vasputils 0.0.11 → 0.0.12

data/test/conditionanalyzer/01/02-KPOINTS/1x1x1/try07/OUTCAR

@@ -0,0 +1,1337 @@
+ vasp.5.2.12 11Nov11 complex                                                    
+  
+ executed on             LinuxIFC date 2012.10.04  01:06:21
+ running on    1 nodes
+ distr:  one band on    1 nodes,    1 groups
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+ INCAR:
+ POTCAR:    PAW_PBE Mg_sv 12Apr2007               
+ POTCAR:    PAW_PBE Mg_sv 12Apr2007               
+   VRHFIN =Mg: p6s2                                                             
+   LEXCH  = PE                                                                  
+   EATOM  =  1728.4457 eV,  127.0372 Ry                                         
+                                                                                
+   TITEL  = PAW_PBE Mg_sv 12Apr2007                                             
+   LULTRA =        F    use ultrasoft PP ?                                      
+   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
+   RPACOR =    0.000    partial core radius                                     
+   POMASS =   24.305; ZVAL   =   10.000    mass and valenz                      
+   RCORE  =    1.700    outmost cutoff radius                                   
+   RWIGS  =    1.800; RWIGS  =    0.953    wigner-seitz radius (au A)           
+   ENMAX  =  495.223; ENMIN  =  371.417 eV                                      
+   RCLOC  =    1.506    cutoff for local pot                                    
+   LCOR   =        T    correct aug charges                                     
+   LPAW   =        T    paw PP                                                  
+   EAUG   =  980.156                                                            
+   RMAX   =    1.743    core radius for proj-oper                               
+   RAUG   =    1.300    factor for augmentation sphere                          
+   RDEP   =    1.781    radius for radial grids                                 
+   RDEPT  =    1.300    core radius for aug-charge                              
+                                                                                
+   Atomic configuration                                                         
+    5 entries                                                                   
+     n  l   j            E        occ.                                          
+     1  0  0.50     -1259.6230   2.0000                                         
+     2  0  0.50       -79.8442   2.0000                                         
+     3  0  0.50        -4.7055   2.0000                                         
+     2  1  1.50       -46.6121   6.0000                                         
+     3  2  1.50        -1.3606   0.0000                                         
+   Description                                                                  
+     l       E           TYP  RCUT    TYP  RCUT                                 
+     0    -79.8442259     23  1.200                                             
+     0     -4.7054661     23  1.700                                             
+     1    -46.6121068     23  1.500                                             
+     1      6.8029130     23  1.500                                             
+     2     -1.3605826     23  1.700                                             
+  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
+  non local Contribution for L=           2  read in
+    real space projection operators read in
+    PAW grid and wavefunctions read in
+ 
+   number of l-projection  operators is LMAX  =           5
+   number of lm-projection operators is LMMAX =          13
+ 
+
+ ----------------------------------------------------------------------------- 
+|                                                                             |
+|  ADVICE TO THIS USER RUNNING 'VASP/VAMP'   (HEAR YOUR MASTER'S VOICE ...):  |
+|                                                                             |
+|      You have a (more or less) 'small supercell' and for smaller cells      |
+|      it is recommended  to use the reciprocal-space projection scheme!      |
+|      The real space optimization is not  efficient for small cells and it   |
+|      is also less accurate ...                                              |
+|      Therefore set LREAL=.FALSE. in the  INCAR file                         |
+|                                                                             |
+ ----------------------------------------------------------------------------- 
+
+ Optimization of the real space projectors (new method)
+
+ maximal supplied QI-value         = 22.11
+ optimisation between [QCUT,QGAM] = [ 11.28, 28.52] = [ 35.61,227.80] Ry 
+ Optimized for a Real-space Cutoff    1.02 Angstroem
+
+   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
+   0      9    11.276     8.730    0.22E-04    0.28E-04    0.18E-07
+   0      9    11.276     8.910    0.31E-04    0.40E-04    0.29E-07
+   1      8    11.276     2.513    0.12E-04    0.20E-04    0.44E-07
+   1      8    11.276     3.341    0.12E-04    0.86E-04    0.15E-06
+   2      8    11.276     3.683    0.15E-03    0.75E-04    0.42E-07
+  PAW_PBE Mg_sv 12Apr2007               :
+ energy of atom  1       EATOM=-1728.4457
+ kinetic energy error for atom=    0.1108 (will be added to EATOM!!)
+ 
+ 
+ POSCAR: Mg                                      
+  positions in direct lattice
+  velocities in cartesian coordinates
+ exchange correlation table for  LEXCH =        8
+   RHO(1)=    0.500       N(1)  =     2000
+   RHO(2)=  100.500       N(2)  =     4000
+ 
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+ ion  position               nearest neighbor table
+   1  0.333  0.667  0.250-
+   2  0.667  0.333  0.750-
+ 
+  LATTYP: Found a hexagonal cell.
+ ALAT       =     2.5743441388
+ C/A-ratio  =     3.0610332666
+  
+  Lattice vectors:
+  
+ A1 = (   2.5743441389,   0.0000000000,   0.0000000000)
+ A2 = (  -1.2871720694,   2.2294474223,   0.0000000000)
+ A3 = (   0.0000000000,   0.0000000000,   7.8801530485)
+ Subroutine PRICEL returns:
+ Original cell was already a primitive cell.
+ 
+
+Analysis of symmetry for initial positions (statically):
+
+ Routine SETGRP: Setting up the symmetry group for a 
+ hexagonal supercell.
+
+
+ Subroutine GETGRP returns: Found 24 space group operations
+ (whereof 12 operations were pure point group operations)
+ out of a pool of 24 trial point group operations.
+
+
+The static configuration has the point symmetry D_3d.
+ The point group associated with its full space group is D_6h.
+
+Analysis of symmetry for dynamics (positions and initial velocities):
+
+ Subroutine DYNSYM returns: Found 24 space group operations
+ (whereof 12 operations were pure point group operations)
+ out of a pool of 24 trial space group operations
+ (whereof 12 operations were pure point group operations)
+ and found also     1 'primitive' translations
+
+
+The dynamic configuration has the point symmetry D_3d.
+ The point group associated with its full space group is D_6h.
