vasputils 0.0.11 → 0.0.12

data/test/conditionanalyzer/01/02-KPOINTS/4x4x4/try05/OUTCAR

@@ -0,0 +1,1644 @@
+ vasp.5.2.12 11Nov11 complex                                                    
+  
+ executed on             LinuxIFC date 2012.10.03  20:50:02
+ 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       =     3.0895421360
+ C/A-ratio  =     1.6278494833
+  
+  Lattice vectors:
+  
+ A1 = (   3.0895421361,   0.0000000000,   0.0000000000)
+ A2 = (  -1.5447710680,   2.6756219758,   0.0000000000)
+ A3 = (   0.0000000000,   0.0000000000,   5.0293095697)
+ 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
+  0.080918  0.046718  0.000000      6.000000
+  0.161836  0.093436  0.000000      3.000000
+  0.080918  0.140154  0.000000      6.000000
+  0.000000  0.000000  0.049709      2.000000
+  0.080918  0.046718  0.049709     12.000000
+  0.161836  0.093436  0.049709      6.000000
+  0.080918  0.140154  0.049709     12.000000
+  0.000000  0.000000  0.099417      1.000000
+  0.080918  0.046718  0.099417      6.000000
+  0.161836  0.093436  0.099417      3.000000
+  0.080918  0.140154  0.099417      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 =  23040
+   max r-space proj   IRMAX =   2495   max aug-charges    IRDMAX=   5183
+   dimension x,y,z NGX =    24 NGY =   24 NGZ =   40
+   dimension x,y,z NGXF=    42 NGYF=   42 NGZF=   70
+   support grid    NGXF=    42 NGYF=   42 NGZF=   70
+   ions per type =               2
+ NGX,Y,Z   is equivalent  to a cutoff of  12.91, 12.91, 13.22 a.u.
+ NGXF,Y,Z  is equivalent  to a cutoff of  22.60, 22.60, 23.14 a.u.
+
+
+ I would recommend the setting:
+   dimension x,y,z NGX =    23 NGY =   23 NGZ =   37
+ 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.   5.63  5.63  9.17*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=  -0.218E-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.               =      20.79       140.28
+  Fermi-wavevector in a.u.,A,eV,Ry     =   1.282751  2.424048 22.387714  1.645451
+  Thomas-Fermi vector in A             =   2.415044
+ 
+ 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 :       41.57
+      direct lattice vectors                 reciprocal lattice vectors
+     3.089542136  0.000000000  0.000000000     0.323672556  0.186872437  0.000000000
+    -1.544771068  2.675621976  0.000000000     0.000000000  0.373744875  0.000000000
+     0.000000000  0.000000000  5.029309570     0.000000000  0.000000000  0.198834450
+
+  length of vectors
+     3.089542136  3.089542136  5.029309570     0.373744875  0.373744875  0.198834450
+
+
+ 
+ k-points in units of 2pi/SCALE and weight: Automatic mesh                          
+   0.00000000  0.00000000  0.00000000       0.016
+   0.08091814  0.04671811  0.00000000       0.094
+   0.16183628  0.09343622  0.00000000       0.047
+   0.08091814  0.14015433  0.00000000       0.094
+   0.00000000  0.00000000  0.04970861       0.031
+   0.08091814  0.04671811  0.04970861       0.188
+   0.16183628  0.09343622  0.04970861       0.094
+   0.08091814  0.14015433  0.04970861       0.188
+   0.00000000  0.00000000  0.09941722       0.016
+   0.08091814  0.04671811  0.09941722       0.094
+   0.16183628  0.09343622  0.09941722       0.047
+   0.08091814  0.14015433  0.09941722       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  1.78374804  1.25732739
+   1.54477098  0.89187394  3.77198218
+ 
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+ k-point  1 :  0.00000.00000.0000  plane waves:    1087
+ k-point  2 :  0.25000.00000.0000  plane waves:    1058
+ k-point  3 :  0.50000.00000.0000  plane waves:    1052
+ k-point  4 :  0.25000.25000.0000  plane waves:    1042
+ k-point  5 :  0.00000.00000.2500  plane waves:    1044
+ k-point  6 :  0.25000.00000.2500  plane waves:    1057
+ k-point  7 :  0.50000.00000.2500  plane waves:    1062
