vasputils 0.0.11 → 0.0.12

data/test/conditionanalyzer/01/01-ENCUT/900/try01/OUTCAR

@@ -0,0 +1,1692 @@
+ vasp.5.2.12 11Nov11 complex                                                    
+  
+ executed on             LinuxIFC date 2012.10.03  20:35:12
+ 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] = [ 15.26, 38.25] = [ 65.17,409.70] Ry 
+ Optimized for a Real-space Cutoff    0.91 Angstroem
+
+   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
+   0     10    15.256     8.730    0.38E-04    0.47E-04    0.37E-06
+   0     10    15.256     8.910    0.51E-04    0.67E-04    0.53E-06
+   1     10    15.256     2.513    0.24E-04    0.15E-04    0.59E-07
+   1     10    15.256     3.341    0.12E-03    0.54E-04    0.22E-06
+   2      9    15.256     3.683    0.34E-03    0.47E-03    0.28E-05
+  PAW_PBE Mg_sv 12Apr2007               :
+ energy of atom  1       EATOM=-1728.4457
+ kinetic energy error for atom=    0.0106 (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       =     3.1868561728
+ C/A-ratio  =     1.6231858050
+  
+  Lattice vectors:
+  
+ A1 = (   3.1868561728,   0.0000000000,   0.0000000000)
+ A2 = (  -1.5934280864,   2.7598984038,   0.0000000000)
+ A3 = (   0.0000000000,   0.0000000000,   5.1728597021)
+ 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     12 irreducible k-points:
+ 
+ Following reciprocal coordinates:
+            Coordinates               Weight
+  0.000000  0.000000  0.000000      1.000000
+  0.250000  0.000000  0.000000      6.000000
+  0.500000  0.000000  0.000000      3.000000
+  0.250000  0.250000  0.000000      6.000000
+  0.000000  0.000000  0.250000      2.000000
+  0.250000  0.000000  0.250000     12.000000
+  0.500000  0.000000  0.250000      6.000000
+  0.250000  0.250000  0.250000     12.000000
+  0.000000  0.000000  0.500000      1.000000
+  0.250000  0.000000  0.500000      6.000000
+  0.500000  0.000000  0.500000      3.000000
+  0.250000  0.250000  0.500000      6.000000
+ 
+ Following cartesian coordinates:
+            Coordinates               Weight
+  0.000000  0.000000  0.000000      1.000000
+  0.078447  0.045292  0.000000      6.000000
+  0.156894  0.090583  0.000000      3.000000
+  0.078447  0.135875  0.000000      6.000000
+  0.000000  0.000000  0.048329      2.000000
+  0.078447  0.045292  0.048329     12.000000
+  0.156894  0.090583  0.048329      6.000000
+  0.078447  0.135875  0.048329     12.000000
+  0.000000  0.000000  0.096658      1.000000
+  0.078447  0.045292  0.096658      6.000000
+  0.156894  0.090583  0.096658      3.000000
+  0.078447  0.135875  0.096658      6.000000
+ 
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+ Dimension of arrays:
+   k-points           NKPTS =     12   k-points in BZ     NKDIM =     12   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 =  55296
+   max r-space proj   IRMAX =   3830   max aug-charges    IRDMAX=   6147
+   dimension x,y,z NGX =    32 NGY =   32 NGZ =   54
+   dimension x,y,z NGXF=    48 NGYF=   48 NGZF=   70
+   support grid    NGXF=    48 NGYF=   48 NGZF=   70
+   ions per type =               2
+ NGX,Y,Z   is equivalent  to a cutoff of  16.69, 16.69, 17.35 a.u.
+ NGXF,Y,Z  is equivalent  to a cutoff of  25.04, 25.04, 22.50 a.u.
+
+
+ I would recommend the setting:
+   dimension x,y,z NGX =    31 NGY =   31 NGZ =   51
+ 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  =  900.0 eV  66.15 Ry    8.13 a.u.   7.80  7.80 12.65*2*pi/ulx,y,z
+   ENINI  =  900.0     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=  -0.232E-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.               =      22.75       153.52
+  Fermi-wavevector in a.u.,A,eV,Ry     =   1.244771  2.352276 21.081608  1.549454
+  Thomas-Fermi vector in A             =   2.379023
+ 
+ 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  :      900.00
+  volume of cell :       45.50
+      direct lattice vectors                 reciprocal lattice vectors
+     3.186856173  0.000000000  0.000000000     0.313788871  0.181166089  0.000000000
+    -1.593428086  2.759898404  0.000000000     0.000000000  0.362332178  0.000000000
+     0.000000000  0.000000000  5.172859702     0.000000000  0.000000000  0.193316668
+
+  length of vectors
+     3.186856173  3.186856173  5.172859702     0.362332178  0.362332178  0.193316668
+
+
+ 
+ k-points in units of 2pi/SCALE and weight: Automatic mesh                          
+   0.00000000  0.00000000  0.00000000       0.016
+   0.07844722  0.04529152  0.00000000       0.094
+   0.15689444  0.09058304  0.00000000       0.047
+   0.07844722  0.13587457  0.00000000       0.094
+   0.00000000  0.00000000  0.04832917       0.031
+   0.07844722  0.04529152  0.04832917       0.188
+   0.15689444  0.09058304  0.04832917       0.094
+   0.07844722  0.13587457  0.04832917       0.188
+   0.00000000  0.00000000  0.09665833       0.016
+   0.07844722  0.04529152  0.09665833       0.094
+   0.15689444  0.09058304  0.09665833       0.047
+   0.07844722  0.13587457  0.09665833       0.094
+ 
+ k-points in reciprocal lattice and weights: Automatic mesh                          
+   0.00000000  0.00000000  0.00000000       0.016
+   0.25000000  0.00000000  0.00000000       0.094
+   0.50000000  0.00000000  0.00000000       0.047
+   0.25000000  0.25000000  0.00000000       0.094
+   0.00000000  0.00000000  0.25000000       0.031
+   0.25000000  0.00000000  0.25000000       0.188
+   0.50000000  0.00000000  0.25000000       0.094
+   0.25000000  0.25000000  0.25000000       0.188
+   0.00000000  0.00000000  0.50000000       0.016
+   0.25000000  0.00000000  0.50000000       0.094
+   0.50000000  0.00000000  0.50000000       0.047
+   0.25000000  0.25000000  0.50000000       0.094
+ 
+ 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  1.83993233  1.29321493
+   1.59342799  0.91996608  3.87964478
+ 
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+ k-point  1 :  0.00000.00000.0000  plane waves:    2803
+ k-point  2 :  0.25000.00000.0000  plane waves:    2782
+ k-point  3 :  0.50000.00000.0000  plane waves:    2786
+ k-point  4 :  0.25000.25000.0000  plane waves:    2802
+ k-point  5 :  0.00000.00000.2500  plane waves:    2791
+ k-point  6 :  0.25000.00000.2500  plane waves:    2784
+ k-point  7 :  0.50000.00000.2500  plane waves:    2786
