   0.000   0.000  28.624   0.000   0.000
 28.624   0.000   0.000 -18.593   0.000   0.000   0.000   0.000
  0.000  28.624   0.000   0.000 -18.593   0.000   0.000   0.000
  0.000   0.000  28.624   0.000   0.000 -18.593   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   3.557  -0.040
  0.000   0.000   0.000   0.000   0.000   0.000  -0.040  -0.014
 total augmentation occupancy for first ion, spin component:           1
  2.108   0.000   0.000   0.156   0.000   0.000   0.000   0.000
  0.000   2.108   0.000   0.000   0.156   0.000   0.000   0.000
  0.000   0.000   2.108   0.000   0.000   0.156   0.000   0.000
  0.156   0.000   0.000   0.223   0.000   0.000   0.000   0.000
  0.000   0.156   0.000   0.000   0.223   0.000   0.000   0.000
  0.000   0.000   0.156   0.000   0.000   0.223   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.730  -0.094
  0.000   0.000   0.000   0.000   0.000   0.000  -0.094   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  =       -48.023916 eV

  energy  without entropy=      -48.023916  energy(sigma->0) =      -48.023916
 
    CHARGE:  cpu time    0.23: real time    0.18
    FORLOC:  cpu time    0.05: real time    0.05
    FORNL :  cpu time    0.49: real time    0.49
    STRESS:  cpu time    3.10: real time    0.94
    FORCOR:  cpu time    4.10: real time    4.10
    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   191.09437   191.09437   191.09437
  Ewald   -1276.46610 -1276.46610 -1276.46610     0.00000     0.00000     0.00000
  Hartree   433.43559   433.43559   433.43559     0.00000     0.00000     0.00000
  E(xc)    -309.89288  -309.89288  -309.89288     0.00000     0.00000     0.00000
  Local     135.71284   135.71284   135.71284     0.00000     0.00000     0.00000
  n-local  -122.87545  -122.87541  -122.87554     0.17427     0.17428     0.17428
  augment   258.61486   258.61484   258.61476    -0.00019    -0.00011    -0.00014
  Kinetic   691.17063   691.17058   691.17073    -6.91541    -6.91543    -6.91544
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.79381     0.79381     0.79381     0.00000     0.00000     0.00000
  in kB      16.74566    16.74566    16.74566     0.00000     0.00000     0.00000
  external pressure =       16.75 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       75.95
      direct lattice vectors                 reciprocal lattice vectors
     4.234890345  0.000000000  0.000000000     0.236133623  0.000000000  0.000000000
     0.000000000  4.234890345  0.000000000     0.000000000  0.236133623  0.000000000
     0.000000000  0.000000000  4.234890345     0.000000000  0.000000000  0.236133623

  length of vectors
     4.234890345  4.234890345  4.234890345     0.236133623  0.236133623  0.236133623