+
+Analysis of magnetic symmetry:
+
+ Subroutine MAGSYM returns: Found 24 space group operations
+ (whereof 12 operations were pure point group operations)
+ out of a pool of 24 trial space group operations
+ (whereof 12 operations were pure point group operations)
+ and found also     1 'primitive' translations
+
+
+The magnetic configuration has the point symmetry D_3d.
+ The point group associated with its full space group is D_6h.
+ 
+ 
+ KPOINTS: Automatic mesh                          
+
+Automatic generation of k-mesh.
+ 
+ Subroutine IBZKPT returns following result:
+ ===========================================
+ 
+ Found      1 irreducible k-points:
+ 
+ Following reciprocal coordinates:
+            Coordinates               Weight
+  0.000000  0.000000  0.000000      1.000000
+ 
+ Following cartesian coordinates:
+            Coordinates               Weight
+  0.000000  0.000000  0.000000      1.000000
+ 
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+ Dimension of arrays:
+   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=     15
+   number of dos      NEDOS =    301   number of ions     NIONS =      2
+   non local maximal  LDIM  =      5   non local SUM 2l+1 LMDIM =     13
+   total plane-waves  NPLWV =  24000
+   max r-space proj   IRMAX =   2391   max aug-charges    IRDMAX=   5392
+   dimension x,y,z NGX =    20 NGY =   20 NGZ =   60
+   dimension x,y,z NGXF=    36 NGYF=   36 NGZF=  108
+   support grid    NGXF=    36 NGYF=   36 NGZF=  108
+   ions per type =               2
+ NGX,Y,Z   is equivalent  to a cutoff of  12.92, 12.92, 12.66 a.u.
+ NGXF,Y,Z  is equivalent  to a cutoff of  23.25, 23.25, 22.78 a.u.
+
+
+ I would recommend the setting:
+   dimension x,y,z NGX =    19 NGY =   19 NGZ =   57
+ SYSTEM =  Untitled (VASP)                         
+ POSCAR =  Mg                                      
+
+ Startparameter for this run:
+   NWRITE =      2    write-flag & timer
+   PREC   = high      normal or accurate (medium, high low for compatibility)
+   ISTART =      0    job   : 0-new  1-cont  2-samecut
+   ICHARG =      2    charge: 1-file 2-atom 10-const
+   ISPIN  =      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  =  500.0 eV  36.75 Ry    6.06 a.u.   4.69  4.69 14.37*2*pi/ulx,y,z
+   ENINI  =  500.0     initial cutoff
+   ENAUG  =  980.2 eV  augmentation charge cutoff
+   NELM   =     60;   NELMIN=  2; NELMDL= -5     # of ELM steps 
+   EDIFF  = 0.1E-04   stopping-criterion for ELM
+   LREAL  =      T    real-space projection
+   NLSPLINE    = F    spline interpolate recip. space projectors
+   LCOMPAT=      F    compatible to vasp.4.4
+   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
+   LMAXPAW     = -100 max onsite density
+   LMAXMIX     =    2 max onsite mixed and CHGCAR
+   VOSKOWN=      0    Vosko Wilk Nusair interpolation
+   ROPT   =   -0.00040
+ Ionic relaxation
+   EDIFFG = -.2E-01   stopping-criterion for IOM
+   NSW    =    100    number of steps for IOM
+   NBLOCK =      1;   KBLOCK =    100    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=  -0.151E-27a.u.
+   SCALEE = 1.0000    scale energy and forces
+   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
+   PSTRESS=    0.0 pullay stress
+
+  Mass of Ions in am
+   POMASS =  24.30
+  Ionic Valenz
+   ZVAL   =  10.00
+  Atomic Wigner-Seitz radii
+   RWIGS  =  -1.00
+  virtual crystal weights 
+   VCA    =   1.00
+   NELECT =      20.0000    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  =   0.10  broadening in eV -4-tet -1-fermi 0-gaus
+
+ Electronic relaxation 2 (details)
+   IALGO  =     38    algorithm
+   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
+   LSUBROT=      T    optimize rotation matrix (better conditioning)
+   TURBO    =      0    0=normal 1=particle mesh
+   IRESTART =      0    0=no restart 2=restart with 2 vectors
+   NREBOOT  =      0    no. of reboots
+   NMIN     =      0    reboot dimension
+   EREF     =   0.00    reference energy to select bands
+   IMIX   =      4    mixing-type and parameters
+     AMIX     =   0.40;   BMIX     =  1.00
+     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
+     AMIN     =   0.10
+     WC   =   100.;   INIMIX=   1;  MIXPRE=   1
+
+ Intra band minimization:
+   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
+   EBREAK =  0.17E-06  absolut break condition
+   DEPER  =   0.30     relativ break condition  
+
+   TIME   =   0.40     timestep for ELM
+
+  volume/ion in A,a.u.               =      22.61       152.60
+  Fermi-wavevector in a.u.,A,eV,Ry     =   1.247246  2.356953 21.165518  1.555622
+  Thomas-Fermi vector in A             =   2.381387
+ 
+ Write flags
+   LWAVE  =      T    write WAVECAR
+   LCHARG =      T    write CHGCAR
+   LVTOT  =      F    write LOCPOT, total local potential
+   LVHAR  =      F    write LOCPOT, Hartree potential only
+   LELF   =      F    write electronic localiz. function (ELF)
+   LORBIT =      0    0 simple, 1 ext, 2 COOP (PROOUT)
+
+
+ Dipole corrections
+   LMONO  =      F    monopole corrections only (constant potential shift)
+   LDIPOL =      F    correct potential (dipole corrections)
+   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
+   EPSILON=  1.0000000 bulk dielectric constant
+
+ Exchange correlation treatment:
+   GGA     =    --    GGA type
+   LEXCH   =     8    internal setting for exchange type
+   VOSKOWN=      0    Vosko Wilk Nusair interpolation
+   LHFCALC =     F    Hartree Fock is set to
+   LHFONE  =     F    Hartree Fock one center treatment
+   AEXX    =    0.0000 exact exchange contribution
+
+ Linear response parameters
+   LEPSILON=     F    determine dielectric tensor
+   LRPA    =     F    only Hartree local field effects (RPA)
+   LNABLA  =     F    use nabla operator in PAW spheres
+   LVEL    =     F    velocity operator in full k-point grid
+   LINTERFAST=   F  fast interpolation
+   KINTER  =     0    interpolate to denser k-point grid
+   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
+   OMEGAMAX=  -1.0    maximum frequency