+ k-point  8 :  0.25000.25000.2500  plane waves:    2797
+ k-point  9 :  0.00000.00000.5000  plane waves:    2810
+ k-point 10 :  0.25000.00000.5000  plane waves:    2778
+ k-point 11 :  0.50000.00000.5000  plane waves:    2800
+ k-point 12 :  0.25000.25000.5000  plane waves:    2778
+
+ maximum and minimum number of plane-waves per node :      2810     2778
+
+ maximum number of plane-waves:      2810
+ maximum index in each direction: 
+   IXMAX=    7   IYMAX=    7   IZMAX=   12
+   IXMIN=   -8   IYMIN=   -8   IZMIN=  -13
+
+ NGX is ok and might be reduce to  32
+ NGY is ok and might be reduce to  32
+ NGZ is ok and might be reduce to  52
+
+ 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    69870. kBytes
+========================================================================
+
+   base      :      30000. kBytes
+   nonlr-proj:        957. kBytes
+   fftplans  :       6220. kBytes
+   grid      :      16326. kBytes
+   one-center:         32. kBytes
+   wavefun   :      16335. kBytes
+ 
+ Broyden mixing: mesh for mixing (old mesh)
+   NGX = 15   NGY = 15   NGZ = 25
+  (NGX  = 48   NGY  = 48   NGZ  = 70)
+  gives a total of   5625 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         3630
+ Maximum index for augmentation-charges         5828 (set IRDMAX)
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+ First call to EWALD:  gamma=   0.496
+ Maximum number of real-space cells 3x 3x 2
+ Maximum number of reciprocal cells 3x 3x 4
+
+    FEWALD:  cpu time    0.00: real time    0.00
+
+
+----------------------------------------- Iteration    1(   1)  ---------------------------------------
+
+
+    POTLOK:  cpu time    0.58: real time    0.57
+    SETDIJ:  cpu time    0.04: real time    0.04
+     EDDAV:  cpu time   42.93: real time   11.22
+       DOS:  cpu time    0.01: real time    0.00
+    --------------------------------------------
+      LOOP:  cpu time   43.58: real time   11.84
+
+ eigenvalue-minimisations  :   767
+ total energy-change (2. order) : 0.2503035E+03  (-0.1807427E+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 =        63.76824481
+  Ewald energy   TEWEN  =     -1467.76438830
+  -1/2 Hartree   DENC   =     -1239.54331847
+  -exchange  EXHF       =         0.00000000
+  -V(xc)+E(xc)   XCENC  =       131.33489681
+  PAW double counting   =      2379.29824340    -2557.18617214
+  entropy T*S    EENTRO =        -0.00838179
+  eigenvalues    EBANDS =      -516.46574305
+  atomic energy  EATOM  =      3456.87010031
+  ---------------------------------------------------
+  free energy    TOTEN  =       250.30348158 eV
+
+  energy without entropy =      250.31186337  energy(sigma->0) =      250.30767247
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration    1(   2)  ---------------------------------------
+
+
+     EDDAV:  cpu time   45.91: real time   11.97
+       DOS:  cpu time    0.00: real time    0.00
+    --------------------------------------------
+      LOOP:  cpu time   45.94: real time   11.98
+
+ eigenvalue-minimisations  :   832
+ total energy-change (2. order) :-0.2273836E+03  (-0.2242066E+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 =        63.76824481
+  Ewald energy   TEWEN  =     -1467.76438830
+  -1/2 Hartree   DENC   =     -1239.54331847
+  -exchange  EXHF       =         0.00000000
+  -V(xc)+E(xc)   XCENC  =       131.33489681
+  PAW double counting   =      2379.29824340    -2557.18617214
+  entropy T*S    EENTRO =        -0.00197387
+  eigenvalues    EBANDS =      -743.85577971
+  atomic energy  EATOM  =      3456.87010031
+  ---------------------------------------------------
+  free energy    TOTEN  =        22.91985283 eV
+
+  energy without entropy =       22.92182670  energy(sigma->0) =       22.92083977
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration    1(   3)  ---------------------------------------
+
+
+     EDDAV:  cpu time   68.56: real time   17.84
+       DOS:  cpu time    0.01: real time    0.00
+    --------------------------------------------
+      LOOP:  cpu time   68.59: real time   17.85
+
+ eigenvalue-minimisations  :  1363
+ total energy-change (2. order) :-0.2374186E+02  (-0.2353009E+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 =        63.76824481
+  Ewald energy   TEWEN  =     -1467.76438830
+  -1/2 Hartree   DENC   =     -1239.54331847
+  -exchange  EXHF       =         0.00000000
+  -V(xc)+E(xc)   XCENC  =       131.33489681
+  PAW double counting   =      2379.29824340    -2557.18617214
+  entropy T*S    EENTRO =        -0.00844614
+  eigenvalues    EBANDS =      -767.59116256
+  atomic energy  EATOM  =      3456.87010031
+  ---------------------------------------------------
+  free energy    TOTEN  =        -0.82200229 eV
+
+  energy without entropy =       -0.81355615  energy(sigma->0) =       -0.81777922
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration    1(   4)  ---------------------------------------
+
+
+     EDDAV:  cpu time   44.42: real time   11.59
+       DOS:  cpu time    0.01: real time    0.00
+    --------------------------------------------
+      LOOP:  cpu time   44.44: real time   11.60
+
+ eigenvalue-minimisations  :   797
+ total energy-change (2. order) :-0.1521501E+01  (-0.1511348E+01)
+ 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 =        63.76824481
+  Ewald energy   TEWEN  =     -1467.76438830
+  -1/2 Hartree   DENC   =     -1239.54331847
+  -exchange  EXHF       =         0.00000000
+  -V(xc)+E(xc)   XCENC  =       131.33489681
+  PAW double counting   =      2379.29824340    -2557.18617214
+  entropy T*S    EENTRO =        -0.00932927
+  eigenvalues    EBANDS =      -769.11178009
+  atomic energy  EATOM  =      3456.87010031
+  ---------------------------------------------------
+  free energy    TOTEN  =        -2.34350295 eV
+
+  energy without entropy =       -2.33417368  energy(sigma->0) =       -2.33883831
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration    1(   5)  ---------------------------------------
+
+
+     EDDAV:  cpu time   59.76: real time   15.66
+       DOS:  cpu time    0.00: real time    0.00
+    CHARGE:  cpu time    1.46: real time    1.13
+    MIXING:  cpu time    0.01: real time    0.01