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.780E-13 -.571E-13 -.144E-12   -.142E-14 0.250E-14 0.440E-14   0.160E-21 0.343E-21 -.212E-21   -.222E-13 -.249E-13 -.355E-14
   0.482E-12 0.160E-11 -.538E-12   0.117E-14 0.947E-14 0.440E-14   -.159E-21 0.424E-21 -.106E-21   -.533E-13 -.336E-13 -.975E-14
   0.311E-13 0.670E-12 0.422E-12   -.930E-14 0.827E-14 0.884E-14   0.159E-21 0.211E-21 -.106E-21   -.215E-14 -.358E-13 -.200E-13
   0.785E-12 0.130E-12 0.368E-11   -.671E-14 0.197E-16 0.884E-14   0.158E-21 -.238E-21 0.529E-22   -.607E-13 -.341E-14 -.149E-13
   0.174E-12 -.358E-13 -.150E-11   0.520E-14 -.680E-14 -.102E-13   0.204E-25 0.530E-22 0.132E-22   -.409E-13 0.979E-14 0.116E-13
   -.301E-13 0.160E-12 0.479E-13   0.517E-14 -.139E-14 -.103E-13   0.103E-24 -.671E-23 0.397E-22   -.115E-15 -.867E-14 0.780E-14
   -.304E-13 -.344E-13 0.240E-12   -.217E-14 -.887E-14 -.312E-14   -.658E-23 0.263E-22 0.529E-22   -.145E-13 -.784E-14 -.559E-14
   0.169E-12 0.108E-12 0.805E-12   0.923E-14 -.347E-14 -.318E-14   -.266E-22 0.106E-21 0.000E+00   -.361E-13 -.126E-13 -.933E-14
 -----------------------------------------------------------------------------------------------
   0.150E-11 0.254E-11 0.302E-11   0.117E-14 -.266E-15 -.342E-15   0.285E-21 0.920E-21 -.265E-21   -.230E-12 -.117E-12 -.437E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      2.11745      2.11745      0.00000         0.000000      0.000000      0.000000
      0.00000      2.11745      2.11745         0.000000      0.000000      0.000000
      2.11745      0.00000      2.11745         0.000000      0.000000      0.000000
      2.11745      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      2.11745      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      2.11745         0.000000      0.000000      0.000000
      2.11745      2.11745      2.11745         0.000000      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy = 0.4012457E-01-0.401E-01
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  = 0.5798382E+02-0.580E+02


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


    POTLOK:  cpu time    4.55: real time    4.40


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


  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000000    0.000000
 Steepest descent step on ions:
 trial-energy change:   -0.040125  1 .order   -0.039000   -0.114060    0.036059
  (g-gl).g = 0.114E+00      g.g   = 0.114E+00  gl.gl    = 0.000E+00
 g(Force)  = 0.460E-59   g(Stress)= 0.114E+00 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.76781  (harmonic =   0.75980) maximal distance =0.00000000
 next E    =   -48.028088   (d E  =  -0.04430)


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


    WAVPRE:  cpu time    0.10: real time    0.10
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.38: real time    0.10
     LOOP+:  cpu time   92.60: real time   54.32
   RESPFUN:  cpu time    0.01: real time    0.00


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


    POTLOK:  cpu time    4.28: real time    4.12
    SETDIJ:  cpu time    0.22: real time    0.22
     EDDAV:  cpu time    7.63: real time    1.94
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.27: real time    0.18
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   12.43: real time    6.48

 eigenvalue-minimisations  :   190
 total energy-change (2. order) :-0.4341666E-01  (-0.7542438E-01)
 number of electron   55.9999878 magnetization    0.0000000
 augmentation part    23.1582100 magnetization   -0.0000026

 Broyden mixing:
  rms(total) = 0.15359E+00    rms(broyden)= 0.15354E+00
  rms(prec ) = 0.26513E+00
  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   =     -1295.69257674
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       251.73457899
  PAW double counting   =      3453.95150945    -3890.14256123
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -905.60754279
  atomic energy  EATOM  =      5964.39755105
  ---------------------------------------------------
  free energy    TOTEN  =       -48.06732946 eV

  energy without entropy =      -48.06732946  energy(sigma->0) =      -48.06732946


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




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


    POTLOK:  cpu time    4.65: real time    4.65
    SETDIJ:  cpu time    0.22: real time    0.22
     EDDAV:  cpu time    6.77: real time    1.71
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.27: real time    0.18
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   11.94: real time    6.78

 eigenvalue-minimisations  :   158
 total energy-change (2. order) : 0.3329404E-01  (-0.9210051E-02)
 number of electron   55.9999877 magnetization    0.0000000
 augmentation part    23.1207199 magnetization   -0.0000001

 Broyden mixing:
  rms(total) = 0.61608E-01    rms(broyden)= 0.61592E-01
  rms(prec ) = 0.90724E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2879
  1.2879