+   RTIME   =    0.100 relaxation time in fs
+
+ Orbital magnetization related:
+   ORBITALMAG=     F  switch on orbital magnetization
+   LCHIMAG   =     F  perturbation theory with respect to B field
+   DQ        =  0.001000  dq finite difference perturbation B field
+
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+ 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            5
+ real space projection scheme for non local part
+ calculate Harris-corrections to forces 
+   (improved forces if not selfconsistent)
+ use gradient corrections 
+ use of overlap-Matrix (Vanderbilt PP)
+ Gauss-broadening in eV      SIGMA  =   0.10
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+  energy-cutoff  :      500.00
+  volume of cell :       45.23
+      direct lattice vectors                 reciprocal lattice vectors
+     2.574344139  0.000000000  0.000000000     0.388448454  0.224270819  0.000000000
+    -1.287172069  2.229447422  0.000000000     0.000000000  0.448541639  0.000000000
+     0.000000000  0.000000000  7.880153049     0.000000000  0.000000000  0.126901089
+
+  length of vectors
+     2.574344139  2.574344139  7.880153049     0.448541639  0.448541639  0.126901089
+
+
+ 
+ k-points in units of 2pi/SCALE and weight: Automatic mesh                          
+   0.00000000  0.00000000  0.00000000       1.000
+ 
+ k-points in reciprocal lattice and weights: Automatic mesh                          
+   0.00000000  0.00000000  0.00000000       1.000
+ 
+ position of ions in fractional coordinates (direct lattice) 
+   0.33333334  0.66666669  0.25000000
+   0.66666663  0.33333331  0.75000000
+ 
+ position of ions in cartesian coordinates  (Angst):
+   0.00000000  1.48629833  1.97003826
+   1.28717199  0.74314910  5.91011479
+ 
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+ k-point  1 :  0.00000.00000.0000  plane waves:    1133
+
+ maximum and minimum number of plane-waves per node :      1133     1133
+
+ maximum number of plane-waves:      1133
+ maximum index in each direction: 
+   IXMAX=    4   IYMAX=    4   IZMAX=   14
+   IXMIN=   -4   IYMIN=   -4   IZMIN=  -14
+
+ NGX is ok and might be reduce to  18
+ NGY is ok and might be reduce to  18
+ NGZ is ok and might be reduce to  58
+
+ 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    48301. kBytes
+========================================================================
+
+   base      :      30000. kBytes
+   nonlr-proj:        602. kBytes
+   fftplans  :       4956. kBytes
+   grid      :      12155. kBytes
+   one-center:         32. kBytes
+   wavefun   :        556. kBytes
+ 
+ Broyden mixing: mesh for mixing (old mesh)
+   NGX =  9   NGY =  9   NGZ = 29
+  (NGX  = 36   NGY  = 36   NGZ  =108)
+  gives a total of   2349 points
+
+ initial charge density was supplied:
+ charge density of overlapping atoms calculated
+ number of electron      20.0000000 magnetization       2.0000000
+ keeping initial charge density in first step
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+ Maximum index for non-local projection operator         2283
+ Maximum index for augmentation-charges         5055 (set IRDMAX)
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+ First call to EWALD:  gamma=   0.497
+ Maximum number of real-space cells 4x 4x 2
+ Maximum number of reciprocal cells 2x 2x 5
+
+    FEWALD:  cpu time    0.00: real time    0.00
+
+
+----------------------------------------- Iteration    1(   1)  ---------------------------------------
+
+
+    POTLOK:  cpu time    0.82: real time    0.34
+    SETDIJ:  cpu time    0.02: real time    0.03
+     EDDAV:  cpu time    1.56: real time    0.41
+       DOS:  cpu time    0.00: real time    0.00
+    --------------------------------------------
+      LOOP:  cpu time    2.42: real time    0.78
+
+ eigenvalue-minimisations  :    76
+ total energy-change (2. order) : 0.2138910E+03  (-0.1440434E+04)
+ number of electron      20.0000000 magnetization       2.0000000
+ augmentation part       20.0000000 magnetization       2.0000000
+
+ Free energy of the ion-electron system (eV)
+  ---------------------------------------------------
+  alpha Z        PSCENC =        64.14934580
+  Ewald energy   TEWEN  =     -1321.65710969
+  -1/2 Hartree   DENC   =     -1371.34301400
+  -exchange  EXHF       =         0.00000000
+  -V(xc)+E(xc)   XCENC  =       131.85856121
+  PAW double counting   =      2379.29824340    -2557.18617214
+  entropy T*S    EENTRO =         0.00000000
+  eigenvalues    EBANDS =      -567.89869057
+  atomic energy  EATOM  =      3456.66979631
+  ---------------------------------------------------
+  free energy    TOTEN  =       213.89096031 eV
+
+  energy without entropy =      213.89096031  energy(sigma->0) =      213.89096031
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration    1(   2)  ---------------------------------------
+
+
+     EDDAV:  cpu time    1.54: real time    0.40
+       DOS:  cpu time    0.00: real time    0.00
+    --------------------------------------------
+      LOOP:  cpu time    1.56: real time    0.40
+
+ eigenvalue-minimisations  :    74
+ total energy-change (2. order) :-0.1990587E+03  (-0.1985958E+03)
+ number of electron      20.0000000 magnetization       2.0000000
+ augmentation part       20.0000000 magnetization       2.0000000
+
+ Free energy of the ion-electron system (eV)
+  ---------------------------------------------------
+  alpha Z        PSCENC =        64.14934580
+  Ewald energy   TEWEN  =     -1321.65710969
+  -1/2 Hartree   DENC   =     -1371.34301400
+  -exchange  EXHF       =         0.00000000
+  -V(xc)+E(xc)   XCENC  =       131.85856121
+  PAW double counting   =      2379.29824340    -2557.18617214
+  entropy T*S    EENTRO =        -0.04867062
+  eigenvalues    EBANDS =      -766.90873241
+  atomic energy  EATOM  =      3456.66979631
+  ---------------------------------------------------
+  free energy    TOTEN  =        14.83224785 eV
+
+  energy without entropy =       14.88091847  energy(sigma->0) =       14.85658316