+    --------------------------------------------
+      LOOP:  cpu time   61.26: real time   16.80
+
+ eigenvalue-minimisations  :  1115
+ total energy-change (2. order) :-0.8672599E-01  (-0.8671425E-01)
+ number of electron      19.9999973 magnetization       0.2536131
+ augmentation part        7.1993067 magnetization       0.0491251
+
+ Broyden mixing:
+  rms(total) = 0.14342E+01    rms(broyden)= 0.14342E+01
+  rms(prec ) = 0.14660E+01
+  weight for this iteration     100.00
+
+ Free energy of the ion-electron system (eV)
+  ---------------------------------------------------
+  alpha Z        PSCENC =        63.76824481
+  Ewald energy   TEWEN  =     -1467.76438830
+  -1/2 Hartree   DENC   =     -1239.54331847
+  -exchange  EXHF       =         0.00000000
+  -V(xc)+E(xc)   XCENC  =       131.33489681
+  PAW double counting   =      2379.29824340    -2557.18617214
+  entropy T*S    EENTRO =        -0.00928672
+  eigenvalues    EBANDS =      -769.19854863
+  atomic energy  EATOM  =      3456.87010031
+  ---------------------------------------------------
+  free energy    TOTEN  =        -2.43022893 eV
+
+  energy without entropy =       -2.42094222  energy(sigma->0) =       -2.42558558
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration    1(   6)  ---------------------------------------
+
+
+    POTLOK:  cpu time    0.40: real time    0.40
+    SETDIJ:  cpu time    0.03: real time    0.03
+     EDDAV:  cpu time   53.61: real time   14.08
+       DOS:  cpu time    0.01: real time    0.00
+    CHARGE:  cpu time    1.31: real time    1.13
+    MIXING:  cpu time    0.01: real time    0.01
+    --------------------------------------------
+      LOOP:  cpu time   55.36: real time   15.65
+
+ eigenvalue-minimisations  :   979
+ total energy-change (2. order) :-0.5373993E+00  (-0.4156452E-01)
+ number of electron      19.9999973 magnetization       0.2272483
+ augmentation part        7.1874117 magnetization      -0.0236897
+
+ Broyden mixing:
+  rms(total) = 0.63191E+00    rms(broyden)= 0.63191E+00
+  rms(prec ) = 0.65629E+00
+  weight for this iteration     100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+  average eigenvalue GAMMA=   0.7013
+  0.7013
+
+ Free energy of the ion-electron system (eV)
+  ---------------------------------------------------
+  alpha Z        PSCENC =        63.76824481
+  Ewald energy   TEWEN  =     -1467.76438830
+  -1/2 Hartree   DENC   =     -1228.70493103
+  -exchange  EXHF       =         0.00000000
+  -V(xc)+E(xc)   XCENC  =       130.74951429
+  PAW double counting   =      2319.22512844    -2504.15216550
+  entropy T*S    EENTRO =        -0.00757347
+  eigenvalues    EBANDS =      -772.95155778
+  atomic energy  EATOM  =      3456.87010031
+  ---------------------------------------------------
+  free energy    TOTEN  =        -2.96762823 eV
+
+  energy without entropy =       -2.96005476  energy(sigma->0) =       -2.96384149
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration    1(   7)  ---------------------------------------
+
+
+    POTLOK:  cpu time    0.40: real time    0.40
+    SETDIJ:  cpu time    0.03: real time    0.03
+     EDDAV:  cpu time   44.54: real time   11.65
+       DOS:  cpu time    0.01: real time    0.00
+    CHARGE:  cpu time    1.25: real time    1.14
+    MIXING:  cpu time    0.01: real time    0.01
+    --------------------------------------------
+      LOOP:  cpu time   46.24: real time   13.24
+
+ eigenvalue-minimisations  :   762
+ total energy-change (2. order) :-0.1809777E+00  (-0.8404486E-02)
+ number of electron      19.9999973 magnetization      -0.0373481
+ augmentation part        7.1952106 magnetization      -0.1089456
+
+ Broyden mixing:
+  rms(total) = 0.16491E+00    rms(broyden)= 0.16491E+00
+  rms(prec ) = 0.21230E+00
+  weight for this iteration     100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+  average eigenvalue GAMMA=   1.0118
+  1.3412  0.6824
+
+ Free energy of the ion-electron system (eV)
+  ---------------------------------------------------
+  alpha Z        PSCENC =        63.76824481
+  Ewald energy   TEWEN  =     -1467.76438830
+  -1/2 Hartree   DENC   =     -1224.16385598
+  -exchange  EXHF       =         0.00000000
+  -V(xc)+E(xc)   XCENC  =       130.47326649
+  PAW double counting   =      2294.81260026    -2482.75524542
+  entropy T*S    EENTRO =        -0.00733233
+  eigenvalues    EBANDS =      -774.38199576
+  atomic energy  EATOM  =      3456.87010031
+  ---------------------------------------------------
+  free energy    TOTEN  =        -3.14860591 eV
+
+  energy without entropy =       -3.14127358  energy(sigma->0) =       -3.14493974
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration    1(   8)  ---------------------------------------
+
+
+    POTLOK:  cpu time    0.40: real time    0.40
+    SETDIJ:  cpu time    0.02: real time    0.03
+     EDDAV:  cpu time   46.59: real time   12.20
+       DOS:  cpu time    0.01: real time    0.00
+    CHARGE:  cpu time    1.23: real time    1.08
+    MIXING:  cpu time    0.01: real time    0.01
+    --------------------------------------------
+      LOOP:  cpu time   48.26: real time   13.74
+
+ eigenvalue-minimisations  :   804
+ total energy-change (2. order) : 0.1517210E-02  (-0.3865980E-02)
+ number of electron      19.9999973 magnetization      -0.0695045
+ augmentation part        7.1926052 magnetization      -0.0331639
+
+ Broyden mixing:
+  rms(total) = 0.62861E-01    rms(broyden)= 0.62860E-01
+  rms(prec ) = 0.72009E-01
+  weight for this iteration     100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+  average eigenvalue GAMMA=   1.1462
+  2.0651  0.7363  0.6374
+
+ Free energy of the ion-electron system (eV)
+  ---------------------------------------------------
+  alpha Z        PSCENC =        63.76824481
+  Ewald energy   TEWEN  =     -1467.76438830
+  -1/2 Hartree   DENC   =     -1215.00330187
+  -exchange  EXHF       =         0.00000000
+  -V(xc)+E(xc)   XCENC  =       130.13833538
+  PAW double counting   =      2246.87857368    -2440.83619098
+  entropy T*S    EENTRO =        -0.00439029
+  eigenvalues    EBANDS =      -777.19407144
+  atomic energy  EATOM  =      3456.87010031
+  ---------------------------------------------------
+  free energy    TOTEN  =        -3.14708870 eV