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       189.06234085
  Ewald energy   TEWEN  =     -3815.77062905
  -1/2 Hartree   DENC   =     -1302.47431218
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       252.24246785
  PAW double counting   =      3457.26647211    -3893.67224196
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -899.08568409
  atomic energy  EATOM  =      5964.39755105
  ---------------------------------------------------
  free energy    TOTEN  =       -48.03403542 eV

  energy without entropy =      -48.03403542  energy(sigma->0) =      -48.03403542


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




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


    POTLOK:  cpu time    4.65: real time    4.65
    SETDIJ:  cpu time    0.22: real time    0.22
     EDDAV:  cpu time    7.35: real time    1.87
       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   12.52: real time    6.93

 eigenvalue-minimisations  :   184
 total energy-change (2. order) : 0.4540767E-02  (-0.4225819E-03)
 number of electron   55.9999877 magnetization    0.0000000
 augmentation part    23.1154939 magnetization   -0.0000003

 Broyden mixing:
  rms(total) = 0.30735E-01    rms(broyden)= 0.30734E-01
  rms(prec ) = 0.45095E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6709
  1.0336  2.3081

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       189.06234085
  Ewald energy   TEWEN  =     -3815.77062905
  -1/2 Hartree   DENC   =     -1304.63443495
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       252.39270609
  PAW double counting   =      3453.72097661    -3890.16105450
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -897.03695075
  atomic energy  EATOM  =      5964.39755105
  ---------------------------------------------------
  free energy    TOTEN  =       -48.02949465 eV

  energy without entropy =      -48.02949465  energy(sigma->0) =      -48.02949465


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




----------------------------------------- Iteration    3(   4)  ---------------------------------------


    POTLOK:  cpu time    4.32: real time    4.29
    SETDIJ:  cpu time    0.22: real time    0.22
     EDDAV:  cpu time    5.49: real time    1.39
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.27: real time    0.18
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   10.33: real time    6.10

 eigenvalue-minimisations  :   116
 total energy-change (2. order) : 0.1614446E-02  (-0.1339670E-03)
 number of electron   55.9999877 magnetization    0.0000000
 augmentation part    23.1121205 magnetization    0.0000009

 Broyden mixing:
  rms(total) = 0.16015E-02    rms(broyden)= 0.16009E-02
  rms(prec ) = 0.22650E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5901
  2.3934  1.0582  1.3188

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       189.06234085
  Ewald energy   TEWEN  =     -3815.77062905
  -1/2 Hartree   DENC   =     -1306.64012118
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       252.53051082
  PAW double counting   =      3449.61139417    -3885.83636441
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -895.38256245
  atomic energy  EATOM  =      5964.39755105
  ---------------------------------------------------
  free energy    TOTEN  =       -48.02788020 eV

  energy without entropy =      -48.02788020  energy(sigma->0) =      -48.02788020


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




----------------------------------------- Iteration    3(   5)  ---------------------------------------


    POTLOK:  cpu time    4.65: real time    4.60
    SETDIJ:  cpu time    0.22: real time    0.22
     EDDAV:  cpu time    5.87: real time    1.49
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time   10.75: real time    6.32

 eigenvalue-minimisations  :   132
 total energy-change (2. order) : 0.1070197E-04  (-0.3308431E-04)
 number of electron   55.9999877 magnetization    0.0000000
 augmentation part    23.1121205 magnetization    0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       189.06234085
  Ewald energy   TEWEN  =     -3815.77062905
  -1/2 Hartree   DENC   =     -1306.72921085
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       252.53541616
  PAW double counting   =      3449.28720218    -3885.34325221
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -895.46728764
  atomic energy  EATOM  =      5964.39755105
  ---------------------------------------------------
  free energy    TOTEN  =       -48.02786950 eV

  energy without entropy =      -48.02786950  energy(sigma->0) =      -48.02786950


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




 average (electrostatic) potential at core
  the test charge radii are     0.8294  0.7215
  (the norm of the test charge is              1.0000)
       1 -61.1616       2 -61.1616       3 -61.1616       4 -61.1616       5 -69.5342
       6 -69.5342       7 -69.5342       8 -69.5342
 
 
 