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration    1(   3)  ---------------------------------------
+
+
+     EDDAV:  cpu time    2.22: real time    0.56
+       DOS:  cpu time    0.00: real time    0.00
+    --------------------------------------------
+      LOOP:  cpu time    2.24: real time    0.57
+
+ eigenvalue-minimisations  :   113
+ total energy-change (2. order) :-0.2782848E+02  (-0.2691331E+02)
+ number of electron      20.0000000 magnetization       2.0000000
+ augmentation part       20.0000000 magnetization       2.0000000
+
+ Free energy of the ion-electron system (eV)
+  ---------------------------------------------------
+  alpha Z        PSCENC =        64.14934580
+  Ewald energy   TEWEN  =     -1321.65710969
+  -1/2 Hartree   DENC   =     -1371.34301400
+  -exchange  EXHF       =         0.00000000
+  -V(xc)+E(xc)   XCENC  =       131.85856121
+  PAW double counting   =      2379.29824340    -2557.18617214
+  entropy T*S    EENTRO =         0.00000000
+  eigenvalues    EBANDS =      -794.78588558
+  atomic energy  EATOM  =      3456.66979631
+  ---------------------------------------------------
+  free energy    TOTEN  =       -12.99623470 eV
+
+  energy without entropy =      -12.99623470  energy(sigma->0) =      -12.99623470
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration    1(   4)  ---------------------------------------
+
+
+     EDDAV:  cpu time    1.32: real time    0.34
+       DOS:  cpu time    0.00: real time    0.00
+    --------------------------------------------
+      LOOP:  cpu time    1.34: real time    0.34
+
+ eigenvalue-minimisations  :    60
+ total energy-change (2. order) :-0.7910055E+00  (-0.7910048E+00)
+ number of electron      20.0000000 magnetization       2.0000000
+ augmentation part       20.0000000 magnetization       2.0000000
+
+ Free energy of the ion-electron system (eV)
+  ---------------------------------------------------
+  alpha Z        PSCENC =        64.14934580
+  Ewald energy   TEWEN  =     -1321.65710969
+  -1/2 Hartree   DENC   =     -1371.34301400
+  -exchange  EXHF       =         0.00000000
+  -V(xc)+E(xc)   XCENC  =       131.85856121
+  PAW double counting   =      2379.29824340    -2557.18617214
+  entropy T*S    EENTRO =         0.00000000
+  eigenvalues    EBANDS =      -795.57689103
+  atomic energy  EATOM  =      3456.66979631
+  ---------------------------------------------------
+  free energy    TOTEN  =       -13.78724015 eV
+
+  energy without entropy =      -13.78724015  energy(sigma->0) =      -13.78724015
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration    1(   5)  ---------------------------------------
+
+
+     EDDAV:  cpu time    1.61: real time    0.40
+       DOS:  cpu time    0.00: real time    0.00
+    CHARGE:  cpu time    0.21: real time    0.05
+    MIXING:  cpu time    0.02: real time    0.01
+    --------------------------------------------
+      LOOP:  cpu time    1.86: real time    0.47
+
+ eigenvalue-minimisations  :    76
+ total energy-change (2. order) :-0.1443408E-01  (-0.1443407E-01)
+ number of electron      19.9999943 magnetization       0.7562821
+ augmentation part        6.0734237 magnetization       0.7379276
+
+ Broyden mixing:
+  rms(total) = 0.14578E+01    rms(broyden)= 0.14557E+01
+  rms(prec ) = 0.15071E+01
+  weight for this iteration     100.00
+
+ Free energy of the ion-electron system (eV)
+  ---------------------------------------------------
+  alpha Z        PSCENC =        64.14934580
+  Ewald energy   TEWEN  =     -1321.65710969
+  -1/2 Hartree   DENC   =     -1371.34301400
+  -exchange  EXHF       =         0.00000000
+  -V(xc)+E(xc)   XCENC  =       131.85856121
+  PAW double counting   =      2379.29824340    -2557.18617214
+  entropy T*S    EENTRO =         0.00000000
+  eigenvalues    EBANDS =      -795.59132511
+  atomic energy  EATOM  =      3456.66979631
+  ---------------------------------------------------
+  free energy    TOTEN  =       -13.80167423 eV
+
+  energy without entropy =      -13.80167423  energy(sigma->0) =      -13.80167423
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration    1(   6)  ---------------------------------------
+
+
+    POTLOK:  cpu time    0.34: real time    0.34
+    SETDIJ:  cpu time    0.02: real time    0.03
+     EDDAV:  cpu time    1.46: real time    0.38
+       DOS:  cpu time    0.00: real time    0.00
+    CHARGE:  cpu time    0.20: real time    0.05
+    MIXING:  cpu time    0.01: real time    0.01
+    --------------------------------------------
+      LOOP:  cpu time    2.05: real time    0.81
+
+ eigenvalue-minimisations  :    67
+ total energy-change (2. order) :-0.1763138E+00  (-0.5650667E-01)
+ number of electron      19.9999943 magnetization       0.4113716
+ augmentation part        6.1203566 magnetization       0.4120825
+
+ Broyden mixing:
+  rms(total) = 0.63492E+00    rms(broyden)= 0.63481E+00
+  rms(prec ) = 0.67603E+00
+  weight for this iteration     100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+  average eigenvalue GAMMA=   0.7054
+  0.7054
+
+ Free energy of the ion-electron system (eV)
+  ---------------------------------------------------
+  alpha Z        PSCENC =        64.14934580
+  Ewald energy   TEWEN  =     -1321.65710969
+  -1/2 Hartree   DENC   =     -1383.69985785
+  -exchange  EXHF       =         0.00000000
+  -V(xc)+E(xc)   XCENC  =       132.20046709
+  PAW double counting   =      2449.66181323    -2622.24662483
+  entropy T*S    EENTRO =         0.00000000
+  eigenvalues    EBANDS =      -789.05581812
+  atomic energy  EATOM  =      3456.66979631
+  ---------------------------------------------------
+  free energy    TOTEN  =       -13.97798807 eV
+
+  energy without entropy =      -13.97798807  energy(sigma->0) =      -13.97798807
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration    1(   7)  ---------------------------------------
+
+
+    POTLOK:  cpu time    0.34: real time    0.34
+    SETDIJ:  cpu time    0.03: real time    0.03
+     EDDAV:  cpu time    1.30: real time    0.34
+       DOS:  cpu time    0.00: real time    0.00