+
+  energy without entropy =       -3.14269841  energy(sigma->0) =       -3.14489355
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration    1(   9)  ---------------------------------------
+
+
+    POTLOK:  cpu time    0.40: real time    0.40
+    SETDIJ:  cpu time    0.03: real time    0.03
+     EDDAV:  cpu time   54.92: real time   14.32
+       DOS:  cpu time    0.00: real time    0.00
+    CHARGE:  cpu time    1.13: real time    1.13
+    MIXING:  cpu time    0.01: real time    0.01
+    --------------------------------------------
+      LOOP:  cpu time   56.50: real time   15.90
+
+ eigenvalue-minimisations  :   971
+ total energy-change (2. order) :-0.4928511E-02  (-0.2340337E-03)
+ number of electron      19.9999973 magnetization      -0.0164047
+ augmentation part        7.1882559 magnetization       0.0016473
+
+ Broyden mixing:
+  rms(total) = 0.12593E-01    rms(broyden)= 0.12591E-01
+  rms(prec ) = 0.17474E-01
+  weight for this iteration     100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+  average eigenvalue GAMMA=   1.1777
+  2.2971  1.0405  0.6696  0.7037
+
+ Free energy of the ion-electron system (eV)
+  ---------------------------------------------------
+  alpha Z        PSCENC =        63.76824481
+  Ewald energy   TEWEN  =     -1467.76438830
+  -1/2 Hartree   DENC   =     -1212.75501434
+  -exchange  EXHF       =         0.00000000
+  -V(xc)+E(xc)   XCENC  =       130.05952266
+  PAW double counting   =      2236.51033453    -2431.86662230
+  entropy T*S    EENTRO =        -0.00433181
+  eigenvalues    EBANDS =      -777.96986278
+  atomic energy  EATOM  =      3456.87010031
+  ---------------------------------------------------
+  free energy    TOTEN  =        -3.15201721 eV
+
+  energy without entropy =       -3.14768540  energy(sigma->0) =       -3.14985131
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration    1(  10)  ---------------------------------------
+
+
+    POTLOK:  cpu time    0.40: real time    0.40
+    SETDIJ:  cpu time    0.03: real time    0.03
+     EDDAV:  cpu time   48.75: real time   12.79
+       DOS:  cpu time    0.00: real time    0.00
+    CHARGE:  cpu time    1.24: real time    1.13
+    MIXING:  cpu time    0.01: real time    0.01
+    --------------------------------------------
+      LOOP:  cpu time   50.44: real time   14.36
+
+ eigenvalue-minimisations  :   845
+ total energy-change (2. order) :-0.7032943E-03  (-0.1558561E-03)
+ number of electron      19.9999973 magnetization       0.0101567
+ augmentation part        7.1872446 magnetization       0.0144005
+
+ Broyden mixing:
+  rms(total) = 0.46260E-02    rms(broyden)= 0.46259E-02
+  rms(prec ) = 0.81945E-02
+  weight for this iteration     100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+  average eigenvalue GAMMA=   1.2178
+  2.3235  1.5038  0.8838  0.7049  0.6728
+
+ Free energy of the ion-electron system (eV)
+  ---------------------------------------------------
+  alpha Z        PSCENC =        63.76824481
+  Ewald energy   TEWEN  =     -1467.76438830
+  -1/2 Hartree   DENC   =     -1212.42074939
+  -exchange  EXHF       =         0.00000000
+  -V(xc)+E(xc)   XCENC  =       130.05210998
+  PAW double counting   =      2236.33905477    -2431.81596052
+  entropy T*S    EENTRO =        -0.00442009
+  eigenvalues    EBANDS =      -778.17671208
+  atomic energy  EATOM  =      3456.87010031
+  ---------------------------------------------------
+  free energy    TOTEN  =        -3.15272050 eV
+
+  energy without entropy =       -3.14830042  energy(sigma->0) =       -3.15051046
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration    1(  11)  ---------------------------------------
+
+
+    POTLOK:  cpu time    0.40: real time    0.40
+    SETDIJ:  cpu time    0.03: real time    0.03
+     EDDAV:  cpu time   51.66: real time   13.63
+       DOS:  cpu time    0.01: real time    0.00
+    CHARGE:  cpu time    1.26: real time    1.13
+    MIXING:  cpu time    0.01: real time    0.01
+    --------------------------------------------
+      LOOP:  cpu time   53.36: real time   15.21
+
+ eigenvalue-minimisations  :   916
+ total energy-change (2. order) : 0.1569256E-04  (-0.1319902E-04)
+ number of electron      19.9999973 magnetization       0.0042103
+ augmentation part        7.1865908 magnetization       0.0009166
+
+ Broyden mixing:
+  rms(total) = 0.25110E-02    rms(broyden)= 0.25109E-02
+  rms(prec ) = 0.33871E-02
+  weight for this iteration     100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+  average eigenvalue GAMMA=   1.1744
+  2.3329  1.6263  0.9361  0.6525  0.7792  0.7197
+
+ Free energy of the ion-electron system (eV)
+  ---------------------------------------------------
+  alpha Z        PSCENC =        63.76824481
+  Ewald energy   TEWEN  =     -1467.76438830
+  -1/2 Hartree   DENC   =     -1212.20594769
+  -exchange  EXHF       =         0.00000000
+  -V(xc)+E(xc)   XCENC  =       130.04884515
+  PAW double counting   =      2236.76620793    -2432.27864313
+  entropy T*S    EENTRO =        -0.00442584
+  eigenvalues    EBANDS =      -778.35269807
+  atomic energy  EATOM  =      3456.87010031
+  ---------------------------------------------------
+  free energy    TOTEN  =        -3.15270481 eV
+
+  energy without entropy =       -3.14827897  energy(sigma->0) =       -3.15049189
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration    1(  12)  ---------------------------------------
+
+
+    POTLOK:  cpu time    0.40: real time    0.40
+    SETDIJ:  cpu time    0.02: real time    0.03
+     EDDAV:  cpu time   39.14: real time   10.34
+       DOS:  cpu time    0.00: real time    0.00
+    CHARGE:  cpu time    1.46: real time    1.08
+    MIXING:  cpu time    0.02: real time    0.01
+    --------------------------------------------
+      LOOP:  cpu time   41.05: real time   11.86
+
+ eigenvalue-minimisations  :   640
+ total energy-change (2. order) :-0.1906933E-04  (-0.4046084E-05)
+ number of electron      19.9999973 magnetization       0.0000330
+ augmentation part        7.1862190 magnetization      -0.0010980
+
+ Broyden mixing:
+  rms(total) = 0.12380E-02    rms(broyden)= 0.12380E-02
+  rms(prec ) = 0.14171E-02