+ k-point  8 :  0.25000.25000.2500  plane waves:    1049
+ k-point  9 :  0.00000.00000.5000  plane waves:    1050
+ k-point 10 :  0.25000.00000.5000  plane waves:    1064
+ k-point 11 :  0.50000.00000.5000  plane waves:    1052
+ k-point 12 :  0.25000.25000.5000  plane waves:    1050
+
+ maximum and minimum number of plane-waves per node :      1087     1042
+
+ maximum number of plane-waves:      1087
+ maximum index in each direction: 
+   IXMAX=    5   IYMAX=    5   IZMAX=    9
+   IXMIN=   -6   IYMIN=   -5   IZMIN=   -9
+
+ NGX is ok and might be reduce to  24
+ NGY is ok and might be reduce to  22
+ NGZ is ok and might be reduce to  38
+
+ 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    52462. kBytes
+========================================================================
+
+   base      :      30000. kBytes
+   nonlr-proj:        623. kBytes
+   fftplans  :       4448. kBytes
+   grid      :      10949. kBytes
+   one-center:         32. kBytes
+   wavefun   :       6410. kBytes
+ 
+ Broyden mixing: mesh for mixing (old mesh)
+   NGX = 11   NGY = 11   NGZ = 19
+  (NGX  = 42   NGY  = 42   NGZ  = 70)
+  gives a total of   2299 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         2363
+ Maximum index for augmentation-charges         4868 (set IRDMAX)
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+ First call to EWALD:  gamma=   0.512
+ 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    0.32: real time    0.32
+    SETDIJ:  cpu time    0.02: real time    0.02
+     EDDAV:  cpu time   16.13: real time    4.10
+       DOS:  cpu time    0.01: real time    0.00
+    --------------------------------------------
+      LOOP:  cpu time   16.49: real time    4.45
+
+ eigenvalue-minimisations  :   888
+ total energy-change (2. order) : 0.1868488E+03  (-0.1493855E+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 =        69.78522393
+  Ewald energy   TEWEN  =     -1512.55616236
+  -1/2 Hartree   DENC   =     -1211.04835490
+  -exchange  EXHF       =         0.00000000
+  -V(xc)+E(xc)   XCENC  =       131.60619977
+  PAW double counting   =      2379.29824340    -2557.18617214
+  entropy T*S    EENTRO =        -0.00260151
+  eigenvalues    EBANDS =      -569.71740589
+  atomic energy  EATOM  =      3456.66979631
+  ---------------------------------------------------
+  free energy    TOTEN  =       186.84876660 eV
+
+  energy without entropy =      186.85136811  energy(sigma->0) =      186.85006735
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration    1(   2)  ---------------------------------------
+
+
+     EDDAV:  cpu time   15.73: real time    3.99
+       DOS:  cpu time    0.00: real time    0.00
+    --------------------------------------------
+      LOOP:  cpu time   15.75: real time    4.00
+
+ eigenvalue-minimisations  :   860
+ total energy-change (2. order) :-0.1648228E+03  (-0.1627989E+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 =        69.78522393
+  Ewald energy   TEWEN  =     -1512.55616236
+  -1/2 Hartree   DENC   =     -1211.04835490
+  -exchange  EXHF       =         0.00000000
+  -V(xc)+E(xc)   XCENC  =       131.60619977
+  PAW double counting   =      2379.29824340    -2557.18617214
+  entropy T*S    EENTRO =        -0.00648965
+  eigenvalues    EBANDS =      -734.53634971
+  atomic energy  EATOM  =      3456.66979631
+  ---------------------------------------------------
+  free energy    TOTEN  =        22.02593465 eV
+
+  energy without entropy =       22.03242430  energy(sigma->0) =       22.02917947
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration    1(   3)  ---------------------------------------
+
+
+     EDDAV:  cpu time   23.60: real time    5.98
+       DOS:  cpu time    0.01: real time    0.00
+    --------------------------------------------
+      LOOP:  cpu time   23.63: real time    5.99
+