 E-fermi :   3.9023     XC(G=0): -11.2910     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     -35.3313      1.00000
      2     -35.3313      1.00000
      3     -35.3313      1.00000
      4     -35.3092      1.00000
      5     -35.2979      1.00000
      6     -35.2979      1.00000
      7     -35.2979      1.00000
      8     -35.2875      1.00000
      9     -35.2875      1.00000
     10     -35.2875      1.00000
     11     -35.2746      1.00000
     12     -35.2746      1.00000
     13     -12.6020      1.00000
     14     -11.8273      1.00000
     15     -11.8273      1.00000
     16     -11.8273      1.00000
     17       0.2024      1.00000
     18       0.2024      1.00000
     19       0.2024      1.00000
     20       1.3022      1.00000
     21       2.0522      1.00000
     22       2.0522      1.00000
     23       2.0522      1.00000
     24       2.9168      1.00000
     25       2.9168      1.00000
     26       2.9168      1.00000
     27       3.5711      1.00000
     28       3.5711      1.00000
     29      10.7855      0.00000
     30      13.4441      0.00000
     31      13.4441      0.00000
     32      13.4441      0.00000
     33      15.2691      0.00000
     34      15.2691      0.00000
     35      15.2691      0.00000
     36      16.3335      0.00000
     37      16.9627      0.00000

 spin component 2

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -35.3314      1.00000
      2     -35.3314      1.00000
      3     -35.3314      1.00000
      4     -35.3092      1.00000
      5     -35.2979      1.00000
      6     -35.2979      1.00000
      7     -35.2979      1.00000
      8     -35.2875      1.00000
      9     -35.2875      1.00000
     10     -35.2875      1.00000
     11     -35.2746      1.00000
     12     -35.2746      1.00000
     13     -12.6021      1.00000
     14     -11.8273      1.00000
     15     -11.8273      1.00000
     16     -11.8273      1.00000
     17       0.2024      1.00000
     18       0.2024      1.00000
     19       0.2024      1.00000
     20       1.3022      1.00000
     21       2.0522      1.00000
     22       2.0522      1.00000
     23       2.0522      1.00000
     24       2.9168      1.00000
     25       2.9168      1.00000
     26       2.9168      1.00000
     27       3.5711      1.00000
     28       3.5711      1.00000
     29      10.7855      0.00000
     30      13.4441      0.00000
     31      13.4441      0.00000
     32      13.4441      0.00000
     33      15.2691      0.00000
     34      15.2691      0.00000
     35      15.2691      0.00000
     36      16.3335      0.00000
     37      16.9628      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
-37.565   0.000   0.000  28.729   0.000   0.000   0.000   0.000
  0.000 -37.565   0.000   0.000  28.729   0.000   0.000   0.000
  0.000   0.000 -37.565   0.000   0.000  28.729   0.000   0.000
 28.729   0.000   0.000 -18.691   0.000   0.000   0.000   0.000
  0.000  28.729   0.000   0.000 -18.691   0.000   0.000   0.000
  0.000   0.000  28.729   0.000   0.000 -18.691   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   3.558  -0.040
  0.000   0.000   0.000   0.000   0.000   0.000  -0.040  -0.014
 pseudopotential strength for first ion, spin component:           2
-37.565   0.000   0.000  28.730   0.000   0.000   0.000   0.000
  0.000 -37.565   0.000   0.000  28.730   0.000   0.000   0.000
  0.000   0.000 -37.565   0.000   0.000  28.730   0.000   0.000
 28.730   0.000   0.000 -18.691   0.000   0.000   0.000   0.000
  0.000  28.730   0.000   0.000 -18.691   0.000   0.000   0.000
  0.000   0.000  28.730   0.000   0.000 -18.691   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   3.558  -0.040
  0.000   0.000   0.000   0.000   0.000   0.000  -0.040  -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   0.723  -0.093
  0.000   0.000   0.000   0.000   0.000   0.000  -0.093   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  =       -48.027870 eV