+    CHARGE:  cpu time    0.20: real time    0.05
+    MIXING:  cpu time    0.02: real time    0.01
+    --------------------------------------------
+      LOOP:  cpu time    1.90: real time    0.77
+
+ eigenvalue-minimisations  :    60
+ total energy-change (2. order) :-0.2891433E+00  (-0.1465888E-01)
+ number of electron      19.9999943 magnetization      -0.0917974
+ augmentation part        6.1104436 magnetization      -0.0510213
+
+ Broyden mixing:
+  rms(total) = 0.17340E+00    rms(broyden)= 0.17325E+00
+  rms(prec ) = 0.23840E+00
+  weight for this iteration     100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+  average eigenvalue GAMMA=   1.0703
+  1.4543  0.6863
+
+ Free energy of the ion-electron system (eV)
+  ---------------------------------------------------
+  alpha Z        PSCENC =        64.14934580
+  Ewald energy   TEWEN  =     -1321.65710969
+  -1/2 Hartree   DENC   =     -1388.74934493
+  -exchange  EXHF       =         0.00000000
+  -V(xc)+E(xc)   XCENC  =       132.18770760
+  PAW double counting   =      2476.55176789    -2647.08055725
+  entropy T*S    EENTRO =         0.00000000
+  eigenvalues    EBANDS =      -786.33873714
+  atomic energy  EATOM  =      3456.66979631
+  ---------------------------------------------------
+  free energy    TOTEN  =       -14.26713140 eV
+
+  energy without entropy =      -14.26713140  energy(sigma->0) =      -14.26713140
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration    1(   8)  ---------------------------------------
+
+
+    POTLOK:  cpu time    0.39: real time    0.34
+    SETDIJ:  cpu time    0.02: real time    0.03
+     EDDAV:  cpu time    1.31: real time    0.34
+       DOS:  cpu time    0.00: real time    0.00
+    CHARGE:  cpu time    0.20: real time    0.05
+    MIXING:  cpu time    0.02: real time    0.01
+    --------------------------------------------
+      LOOP:  cpu time    1.97: real time    0.77
+
+ eigenvalue-minimisations  :    60
+ total energy-change (2. order) : 0.1207966E-01  (-0.1687649E-01)
+ number of electron      19.9999943 magnetization      -0.0713984
+ augmentation part        6.1262775 magnetization      -0.0653736
+
+ Broyden mixing:
+  rms(total) = 0.66602E-01    rms(broyden)= 0.66489E-01
+  rms(prec ) = 0.75038E-01
+  weight for this iteration     100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+  average eigenvalue GAMMA=   1.0418
+  1.7318  0.7621  0.6314
+
+ Free energy of the ion-electron system (eV)
+  ---------------------------------------------------
+  alpha Z        PSCENC =        64.14934580
+  Ewald energy   TEWEN  =     -1321.65710969
+  -1/2 Hartree   DENC   =     -1398.82261220
+  -exchange  EXHF       =         0.00000000
+  -V(xc)+E(xc)   XCENC  =       132.50872943
+  PAW double counting   =      2529.31134770    -2695.76333646
+  entropy T*S    EENTRO =         0.00000000
+  eigenvalues    EBANDS =      -780.65121263
+  atomic energy  EATOM  =      3456.66979631
+  ---------------------------------------------------
+  free energy    TOTEN  =       -14.25505175 eV
+
+  energy without entropy =      -14.25505175  energy(sigma->0) =      -14.25505175
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration    1(   9)  ---------------------------------------
+
+
+    POTLOK:  cpu time    0.48: real time    0.34
+    SETDIJ:  cpu time    0.03: real time    0.03
+     EDDAV:  cpu time    1.57: real time    0.41
+       DOS:  cpu time    0.00: real time    0.00
+    CHARGE:  cpu time    0.20: real time    0.05
+    MIXING:  cpu time    0.02: real time    0.01
+    --------------------------------------------
+      LOOP:  cpu time    2.32: real time    0.84
+
+ eigenvalue-minimisations  :    76
+ total energy-change (2. order) :-0.7711571E-02  (-0.1097602E-02)
+ number of electron      19.9999943 magnetization      -0.0253312
+ augmentation part        6.1305560 magnetization      -0.0278383
+
+ Broyden mixing:
+  rms(total) = 0.18781E-01    rms(broyden)= 0.18595E-01
+  rms(prec ) = 0.25010E-01
+  weight for this iteration     100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+  average eigenvalue GAMMA=   1.1290
+  2.0467  1.1194  0.6526  0.6975
+
+ Free energy of the ion-electron system (eV)
+  ---------------------------------------------------
+  alpha Z        PSCENC =        64.14934580
+  Ewald energy   TEWEN  =     -1321.65710969
+  -1/2 Hartree   DENC   =     -1400.30821659
+  -exchange  EXHF       =         0.00000000
+  -V(xc)+E(xc)   XCENC  =       132.55293538
+  PAW double counting   =      2535.52656675    -2701.43480984
+  entropy T*S    EENTRO =         0.00000000
+  eigenvalues    EBANDS =      -779.76127144
+  atomic energy  EATOM  =      3456.66979631
+  ---------------------------------------------------
+  free energy    TOTEN  =       -14.26276332 eV
+
+  energy without entropy =      -14.26276332  energy(sigma->0) =      -14.26276332
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration    1(  10)  ---------------------------------------
+
+
+    POTLOK:  cpu time    0.35: real time    0.34
+    SETDIJ:  cpu time    0.03: real time    0.03
+     EDDAV:  cpu time    1.30: real time    0.34
+       DOS:  cpu time    0.00: real time    0.00
+    CHARGE:  cpu time    0.20: real time    0.05
+    MIXING:  cpu time    0.02: real time    0.01
+    --------------------------------------------
+      LOOP:  cpu time    1.93: real time    0.77
+
+ eigenvalue-minimisations  :    60
+ total energy-change (2. order) :-0.2001184E-02  (-0.1457792E-03)
+ number of electron      19.9999943 magnetization       0.0032391
+ augmentation part        6.1343142 magnetization       0.0016199
+
+ Broyden mixing:
+  rms(total) = 0.83418E-02    rms(broyden)= 0.82898E-02
+  rms(prec ) = 0.11722E-01
+  weight for this iteration     100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+  average eigenvalue GAMMA=   1.1609
+  2.0490  1.4009  0.9959  0.6931  0.6655
+
+ Free energy of the ion-electron system (eV)
+  ---------------------------------------------------