+ eigenvalue-minimisations  :  1405
+ total energy-change (2. order) :-0.2358427E+02  (-0.2334799E+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 =        69.78522393
+  Ewald energy   TEWEN  =     -1512.55616236
+  -1/2 Hartree   DENC   =     -1211.04835490
+  -exchange  EXHF       =         0.00000000
+  -V(xc)+E(xc)   XCENC  =       131.60619977
+  PAW double counting   =      2379.29824340    -2557.18617214
+  entropy T*S    EENTRO =        -0.00865603
+  eigenvalues    EBANDS =      -758.11845055
+  atomic energy  EATOM  =      3456.66979631
+  ---------------------------------------------------
+  free energy    TOTEN  =        -1.55833258 eV
+
+  energy without entropy =       -1.54967655  energy(sigma->0) =       -1.55400457
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration    1(   4)  ---------------------------------------
+
+
+     EDDAV:  cpu time   14.15: real time    3.59
+       DOS:  cpu time    0.00: real time    0.00
+    --------------------------------------------
+      LOOP:  cpu time   14.17: real time    3.59
+
+ eigenvalue-minimisations  :   748
+ total energy-change (2. order) :-0.8115062E+00  (-0.8112654E+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 =        69.78522393
+  Ewald energy   TEWEN  =     -1512.55616236
+  -1/2 Hartree   DENC   =     -1211.04835490
+  -exchange  EXHF       =         0.00000000
+  -V(xc)+E(xc)   XCENC  =       131.60619977
+  PAW double counting   =      2379.29824340    -2557.18617214
+  entropy T*S    EENTRO =        -0.00931792
+  eigenvalues    EBANDS =      -758.92929485
+  atomic energy  EATOM  =      3456.66979631
+  ---------------------------------------------------
+  free energy    TOTEN  =        -2.36983877 eV
+
+  energy without entropy =       -2.36052085  energy(sigma->0) =       -2.36517981
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration    1(   5)  ---------------------------------------
+
+
+     EDDAV:  cpu time   19.87: real time    5.04
+       DOS:  cpu time    0.01: real time    0.00
+    CHARGE:  cpu time    0.67: real time    0.27
+    MIXING:  cpu time    0.00: real time    0.00
+    --------------------------------------------
+      LOOP:  cpu time   20.57: real time    5.33
+
+ eigenvalue-minimisations  :  1150
+ total energy-change (2. order) :-0.1769093E-01  (-0.1769080E-01)
+ number of electron      19.9999936 magnetization       0.1848343
+ augmentation part        7.2097410 magnetization       0.0107253
+
+ Broyden mixing:
+  rms(total) = 0.14354E+01    rms(broyden)= 0.14336E+01
+  rms(prec ) = 0.14666E+01
+  weight for this iteration     100.00
+
+ Free energy of the ion-electron system (eV)
+  ---------------------------------------------------
+  alpha Z        PSCENC =        69.78522393
+  Ewald energy   TEWEN  =     -1512.55616236
+  -1/2 Hartree   DENC   =     -1211.04835490
+  -exchange  EXHF       =         0.00000000
+  -V(xc)+E(xc)   XCENC  =       131.60619977
+  PAW double counting   =      2379.29824340    -2557.18617214
+  entropy T*S    EENTRO =        -0.00932480
+  eigenvalues    EBANDS =      -758.94697891
+  atomic energy  EATOM  =      3456.66979631
+  ---------------------------------------------------
+  free energy    TOTEN  =        -2.38752970 eV
+
+  energy without entropy =       -2.37820490  energy(sigma->0) =       -2.38286730
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration    1(   6)  ---------------------------------------
+
+
+    POTLOK:  cpu time    0.32: real time    0.31
+    SETDIJ:  cpu time    0.02: real time    0.03
+     EDDAV:  cpu time   17.28: real time    4.39
+       DOS:  cpu time    0.00: real time    0.00
+    CHARGE:  cpu time    0.63: real time    0.27
+    MIXING:  cpu time    0.00: real time    0.01
+    --------------------------------------------
+      LOOP:  cpu time   18.27: real time    5.01