  energy  without entropy=      -48.027870  energy(sigma->0) =      -48.027870
 
    CHARGE:  cpu time    0.23: real time    0.18
    FORLOC:  cpu time    0.05: real time    0.05
    FORNL :  cpu time    0.48: real time    0.48
    STRESS:  cpu time    2.97: real time    0.90
    FORCOR:  cpu time    4.13: real time    4.13
    FORHAR:  cpu time    0.13: real time    0.13
    MIXING:  cpu time    0.03: 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   435.59318   435.59318   435.59318     0.00000     0.00000     0.00000
  E(xc)    -309.71075  -309.71075  -309.71074     0.00000     0.00000     0.00000
  Local     131.10751   131.10751   131.10751     0.00000     0.00000     0.00000
  n-local  -123.32447  -123.32444  -123.32451     0.19009     0.19012     0.19012
  augment   258.64780   258.64787   258.64786    -0.00001     0.00000     0.00004
  Kinetic   690.37354   690.37352   690.37351    -6.89211    -6.89191    -6.89190
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.17630    -0.17630    -0.17630     0.00000     0.00000     0.00000
  in kB      -3.67961    -3.67961    -3.67961     0.00000     0.00000     0.00000
  external pressure =       -3.68 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
 -----------------------------------------------------------------------------------------------
   0.291E-13 0.196E-12 -.249E-13   0.107E-14 -.562E-15 0.347E-14   0.119E-21 0.651E-23 -.265E-22   -.664E-13 -.161E-13 -.296E-14
   0.349E-12 0.142E-11 -.487E-12   -.120E-14 0.110E-13 0.344E-14   -.199E-22 0.266E-22 -.265E-22   -.415E-13 -.376E-13 0.121E-15
   0.176E-12 0.653E-12 0.439E-12   -.354E-15 -.402E-14 0.799E-14   0.794E-22 -.266E-22 -.265E-22   -.673E-13 -.287E-13 -.373E-13
   0.597E-12 0.278E-13 0.386E-11   -.263E-14 -.755E-14 0.796E-14   0.132E-21 -.106E-21 0.000E+00   -.158E-13 -.478E-14 -.258E-13
   0.170E-12 -.316E-13 -.151E-11   0.624E-14 -.480E-14 -.937E-14   -.663E-23 -.324E-25 0.132E-22   0.993E-15 0.906E-14 0.493E-14
   -.324E-13 0.164E-12 0.334E-13   0.139E-14 0.588E-15 -.938E-14   -.665E-23 -.328E-23 -.132E-22   -.249E-13 -.982E-14 0.436E-14
   -.321E-13 -.326E-13 0.246E-12   -.544E-14 0.633E-15 -.228E-14   -.332E-23 -.132E-22 -.265E-22   -.265E-13 -.221E-14 -.152E-13
   0.170E-12 0.121E-12 0.807E-12   0.106E-14 0.602E-14 -.229E-14   0.199E-22 -.473E-25 0.000E+00   -.104E-13 -.199E-13 -.183E-13
 -----------------------------------------------------------------------------------------------
   0.143E-11 0.252E-11 0.337E-11   0.124E-15 0.133E-14 -.469E-15   0.314E-21 -.116E-21 -.106E-21   -.252E-12 -.110E-12 -.902E-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
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy = 0.3953453E-02-0.395E-02
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  =-0.1362185E+02 0.136E+02


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


    POTLOK:  cpu time    4.50: real time    4.34


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


  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   70.77: real time   43.07
    4ORBIT:  cpu time    0.00: real time    0.00

 total amount of memory used by VASP on root node  56393. kBytes
========================================================================

   base      :    30000. kBytes
   nonl-proj :      683. kBytes
   fftplans  :     6192. kBytes
   grid      :    16231. kBytes
   one-center:       49. kBytes
   wavefun   :     3238. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      309.229
                            User time (sec):      306.548
                          System time (sec):        2.681
                         Elapsed time (sec):      173.471
  
                   Maximum memory used (kb):           0.
                   Average memory used (kb):           0.
  
                          Minor page faults:       109585
                          Major page faults:           40
                 Voluntary context switches:          655