+  alpha Z        PSCENC =        64.14934580
+  Ewald energy   TEWEN  =     -1321.65710969
+  -1/2 Hartree   DENC   =     -1400.93865660
+  -exchange  EXHF       =         0.00000000
+  -V(xc)+E(xc)   XCENC  =       132.56837521
+  PAW double counting   =      2536.83411374    -2702.57711089
+  entropy T*S    EENTRO =         0.00000000
+  eigenvalues    EBANDS =      -779.31351838
+  atomic energy  EATOM  =      3456.66979631
+  ---------------------------------------------------
+  free energy    TOTEN  =       -14.26476450 eV
+
+  energy without entropy =      -14.26476450  energy(sigma->0) =      -14.26476450
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration    1(  11)  ---------------------------------------
+
+
+    POTLOK:  cpu time    0.44: real time    0.34
+    SETDIJ:  cpu time    0.02: real time    0.03
+     EDDAV:  cpu time    1.29: real time    0.34
+       DOS:  cpu time    0.00: real time    0.00
+    CHARGE:  cpu time    0.20: real time    0.05
+    MIXING:  cpu time    0.03: real time    0.01
+    --------------------------------------------
+      LOOP:  cpu time    2.00: real time    0.77
+
+ eigenvalue-minimisations  :    60
+ total energy-change (2. order) :-0.6890346E-03  (-0.1351697E-03)
+ number of electron      19.9999943 magnetization       0.0045985
+ augmentation part        6.1356604 magnetization       0.0034133
+
+ Broyden mixing:
+  rms(total) = 0.37224E-02    rms(broyden)= 0.37067E-02
+  rms(prec ) = 0.52092E-02
+  weight for this iteration     100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+  average eigenvalue GAMMA=   1.2062
+  1.9603  1.9603  1.1683  0.7861  0.6607  0.7014
+
+ Free energy of the ion-electron system (eV)
+  ---------------------------------------------------
+  alpha Z        PSCENC =        64.14934580
+  Ewald energy   TEWEN  =     -1321.65710969
+  -1/2 Hartree   DENC   =     -1401.10767224
+  -exchange  EXHF       =         0.00000000
+  -V(xc)+E(xc)   XCENC  =       132.56840423
+  PAW double counting   =      2535.54989288    -2701.34754372
+  entropy T*S    EENTRO =         0.00000000
+  eigenvalues    EBANDS =      -779.09056710
+  atomic energy  EATOM  =      3456.66979631
+  ---------------------------------------------------
+  free energy    TOTEN  =       -14.26545354 eV
+
+  energy without entropy =      -14.26545354  energy(sigma->0) =      -14.26545354
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration    1(  12)  ---------------------------------------
+
+
+    POTLOK:  cpu time    0.52: real time    0.34
+    SETDIJ:  cpu time    0.02: real time    0.03
+     EDDAV:  cpu time    1.15: real time    0.31
+       DOS:  cpu time    0.00: real time    0.00
+    CHARGE:  cpu time    0.20: real time    0.05
+    MIXING:  cpu time    0.03: real time    0.01
+    --------------------------------------------
+      LOOP:  cpu time    1.94: real time    0.74
+
+ eigenvalue-minimisations  :    52
+ total energy-change (2. order) :-0.1249383E-03  (-0.2290032E-04)
+ number of electron      19.9999943 magnetization       0.0009028
+ augmentation part        6.1364666 magnetization       0.0015750
+
+ Broyden mixing:
+  rms(total) = 0.20906E-02    rms(broyden)= 0.20661E-02
+  rms(prec ) = 0.24757E-02
+  weight for this iteration     100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+  average eigenvalue GAMMA=   1.2806
+  2.2140  2.2140  1.3967  1.0459  0.6518  0.7210  0.7210
+
+ Free energy of the ion-electron system (eV)
+  ---------------------------------------------------
+  alpha Z        PSCENC =        64.14934580
+  Ewald energy   TEWEN  =     -1321.65710969
+  -1/2 Hartree   DENC   =     -1401.18649671
+  -exchange  EXHF       =         0.00000000
+  -V(xc)+E(xc)   XCENC  =       132.56828317
+  PAW double counting   =      2534.69460669    -2700.54520653
+  entropy T*S    EENTRO =         0.00000000
+  eigenvalues    EBANDS =      -778.95879751
+  atomic energy  EATOM  =      3456.66979631
+  ---------------------------------------------------
+  free energy    TOTEN  =       -14.26557847 eV
+
+  energy without entropy =      -14.26557847  energy(sigma->0) =      -14.26557847
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration    1(  13)  ---------------------------------------
+
+
+    POTLOK:  cpu time    0.70: real time    0.34
+    SETDIJ:  cpu time    0.03: real time    0.03
+     EDDAV:  cpu time    1.03: real time    0.27
+       DOS:  cpu time    0.00: real time    0.00
+    CHARGE:  cpu time    0.20: real time    0.05
+    MIXING:  cpu time    0.03: real time    0.01
+    --------------------------------------------
+      LOOP:  cpu time    2.01: real time    0.71
+
+ eigenvalue-minimisations  :    44
+ total energy-change (2. order) :-0.3983716E-04  (-0.5094553E-05)
+ number of electron      19.9999943 magnetization       0.0000315
+ augmentation part        6.1365866 magnetization       0.0001137
+
+ Broyden mixing:
+  rms(total) = 0.85083E-03    rms(broyden)= 0.84906E-03
+  rms(prec ) = 0.89941E-03
+  weight for this iteration     100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+  average eigenvalue GAMMA=   1.3679
+  3.1216  2.2954  1.6000  1.1798  0.7577  0.6812  0.6812  0.6265
+
+ Free energy of the ion-electron system (eV)
+  ---------------------------------------------------
+  alpha Z        PSCENC =        64.14934580
+  Ewald energy   TEWEN  =     -1321.65710969
+  -1/2 Hartree   DENC   =     -1401.19055983
+  -exchange  EXHF       =         0.00000000
+  -V(xc)+E(xc)   XCENC  =       132.56704824
+  PAW double counting   =      2534.06133564    -2699.96048846
+  entropy T*S    EENTRO =         0.00000000
+  eigenvalues    EBANDS =      -778.90498632
+  atomic energy  EATOM  =      3456.66979631
+  ---------------------------------------------------
+  free energy    TOTEN  =       -14.26561831 eV
+
+  energy without entropy =      -14.26561831  energy(sigma->0) =      -14.26561831
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration    1(  14)  ---------------------------------------
+
+