+
+ eigenvalue-minimisations  :   972
+ total energy-change (2. order) :-0.5235461E+00  (-0.4122684E-01)
+ number of electron      19.9999937 magnetization       0.1912416
+ augmentation part        7.1988067 magnetization      -0.0422110
+
+ Broyden mixing:
+  rms(total) = 0.63391E+00    rms(broyden)= 0.63378E+00
+  rms(prec ) = 0.65922E+00
+  weight for this iteration     100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+  average eigenvalue GAMMA=   0.7003
+  0.7003
+
+ Free energy of the ion-electron system (eV)
+  ---------------------------------------------------
+  alpha Z        PSCENC =        69.78522393
+  Ewald energy   TEWEN  =     -1512.55616236
+  -1/2 Hartree   DENC   =     -1200.20930164
+  -exchange  EXHF       =         0.00000000
+  -V(xc)+E(xc)   XCENC  =       130.99059034
+  PAW double counting   =      2321.04317559    -2506.03830906
+  entropy T*S    EENTRO =        -0.00891446
+  eigenvalues    EBANDS =      -762.58717444
+  atomic energy  EATOM  =      3456.66979631
+  ---------------------------------------------------
+  free energy    TOTEN  =        -2.91107581 eV
+
+  energy without entropy =       -2.90216135  energy(sigma->0) =       -2.90661858
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration    1(   7)  ---------------------------------------
+
+
+    POTLOK:  cpu time    0.31: real time    0.31
+    SETDIJ:  cpu time    0.03: real time    0.03
+     EDDAV:  cpu time   13.66: real time    3.48
+       DOS:  cpu time    0.00: real time    0.00
+    CHARGE:  cpu time    0.32: real time    0.27
+    MIXING:  cpu time    0.00: real time    0.01
+    --------------------------------------------
+      LOOP:  cpu time   14.33: real time    4.10
+
+ eigenvalue-minimisations  :   720
+ total energy-change (2. order) :-0.1940981E+00  (-0.8571769E-02)
+ number of electron      19.9999936 magnetization      -0.0819409
+ augmentation part        7.2035241 magnetization      -0.1119800
+
+ Broyden mixing:
+  rms(total) = 0.16300E+00    rms(broyden)= 0.16286E+00
+  rms(prec ) = 0.21229E+00
+  weight for this iteration     100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+  average eigenvalue GAMMA=   0.9968
+  1.3140  0.6796
+
+ Free energy of the ion-electron system (eV)
+  ---------------------------------------------------
+  alpha Z        PSCENC =        69.78522393
+  Ewald energy   TEWEN  =     -1512.55616236
+  -1/2 Hartree   DENC   =     -1195.66575355
+  -exchange  EXHF       =         0.00000000
+  -V(xc)+E(xc)   XCENC  =       130.72002182
+  PAW double counting   =      2297.34020220    -2485.38534612
+  entropy T*S    EENTRO =        -0.00487345
+  eigenvalues    EBANDS =      -764.00828272
+  atomic energy  EATOM  =      3456.66979631
+  ---------------------------------------------------
+  free energy    TOTEN  =        -3.10517394 eV
+
+  energy without entropy =       -3.10030049  energy(sigma->0) =       -3.10273721
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration    1(   8)  ---------------------------------------
+
+
+    POTLOK:  cpu time    0.31: real time    0.31
+    SETDIJ:  cpu time    0.03: real time    0.03
+     EDDAV:  cpu time   15.04: real time    3.83
+       DOS:  cpu time    0.01: real time    0.00
+    CHARGE:  cpu time    0.76: real time    0.27
+    MIXING:  cpu time    0.01: real time    0.01
+    --------------------------------------------
+      LOOP:  cpu time   16.16: real time    4.45
+
+ eigenvalue-minimisations  :   817
+ total energy-change (2. order) : 0.4837656E-02  (-0.4089703E-02)
+ number of electron      19.9999936 magnetization      -0.0794581
+ augmentation part        7.1988461 magnetization      -0.0399133
+
+ Broyden mixing:
+  rms(total) = 0.69484E-01    rms(broyden)= 0.69471E-01
+  rms(prec ) = 0.77282E-01