+  weight for this iteration     100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+  average eigenvalue GAMMA=   1.3387
+  2.4870  2.4870  1.4960  0.8684  0.7027  0.7027  0.6272
+
+ Free energy of the ion-electron system (eV)
+  ---------------------------------------------------
+  alpha Z        PSCENC =        63.76824481
+  Ewald energy   TEWEN  =     -1467.76438830
+  -1/2 Hartree   DENC   =     -1212.12320470
+  -exchange  EXHF       =         0.00000000
+  -V(xc)+E(xc)   XCENC  =       130.04750086
+  PAW double counting   =      2236.95418575    -2432.47373845
+  entropy T*S    EENTRO =        -0.00442758
+  eigenvalues    EBANDS =      -778.42699659
+  atomic energy  EATOM  =      3456.87010031
+  ---------------------------------------------------
+  free energy    TOTEN  =        -3.15272388 eV
+
+  energy without entropy =       -3.14829630  energy(sigma->0) =       -3.15051009
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration    1(  13)  ---------------------------------------
+
+
+    POTLOK:  cpu time    0.58: real time    0.58
+    SETDIJ:  cpu time    0.04: real time    0.04
+     EDDAV:  cpu time   30.91: real time    8.15
+       DOS:  cpu time    0.00: real time    0.00
+    --------------------------------------------
+      LOOP:  cpu time   31.53: real time    8.78
+
+ eigenvalue-minimisations  :   458
+ total energy-change (2. order) :-0.9563987E-05  (-0.6355832E-06)
+ number of electron      19.9999973 magnetization       0.0000330
+ augmentation part        7.1862190 magnetization      -0.0010980
+
+ Free energy of the ion-electron system (eV)
+  ---------------------------------------------------
+  alpha Z        PSCENC =        63.76824481
+  Ewald energy   TEWEN  =     -1467.76438830
+  -1/2 Hartree   DENC   =     -1212.10805255
+  -exchange  EXHF       =         0.00000000
+  -V(xc)+E(xc)   XCENC  =       130.04779008
+  PAW double counting   =      2237.19547591    -2432.69993584
+  entropy T*S    EENTRO =        -0.00442877
+  eigenvalues    EBANDS =      -778.45753909
+  atomic energy  EATOM  =      3456.87010031
+  ---------------------------------------------------
+  free energy    TOTEN  =        -3.15273344 eV
+
+  energy without entropy =       -3.14830467  energy(sigma->0) =       -3.15051906
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+ average (electrostatic) potential at core
+  the test charge radii are     0.7298
+  (the norm of the test charge is              1.0000)
+       1 -47.5162       2 -47.5162
+ 
+ 
+ 
+ E-fermi :   2.1707     XC(G=0):  -8.7754     alpha+bet : -7.2102
+
+
+ spin component 1
+
+ k-point   1 :       0.0000    0.0000    0.0000
+  band No.  band energies     occupation 
+      1     -73.5082      1.00000
+      2     -73.5048      1.00000
+      3     -40.2686      1.00000
+      4     -40.2584      1.00000
+      5     -40.2583      1.00000
+      6     -40.2533      1.00000
+      7     -40.2533      1.00000
+      8     -40.2349      1.00000
+      9      -4.5103      1.00000
+     10       0.7762      1.00000
+     11       1.2095      1.00000
+     12      13.4409      0.00000
+     13      13.4409      0.00000
+     14      13.5795      0.00000
+     15      13.5795      0.00000
+
+ k-point   2 :       0.2500    0.0000    0.0000
+  band No.  band energies     occupation 
+      1     -73.5066      1.00000
+      2     -73.5043      1.00000
+      3     -40.2705      1.00000
+      4     -40.2657      1.00000
+      5     -40.2627      1.00000
+      6     -40.2622      1.00000
+      7     -40.2556      1.00000
+      8     -40.2377      1.00000
+      9      -3.2772      1.00000
+     10       1.9035      0.99992
+     11       2.3727      0.00214
+     12       6.2861      0.00000
+     13      10.4094      0.00000
+     14      10.4957      0.00000
+     15      11.0120      0.00000
+
+ k-point   3 :       0.5000    0.0000    0.0000
+  band No.  band energies     occupation 
+      1     -73.5051      1.00000
+      2     -73.5038      1.00000
+      3     -40.2829      1.00000
+      4     -40.2779      1.00000
+      5     -40.2659      1.00000
+      6     -40.2580      1.00000
+      7     -40.2542      1.00000
+      8     -40.2432      1.00000
+      9       0.3056      1.00000
+     10       0.3206      1.00000
+     11       5.1409      0.00000
+     12       5.4867      0.00000
+     13       5.7587      0.00000
+     14       6.1641      0.00000
+     15       9.3792      0.00000
+
+ k-point   4 :       0.2500    0.2500    0.0000
+  band No.  band energies     occupation 
+      1     -73.5050      1.00000
+      2     -73.5040      1.00000
+      3     -40.2776      1.00000
+      4     -40.2756      1.00000
+      5     -40.2682      1.00000
+      6     -40.2634      1.00000
+      7     -40.2542      1.00000
+      8     -40.2431      1.00000
+      9      -0.8640      1.00000
+     10       3.4547      0.00000
+     11       3.7573      0.00000
+     12       4.1650      0.00000
+     13       5.4064      0.00000
+     14       8.4745      0.00000
+     15       9.0616      0.00000
+
+ k-point   5 :       0.0000    0.0000    0.2500
+  band No.  band energies     occupation 
+      1     -73.5075      1.00000
+      2     -73.5054      1.00000
+      3     -40.2636      1.00000
+      4     -40.2576      1.00000
+      5     -40.2576      1.00000
+      6     -40.2541      1.00000
+      7     -40.2540      1.00000
+      8     -40.2398      1.00000
+      9      -4.1573      1.00000
+     10      -1.3853      1.00000
+     11       3.9792      0.00000
+     12      11.5129      0.00000
+     13      13.7093      0.00000
+     14      13.7100      0.00000
+     15      13.8062      0.00000
+
+ k-point   6 :       0.2500    0.0000    0.2500
+  band No.  band energies     occupation 
+      1     -73.5062      1.00000
+      2     -73.5046      1.00000
+      3     -40.2715      1.00000
+      4     -40.2673      1.00000
+      5     -40.2612      1.00000
+      6     -40.2573      1.00000
+      7     -40.2566      1.00000
+      8     -40.2405      1.00000
+      9      -2.9293      1.00000
+     10      -0.1981      1.00000
+     11       4.9996      0.00000
+     12       6.6642      0.00000
+     13       8.9605      0.00000
+     14      10.7040      0.00000