+    POTLOK:  cpu time    0.39: real time    0.34
+    SETDIJ:  cpu time    0.02: real time    0.03
+     EDDAV:  cpu time    1.02: real time    0.27
+       DOS:  cpu time    0.00: real time    0.00
+    CHARGE:  cpu time    0.20: real time    0.05
+    MIXING:  cpu time    0.03: real time    0.01
+    --------------------------------------------
+      LOOP:  cpu time    1.69: real time    0.71
+
+ eigenvalue-minimisations  :    44
+ total energy-change (2. order) :-0.1205016E-04  (-0.7062341E-06)
+ number of electron      19.9999943 magnetization      -0.0000117
+ augmentation part        6.1366123 magnetization       0.0000351
+
+ Broyden mixing:
+  rms(total) = 0.13846E-03    rms(broyden)= 0.13719E-03
+  rms(prec ) = 0.16603E-03
+  weight for this iteration     100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+  average eigenvalue GAMMA=   1.3193
+  3.1799  2.2959  1.6102  1.1855  0.8733  0.7552  0.6937  0.6543  0.6256
+
+ Free energy of the ion-electron system (eV)
+  ---------------------------------------------------
+  alpha Z        PSCENC =        64.14934580
+  Ewald energy   TEWEN  =     -1321.65710969
+  -1/2 Hartree   DENC   =     -1401.18968110
+  -exchange  EXHF       =         0.00000000
+  -V(xc)+E(xc)   XCENC  =       132.56672896
+  PAW double counting   =      2533.92955969    -2699.84013195
+  entropy T*S    EENTRO =         0.00000000
+  eigenvalues    EBANDS =      -778.89413838
+  atomic energy  EATOM  =      3456.66979631
+  ---------------------------------------------------
+  free energy    TOTEN  =       -14.26563036 eV
+
+  energy without entropy =      -14.26563036  energy(sigma->0) =      -14.26563036
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration    1(  15)  ---------------------------------------
+
+
+    POTLOK:  cpu time    0.67: real time    0.34
+    SETDIJ:  cpu time    0.03: real time    0.03
+     EDDAV:  cpu time    0.82: real time    0.22
+       DOS:  cpu time    0.00: real time    0.00
+    --------------------------------------------
+      LOOP:  cpu time    1.53: real time    0.59
+
+ eigenvalue-minimisations  :    30
+ total energy-change (2. order) :-0.2922229E-06  (-0.4413892E-07)
+ number of electron      19.9999943 magnetization      -0.0000117
+ augmentation part        6.1366123 magnetization       0.0000351
+
+ Free energy of the ion-electron system (eV)
+  ---------------------------------------------------
+  alpha Z        PSCENC =        64.14934580
+  Ewald energy   TEWEN  =     -1321.65710969
+  -1/2 Hartree   DENC   =     -1401.18978380
+  -exchange  EXHF       =         0.00000000
+  -V(xc)+E(xc)   XCENC  =       132.56668301
+  PAW double counting   =      2533.92989100    -2699.84152006
+  entropy T*S    EENTRO =         0.00000000
+  eigenvalues    EBANDS =      -778.89293322
+  atomic energy  EATOM  =      3456.66979631
+  ---------------------------------------------------
+  free energy    TOTEN  =       -14.26563065 eV
+
+  energy without entropy =      -14.26563065  energy(sigma->0) =      -14.26563065
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+ average (electrostatic) potential at core
+  the test charge radii are     0.7298
+  (the norm of the test charge is              1.0000)
+       1 -46.6583       2 -46.6583
+ 
+ 
+ 
+ E-fermi :  -2.4448     XC(G=0):  -8.3260     alpha+bet : -7.2533
+
+
+ spin component 1
+
+ k-point   1 :       0.0000    0.0000    0.0000
+  band No.  band energies     occupation 
+      1     -72.6973      1.00000
+      2     -72.6932      1.00000
+      3     -39.5215      1.00000
+      4     -39.5205      1.00000
+      5     -39.3326      1.00000
+      6     -39.3326      1.00000
+      7     -39.3316      1.00000
+      8     -39.3316      1.00000
+      9      -4.5381      1.00000
+     10      -3.1474      1.00000
+     11      -0.7409      0.00000
+     12       4.3829      0.00000
+     13       5.9228      0.00000
+     14      15.0861      0.00000
+     15      17.0489      0.00000
+
+ spin component 2
+
+ k-point   1 :       0.0000    0.0000    0.0000
+  band No.  band energies     occupation 
+      1     -72.6973      1.00000
+      2     -72.6932      1.00000
+      3     -39.5215      1.00000
+      4     -39.5205      1.00000
+      5     -39.3326      1.00000
+      6     -39.3326      1.00000
+      7     -39.3316      1.00000
+      8     -39.3316      1.00000
+      9      -4.5381      1.00000
+     10      -3.1474      1.00000
+     11      -0.7410      0.00000
+     12       4.3830      0.00000
+     13       5.9227      0.00000
+     14      15.0862      0.00000
+     15      17.0486      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
+-81.746  23.005   0.000   0.000   0.000   0.000   0.000   0.000
+ 23.005 -25.849   0.000   0.000   0.000   0.000   0.000   0.000
+  0.000   0.000 -53.998   0.000   0.000   9.854   0.000   0.000
+  0.000   0.000   0.000 -54.034   0.000   0.000   9.879   0.000
+  0.000   0.000   0.000   0.000 -53.998   0.000   0.000   9.854
+  0.000   0.000   9.854   0.000   0.000   7.054   0.000   0.000
+  0.000   0.000   0.000   9.879   0.000   0.000   7.047   0.000
+  0.000   0.000   0.000   0.000   9.854   0.000   0.000   7.054
+  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
+  0.001  -0.004   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
+ pseudopotential strength for first ion, spin component:           2
+-81.746  23.005   0.000   0.000   0.000   0.000   0.000   0.000
+ 23.005 -25.849   0.000   0.000   0.000   0.000   0.000   0.000
+  0.000   0.000 -53.998   0.000   0.000   9.854   0.000   0.000
+  0.000   0.000   0.000 -54.034   0.000   0.000   9.878   0.000
+  0.000   0.000   0.000   0.000 -53.998   0.000   0.000   9.854
+  0.000   0.000   9.854   0.000   0.000   7.054   0.000   0.000
+  0.000   0.000   0.000   9.878   0.000   0.000   7.047   0.000
+  0.000   0.000   0.000   0.000   9.854   0.000   0.000   7.054
+  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
+  0.001  -0.004   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