+  weight for this iteration     100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+  average eigenvalue GAMMA=   1.1125
+  1.9938  0.7249  0.6188
+
+ Free energy of the ion-electron system (eV)
+  ---------------------------------------------------
+  alpha Z        PSCENC =        69.78522393
+  Ewald energy   TEWEN  =     -1512.55616236
+  -1/2 Hartree   DENC   =     -1186.64983061
+  -exchange  EXHF       =         0.00000000
+  -V(xc)+E(xc)   XCENC  =       130.39212905
+  PAW double counting   =      2251.66491320    -2445.67877656
+  entropy T*S    EENTRO =        -0.00417011
+  eigenvalues    EBANDS =      -766.72345913
+  atomic energy  EATOM  =      3456.66979631
+  ---------------------------------------------------
+  free energy    TOTEN  =        -3.10033628 eV
+
+  energy without entropy =       -3.09616617  energy(sigma->0) =       -3.09825123
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration    1(   9)  ---------------------------------------
+
+
+    POTLOK:  cpu time    0.31: real time    0.31
+    SETDIJ:  cpu time    0.02: real time    0.03
+     EDDAV:  cpu time   16.16: real time    4.10
+       DOS:  cpu time    0.00: real time    0.00
+    CHARGE:  cpu time    0.39: real time    0.27
+    MIXING:  cpu time    0.00: real time    0.01
+    --------------------------------------------
+      LOOP:  cpu time   16.89: real time    4.73
+
+ eigenvalue-minimisations  :   893
+ total energy-change (2. order) :-0.1156877E-01  (-0.5107750E-03)
+ number of electron      19.9999937 magnetization      -0.0146443
+ augmentation part        7.1951360 magnetization       0.0059743
+
+ Broyden mixing:
+  rms(total) = 0.14446E-01    rms(broyden)= 0.14405E-01
+  rms(prec ) = 0.17966E-01
+  weight for this iteration     100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+  average eigenvalue GAMMA=   1.1771
+  2.2769  1.0695  0.6624  0.6997
+
+ Free energy of the ion-electron system (eV)
+  ---------------------------------------------------
+  alpha Z        PSCENC =        69.78522393
+  Ewald energy   TEWEN  =     -1512.55616236
+  -1/2 Hartree   DENC   =     -1184.51397466
+  -exchange  EXHF       =         0.00000000
+  -V(xc)+E(xc)   XCENC  =       130.31932704
+  PAW double counting   =      2242.11263204    -2437.47999426
+  entropy T*S    EENTRO =        -0.00416885
+  eigenvalues    EBANDS =      -767.44458423
+  atomic energy  EATOM  =      3456.66979631
+  ---------------------------------------------------
+  free energy    TOTEN  =        -3.11190505 eV
+
+  energy without entropy =       -3.10773619  energy(sigma->0) =       -3.10982062
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration    1(  10)  ---------------------------------------
+
+
+    POTLOK:  cpu time    0.31: real time    0.31
+    SETDIJ:  cpu time    0.03: real time    0.03
+     EDDAV:  cpu time   15.06: real time    3.81
+       DOS:  cpu time    0.01: real time    0.00
+    CHARGE:  cpu time    0.29: real time    0.27
+    MIXING:  cpu time    0.01: real time    0.01
+    --------------------------------------------
+      LOOP:  cpu time   15.70: real time    4.43
+
+ eigenvalue-minimisations  :   811
+ total energy-change (2. order) :-0.1008464E-02  (-0.2233520E-03)
+ number of electron      19.9999937 magnetization       0.0059356
+ augmentation part        7.1939278 magnetization       0.0101397
+
+ Broyden mixing:
+  rms(total) = 0.40834E-02    rms(broyden)= 0.40642E-02
+  rms(prec ) = 0.67045E-02
+  weight for this iteration     100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+  average eigenvalue GAMMA=   1.1945
+  2.3408  1.4329  0.8349  0.6951  0.6686
+
+ Free energy of the ion-electron system (eV)
+  ---------------------------------------------------
+  alpha Z        PSCENC =        69.78522393
+  Ewald energy   TEWEN  =     -1512.55616236
+  -1/2 Hartree   DENC   =     -1184.10093433