+     15      11.4599      0.00000
+
+ k-point   7 :       0.5000    0.0000    0.2500
+  band No.  band energies     occupation 
+      1     -73.5049      1.00000
+      2     -73.5040      1.00000
+      3     -40.2835      1.00000
+      4     -40.2798      1.00000
+      5     -40.2647      1.00000
+      6     -40.2592      1.00000
+      7     -40.2512      1.00000
+      8     -40.2436      1.00000
+      9       0.6240      1.00000
+     10       0.6498      1.00000
+     11       3.3502      0.00000
+     12       3.3895      0.00000
+     13       8.3081      0.00000
+     14       8.4836      0.00000
+     15       9.6729      0.00000
+
+ k-point   8 :       0.2500    0.2500    0.2500
+  band No.  band energies     occupation 
+      1     -73.5048      1.00000
+      2     -73.5042      1.00000
+      3     -40.2776      1.00000
+      4     -40.2770      1.00000
+      5     -40.2686      1.00000
+      6     -40.2647      1.00000
+      7     -40.2508      1.00000
+      8     -40.2433      1.00000
+      9      -0.5267      1.00000
+     10       2.0696      0.92362
+     11       4.0635      0.00000
+     12       4.2743      0.00000
+     13       6.5613      0.00000
+     14       6.9798      0.00000
+     15       8.0585      0.00000
+
+ k-point   9 :       0.0000    0.0000    0.5000
+  band No.  band energies     occupation 
+      1     -73.5065      1.00000
+      2     -73.5065      1.00000
+      3     -40.2558      1.00000
+      4     -40.2558      1.00000
+      5     -40.2558      1.00000
+      6     -40.2558      1.00000
+      7     -40.2518      1.00000
+      8     -40.2518      1.00000
+      9      -3.1072      1.00000
+     10      -3.1072      1.00000
+     11       7.5194      0.00000
+     12       7.5194      0.00000
+     13      14.1880      0.00000
+     14      14.1880      0.00000
+     15      14.1880      0.00000
+
+ k-point  10 :       0.2500    0.0000    0.5000
+  band No.  band energies     occupation 
+      1     -73.5054      1.00000
+      2     -73.5054      1.00000
+      3     -40.2702      1.00000
+      4     -40.2702      1.00000
+      5     -40.2589      1.00000
+      6     -40.2589      1.00000
+      7     -40.2481      1.00000
+      8     -40.2481      1.00000
+      9      -1.8942      1.00000
+     10      -1.8942      1.00000
+     11       7.2812      0.00000
+     12       7.2812      0.00000
+     13       8.8006      0.00000
+     14       8.8006      0.00000
+     15      11.5906      0.00000
+
+ k-point  11 :       0.5000    0.0000    0.5000
+  band No.  band energies     occupation 
+      1     -73.5045      1.00000
+      2     -73.5045      1.00000
+      3     -40.2828      1.00000
+      4     -40.2828      1.00000
+      5     -40.2620      1.00000
+      6     -40.2620      1.00000
+      7     -40.2463      1.00000
+      8     -40.2463      1.00000
+      9       1.3514      1.00000
+     10       1.3514      1.00000
+     11       2.0186      0.98427
+     12       2.0186      0.98427
+     13      10.5150      0.00000
+     14      10.5166      0.00000
+     15      10.5565      0.00000
+
+ k-point  12 :       0.2500    0.2500    0.5000
+  band No.  band energies     occupation 
+      1     -73.5044      1.00000
+      2     -73.5044      1.00000
+      3     -40.2780      1.00000
+      4     -40.2780      1.00000
+      5     -40.2673      1.00000
+      6     -40.2673      1.00000
+      7     -40.2457      1.00000
+      8     -40.2457      1.00000
+      9       0.4725      1.00000
+     10       0.4725      1.00000
+     11       4.7707      0.00000
+     12       4.7707      0.00000
+     13       5.6535      0.00000
+     14       5.6535      0.00000
+     15      11.2475      0.00000
+
+ spin component 2
+
+ k-point   1 :       0.0000    0.0000    0.0000
+  band No.  band energies     occupation 
+      1     -73.5082      1.00000
+      2     -73.5049      1.00000
+      3     -40.2685      1.00000
+      4     -40.2584      1.00000
+      5     -40.2584      1.00000
+      6     -40.2533      1.00000
+      7     -40.2533      1.00000
+      8     -40.2349      1.00000
+      9      -4.5102      1.00000
+     10       0.7768      1.00000
+     11       1.2090      1.00000
+     12      13.4410      0.00000
+     13      13.4410      0.00000
+     14      13.5797      0.00000
+     15      13.5797      0.00000
+
+ k-point   2 :       0.2500    0.0000    0.0000
+  band No.  band energies     occupation 
+      1     -73.5066      1.00000
+      2     -73.5044      1.00000
+      3     -40.2705      1.00000
+      4     -40.2657      1.00000
+      5     -40.2627      1.00000
+      6     -40.2622      1.00000
+      7     -40.2556      1.00000
+      8     -40.2377      1.00000
+      9      -3.2771      1.00000
+     10       1.9041      0.99992
+     11       2.3723      0.00218
+     12       6.2862      0.00000
+     13      10.4096      0.00000
+     14      10.4955      0.00000
+     15      11.0125      0.00000
+
+ k-point   3 :       0.5000    0.0000    0.0000
+  band No.  band energies     occupation 
+      1     -73.5051      1.00000
+      2     -73.5039      1.00000
+      3     -40.2829      1.00000
+      4     -40.2779      1.00000
+      5     -40.2659      1.00000
+      6     -40.2580      1.00000
+      7     -40.2541      1.00000
+      8     -40.2431      1.00000
+      9       0.3056      1.00000
+     10       0.3208      1.00000
+     11       5.1416      0.00000
+     12       5.4871      0.00000
+     13       5.7584      0.00000
+     14       6.1637      0.00000
+     15       9.3794      0.00000
+
+ k-point   4 :       0.2500    0.2500    0.0000
+  band No.  band energies     occupation 
+      1     -73.5051      1.00000
+      2     -73.5041      1.00000
+      3     -40.2776      1.00000
+      4     -40.2756      1.00000
+      5     -40.2682      1.00000
+      6     -40.2634      1.00000
+      7     -40.2542      1.00000
+      8     -40.2431      1.00000
+      9      -0.8639      1.00000
+     10       3.4546      0.00000
+     11       3.7573      0.00000
+     12       4.1656      0.00000
+     13       5.4062      0.00000
+     14       8.4752      0.00000
+     15       9.0620      0.00000
+
+ k-point   5 :       0.0000    0.0000    0.2500