+ total augmentation occupancy for first ion, spin component:           1
+  2.000  -0.004   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.004   0.000   0.000
+ -0.004   2.682   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.132   0.000   0.000
+  0.000   0.000   2.007   0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.000   0.000   0.000
+  0.000   0.000   0.000   2.001   0.000   0.000   0.014   0.000   0.000   0.000   0.000   0.000   0.000
+  0.000   0.000   0.000   0.000   2.007   0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.000
+  0.000   0.000   0.002   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   0.014   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   0.002   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
+  0.004  -0.132   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.007   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
+ 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   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   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 ----------------------------------------
+
+
+    CHARGE:  cpu time    0.20: real time    0.05
+    FORLOC:  cpu time    0.03: real time    0.01
+    FORNL :  cpu time    0.62: real time    0.16
+    STRESS:  cpu time    1.65: real time    0.42
+    FORHAR:  cpu time    0.14: real time    0.04
+    MIXING:  cpu time    0.03: real time    0.01
+
+  FORCE on cell =-STRESS in cart. coord.  units (eV):
+  Direction    XX          YY          ZZ          XY          YZ          ZX
+  --------------------------------------------------------------------------------------
+  Alpha Z    64.14935    64.14935    64.14935
+  Ewald    -142.94691  -142.94691 -1035.76384     0.00000     0.00000     0.00000
+  Hartree   696.52077   696.52077     8.14705     0.00000     0.00000     0.00000
+  E(xc)    -140.78322  -140.78325  -141.29753    -0.00002     0.00000     0.00000
+  Local    -596.93491  -596.93490   985.76218     0.00001     0.00000     0.00000
+  n-local  -435.78869  -435.78871  -426.73558    -0.00002     0.00000     0.00000
+  augment    28.15103    28.15106    27.02836     0.00001     0.00000     0.00000
+  Kinetic   527.62192   527.62176   518.72761    -0.00013     0.00000     0.00000
+  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
+  -------------------------------------------------------------------------------------
+  Total      -0.01075    -0.01075     0.01758     0.00000     0.00000     0.00000
+  in kB      -0.38081    -0.38081     0.62271     0.00000     0.00000     0.00000
+  external pressure =       -0.05 kB  Pullay stress =        0.00 kB
+
+
+ VOLUME and BASIS-vectors are now :
+ -----------------------------------------------------------------------------
+  energy-cutoff  :      500.00
+  volume of cell :       45.23
+      direct lattice vectors                 reciprocal lattice vectors
+     2.574344139  0.000000000  0.000000000     0.388448454  0.224270819  0.000000000
+    -1.287172069  2.229447422  0.000000000     0.000000000  0.448541639  0.000000000
+     0.000000000  0.000000000  7.880153049     0.000000000  0.000000000  0.126901089
+
+  length of vectors
+     2.574344139  2.574344139  7.880153049     0.448541639  0.448541639  0.126901089
+
+
+ FORCES acting on ions
+    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
+ -----------------------------------------------------------------------------------------------
+   0.410E-05 -.144E-03 0.638E-11   -.150E-07 -.182E-07 -.556E-13   -.720E-20 -.847E-20 0.265E-22   0.945E-13 -.663E-07 0.199E-12
+   0.241E-03 0.144E-03 -.101E-10   0.150E-07 0.182E-07 0.556E-13   0.445E-20 0.381E-20 0.662E-23   0.115E-06 0.663E-07 0.269E-12
+ -----------------------------------------------------------------------------------------------
+   0.246E-03 -.695E-12 -.370E-11   0.276E-13 -.163E-13 0.000E+00   -.275E-20 -.466E-20 0.331E-22   0.115E-06 0.127E-10 0.468E-12
+ 
+ 
+ POSITION                                       TOTAL-FORCE (eV/Angst)
+ -----------------------------------------------------------------------------------
+      0.00000      1.48630      1.97004         0.000000      0.000000      0.000000
+      1.28717      0.74315      5.91011         0.000000      0.000000      0.000000
+ -----------------------------------------------------------------------------------
+    total drift:                                0.000246      0.000000      0.000000
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
+  ---------------------------------------------------
+  free  energy   TOTEN  =       -14.265631 eV
+
+  energy  without entropy=      -14.265631  energy(sigma->0) =      -14.265631
+ 
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+    POTLOK:  cpu time    0.42: real time    0.37
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+  
+ reached required accuracy - stopping structural energy minimisation
+ writing wavefunctions
+     LOOP+:  cpu time   32.37: real time   11.52
+    4ORBIT:  cpu time    0.00: real time    0.00
+
+ total amount of memory used by VASP on root node    48301. kBytes
+========================================================================
+
+   base      :      30000. kBytes
+   nonlr-proj:        602. kBytes
+   fftplans  :       4956. kBytes
+   grid      :      12155. kBytes
+   one-center:         32. kBytes
+   wavefun   :        556. kBytes
+ 
+  
+  
+ General timing and accounting informations for this job:
+ ========================================================
+  
+                  Total CPU time used (sec):       33.218
+                            User time (sec):       31.702
+                          System time (sec):        1.516
+                         Elapsed time (sec):       12.359
+  
+                   Maximum memory used (kb):       51680.
+                   Average memory used (kb):           0.
+  
+                          Minor page faults:       196854
+                          Major page faults:            0
+                 Voluntary context switches:          535