+  band No.  band energies     occupation 
+      1     -73.5076      1.00000
+      2     -73.5054      1.00000
+      3     -40.2636      1.00000
+      4     -40.2576      1.00000
+      5     -40.2576      1.00000
+      6     -40.2541      1.00000
+      7     -40.2540      1.00000
+      8     -40.2398      1.00000
+      9      -4.1573      1.00000
+     10      -1.3852      1.00000
+     11       3.9793      0.00000
+     12      11.5131      0.00000
+     13      13.7094      0.00000
+     14      13.7094      0.00000
+     15      13.8064      0.00000
+
+ k-point   6 :       0.2500    0.0000    0.2500
+  band No.  band energies     occupation 
+      1     -73.5063      1.00000
+      2     -73.5047      1.00000
+      3     -40.2715      1.00000
+      4     -40.2673      1.00000
+      5     -40.2612      1.00000
+      6     -40.2573      1.00000
+      7     -40.2566      1.00000
+      8     -40.2405      1.00000
+      9      -2.9292      1.00000
+     10      -0.1980      1.00000
+     11       4.9997      0.00000
+     12       6.6643      0.00000
+     13       8.9606      0.00000
+     14      10.7042      0.00000
+     15      11.4600      0.00000
+
+ k-point   7 :       0.5000    0.0000    0.2500
+  band No.  band energies     occupation 
+      1     -73.5049      1.00000
+      2     -73.5041      1.00000
+      3     -40.2835      1.00000
+      4     -40.2798      1.00000
+      5     -40.2648      1.00000
+      6     -40.2592      1.00000
+      7     -40.2512      1.00000
+      8     -40.2436      1.00000
+      9       0.6241      1.00000
+     10       0.6500      1.00000
+     11       3.3503      0.00000
+     12       3.3898      0.00000
+     13       8.3081      0.00000
+     14       8.4837      0.00000
+     15       9.6731      0.00000
+
+ k-point   8 :       0.2500    0.2500    0.2500
+  band No.  band energies     occupation 
+      1     -73.5049      1.00000
+      2     -73.5042      1.00000
+      3     -40.2776      1.00000
+      4     -40.2771      1.00000
+      5     -40.2686      1.00000
+      6     -40.2647      1.00000
+      7     -40.2508      1.00000
+      8     -40.2433      1.00000
+      9      -0.5266      1.00000
+     10       2.0697      0.92341
+     11       4.0635      0.00000
+     12       4.2745      0.00000
+     13       6.5615      0.00000
+     14       6.9802      0.00000
+     15       8.0584      0.00000
+
+ k-point   9 :       0.0000    0.0000    0.5000
+  band No.  band energies     occupation 
+      1     -73.5066      1.00000
+      2     -73.5066      1.00000
+      3     -40.2558      1.00000
+      4     -40.2558      1.00000
+      5     -40.2558      1.00000
+      6     -40.2558      1.00000
+      7     -40.2518      1.00000
+      8     -40.2518      1.00000
+      9      -3.1072      1.00000
+     10      -3.1072      1.00000
+     11       7.5195      0.00000
+     12       7.5195      0.00000
+     13      14.1881      0.00000
+     14      14.1881      0.00000
+     15      14.1881      0.00000
+
+ k-point  10 :       0.2500    0.0000    0.5000
+  band No.  band energies     occupation 
+      1     -73.5055      1.00000
+      2     -73.5055      1.00000
+      3     -40.2702      1.00000
+      4     -40.2702      1.00000
+      5     -40.2589      1.00000
+      6     -40.2589      1.00000
+      7     -40.2481      1.00000
+      8     -40.2481      1.00000
+      9      -1.8941      1.00000
+     10      -1.8941      1.00000
+     11       7.2814      0.00000
+     12       7.2814      0.00000
+     13       8.8006      0.00000
+     14       8.8006      0.00000
+     15      11.5908      0.00000
+
+ k-point  11 :       0.5000    0.0000    0.5000
+  band No.  band energies     occupation 
+      1     -73.5046      1.00000
+      2     -73.5046      1.00000
+      3     -40.2828      1.00000
+      4     -40.2828      1.00000
+      5     -40.2620      1.00000
+      6     -40.2620      1.00000
+      7     -40.2462      1.00000
+      8     -40.2462      1.00000
+      9       1.3515      1.00000
+     10       1.3515      1.00000
+     11       2.0187      0.98419
+     12       2.0187      0.98419
+     13      10.5151      0.00000
+     14      10.5189      0.00000
+     15      10.5568      0.00000
+
+ k-point  12 :       0.2500    0.2500    0.5000
+  band No.  band energies     occupation 
+      1     -73.5045      1.00000
+      2     -73.5045      1.00000
+      3     -40.2780      1.00000
+      4     -40.2780      1.00000
+      5     -40.2673      1.00000
+      6     -40.2673      1.00000
+      7     -40.2456      1.00000
+      8     -40.2456      1.00000
+      9       0.4726      1.00000
+     10       0.4726      1.00000
+     11       4.7708      0.00000
+     12       4.7708      0.00000
+     13       5.6538      0.00000
+     14       5.6538      0.00000
+     15      11.2475      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
+-79.874  21.284   0.000   0.000   0.000   0.000   0.000   0.000
+ 21.284 -24.546   0.000   0.000   0.000   0.000   0.000   0.000
+  0.000   0.000 -54.257   0.000   0.000  10.237   0.000   0.000
+  0.000   0.000   0.000 -54.249   0.000   0.000  10.232   0.000
+  0.000   0.000   0.000   0.000 -54.257   0.000   0.000  10.237
+  0.000   0.000  10.237   0.000   0.000   6.908   0.000   0.000
+  0.000   0.000   0.000  10.232   0.000   0.000   6.909   0.000
+  0.000   0.000   0.000   0.000  10.237   0.000   0.000   6.908
+  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
+  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
+  0.000   0.001   0.000   0.000   0.000   0.000   0.000   0.000
+  0.000   0.000   0.000   0.000   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
+-79.874  21.284   0.000   0.000   0.000   0.000   0.000   0.000
+ 21.284 -24.546   0.000   0.000   0.000   0.000   0.000   0.000
+  0.000   0.000 -54.257   0.000   0.000  10.237   0.000   0.000
+  0.000   0.000   0.000 -54.249   0.000   0.000  10.232   0.000
+  0.000   0.000   0.000   0.000 -54.257   0.000   0.000  10.237
+  0.000   0.000  10.237   0.000   0.000   6.908   0.000   0.000
+  0.000   0.000   0.000  10.232   0.000   0.000   6.909   0.000
+  0.000   0.000   0.000   0.000  10.237   0.000   0.000   6.908
+  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
+  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
+  0.000   0.001   0.000   0.000   0.000   0.000   0.000   0.000
+  0.000   0.000   0.000   0.000   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  -0.006   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001   0.000   0.000
+ -0.006   1.132   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.003   0.000   0.000
+  0.000   0.000   2.001   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  -0.003   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  -0.002   0.000   0.000   0.000   0.000   0.000
+  0.000   0.000  -0.002   0.000   0.000   0.028   0.000   0.000   0.000   0.000   0.000   0.000  -0.001
+  0.000   0.000   0.000  -0.003   0.000   0.000   0.033   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   0.028  -0.001   0.000   0.000   0.000   0.000
+  0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001   0.002   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   0.002   0.000   0.000   0.000
+ -0.001   0.003   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.000   0.000
+  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  -0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.002
+ 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    1.24: real time    1.15
+    FORLOC:  cpu time    0.01: real time    0.01
+    FORNL :  cpu time   13.94: real time    3.56
+    STRESS:  cpu time   45.57: real time   11.73
+    FORHAR:  cpu time    0.05: real time    0.05
+    MIXING:  cpu time    0.01: real time    0.01
+
+  FORCE on cell =-STRESS in cart. coord.  units (eV):
+  Direction    XX          YY          ZZ          XY          YZ          ZX
+  --------------------------------------------------------------------------------------
+  Alpha Z    63.76824    63.76824    63.76824
+  Ewald    -490.81654  -490.81653  -486.13235     0.00000     0.00000     0.00000
+  Hartree   401.98031   401.98031   408.16207     0.00000     0.00000     0.00000
+  E(xc)    -138.27632  -138.27636  -138.25922    -0.00004     0.00000     0.00000
+  Local      27.68730    27.68727    15.52434    -0.00001     0.00000     0.00000
+  n-local  -342.25203  -342.75330  -342.37178     3.08608    -0.40888    -0.41340
+  augment    40.34233    40.34234    40.51588    -0.00001     0.00000     0.00000
+  Kinetic   438.35811   437.24090   438.81763     6.21683    -1.36565    -1.16745
+  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
+  -------------------------------------------------------------------------------------
+  Total      -0.01785    -0.01785     0.02481     0.00000     0.00000     0.00000
+  in kB      -0.62870    -0.62870     0.87376     0.00000     0.00000     0.00000
+  external pressure =       -0.13 kB  Pullay stress =        0.00 kB
+
+
+ VOLUME and BASIS-vectors are now :
+ -----------------------------------------------------------------------------
+  energy-cutoff  :      900.00
+  volume of cell :       45.50
+      direct lattice vectors                 reciprocal lattice vectors
+     3.186856173  0.000000000  0.000000000     0.313788871  0.181166089  0.000000000
+    -1.593428086  2.759898404  0.000000000     0.000000000  0.362332178  0.000000000
+     0.000000000  0.000000000  5.172859702     0.000000000  0.000000000  0.193316668
+
+  length of vectors
+     3.186856173  3.186856173  5.172859702     0.362332178  0.362332178  0.193316668
+
+
+ FORCES acting on ions
+    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
+ -----------------------------------------------------------------------------------------------
+   0.494E-05 -.151E-03 0.107E-10   -.173E-05 -.210E-05 -.181E-13   -.139E-16 0.260E-17 0.000E+00   0.993E-08 0.216E-07 -.191E-12
+   0.254E-03 0.151E-03 -.189E-10   0.173E-05 0.210E-05 0.181E-13   0.104E-16 -.260E-17 0.000E+00   -.326E-07 -.216E-07 0.413E-12
+ -----------------------------------------------------------------------------------------------
+   0.259E-03 -.104E-10 -.816E-11   -.563E-14 -.101E-13 0.000E+00   -.347E-17 0.000E+00 0.000E+00   -.227E-07 -.307E-11 0.222E-12
+ 
+ 
+ POSITION                                       TOTAL-FORCE (eV/Angst)
+ -----------------------------------------------------------------------------------
+      0.00000      1.83993      1.29321         0.000000      0.000000      0.000000
+      1.59343      0.91997      3.87964         0.000000      0.000000      0.000000
+ -----------------------------------------------------------------------------------
+    total drift:                                0.000259      0.000000      0.000000
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
+  ---------------------------------------------------
+  free  energy   TOTEN  =        -3.152733 eV
+
+  energy  without entropy=       -3.148305  energy(sigma->0) =       -3.150519
+ 
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+    POTLOK:  cpu time    0.62: real time    0.62
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+  
+ reached required accuracy - stopping structural energy minimisation
+ writing wavefunctions
+     LOOP+:  cpu time  708.72: real time  196.58
+    4ORBIT:  cpu time    0.00: real time    0.00
+
+ total amount of memory used by VASP on root node    69870. kBytes
+========================================================================
+
+   base      :      30000. kBytes
+   nonlr-proj:        957. kBytes
+   fftplans  :       6220. kBytes
+   grid      :      16326. kBytes
+   one-center:         32. kBytes
+   wavefun   :      16335. kBytes
+ 
+  
+  
+ General timing and accounting informations for this job:
+ ========================================================
+  
+                  Total CPU time used (sec):      714.349
+                            User time (sec):      684.383
+                          System time (sec):       29.966
+                         Elapsed time (sec):      198.856
+  
+                   Maximum memory used (kb):      106268.
+                   Average memory used (kb):           0.
+  
+                          Minor page faults:      3604727
+                          Major page faults:            0
+                 Voluntary context switches:         4503