+  -exchange  EXHF       =         0.00000000
+  -V(xc)+E(xc)   XCENC  =       130.30916636
+  PAW double counting   =      2241.52122176    -2437.07971686
+  entropy T*S    EENTRO =        -0.00433105
+  eigenvalues    EBANDS =      -767.65717727
+  atomic energy  EATOM  =      3456.66979631
+  ---------------------------------------------------
+  free energy    TOTEN  =        -3.11291351 eV
+
+  energy without entropy =       -3.10858246  energy(sigma->0) =       -3.11074798
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration    1(  11)  ---------------------------------------
+
+
+    POTLOK:  cpu time    0.31: real time    0.31
+    SETDIJ:  cpu time    0.02: real time    0.03
+     EDDAV:  cpu time   15.73: real time    3.99
+       DOS:  cpu time    0.00: real time    0.00
+    CHARGE:  cpu time    0.86: real time    0.27
+    MIXING:  cpu time    0.00: real time    0.01
+    --------------------------------------------
+      LOOP:  cpu time   16.94: real time    4.61
+
+ eigenvalue-minimisations  :   860
+ total energy-change (2. order) :-0.2800456E-04  (-0.1081856E-04)
+ number of electron      19.9999937 magnetization       0.0011670
+ augmentation part        7.1931112 magnetization      -0.0005795
+
+ Broyden mixing:
+  rms(total) = 0.23550E-02    rms(broyden)= 0.23326E-02
+  rms(prec ) = 0.34597E-02
+  weight for this iteration     100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+  average eigenvalue GAMMA=   1.1499
+  2.3339  1.4382  0.9549  0.6513  0.7067  0.8144
+
+ Free energy of the ion-electron system (eV)
+  ---------------------------------------------------
+  alpha Z        PSCENC =        69.78522393
+  Ewald energy   TEWEN  =     -1512.55616236
+  -1/2 Hartree   DENC   =     -1183.96360499
+  -exchange  EXHF       =         0.00000000
+  -V(xc)+E(xc)   XCENC  =       130.30751309
+  PAW double counting   =      2241.98386820    -2437.56432562
+  entropy T*S    EENTRO =        -0.00433980
+  eigenvalues    EBANDS =      -767.77091027
+  atomic energy  EATOM  =      3456.66979631
+  ---------------------------------------------------
+  free energy    TOTEN  =        -3.11294151 eV
+
+  energy without entropy =       -3.10860171  energy(sigma->0) =       -3.11077161
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration    1(  12)  ---------------------------------------
+
+
+    POTLOK:  cpu time    0.31: real time    0.31
+    SETDIJ:  cpu time    0.03: real time    0.03
+     EDDAV:  cpu time   12.40: real time    3.15
+       DOS:  cpu time    0.01: real time    0.00
+    --------------------------------------------
+      LOOP:  cpu time   12.75: real time    3.50
+
+ eigenvalue-minimisations  :   626
+ total energy-change (2. order) : 0.1975314E-05  (-0.5838392E-05)
+ number of electron      19.9999937 magnetization       0.0011670
+ augmentation part        7.1931112 magnetization      -0.0005795
+
+ Free energy of the ion-electron system (eV)
+  ---------------------------------------------------
+  alpha Z        PSCENC =        69.78522393
+  Ewald energy   TEWEN  =     -1512.55616236
+  -1/2 Hartree   DENC   =     -1183.89090155
+  -exchange  EXHF       =         0.00000000
+  -V(xc)+E(xc)   XCENC  =       130.30712663
+  PAW double counting   =      2242.46175600    -2438.03572521
+  entropy T*S    EENTRO =        -0.00434300
+  eigenvalues    EBANDS =      -767.84971029
+  atomic energy  EATOM  =      3456.66979631
+  ---------------------------------------------------
+  free energy    TOTEN  =        -3.11293954 eV
+
+  energy without entropy =       -3.10859654  energy(sigma->0) =       -3.11076804
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+ average (electrostatic) potential at core
+  the test charge radii are     0.7298
+  (the norm of the test charge is              1.0000)
+       1 -46.9337       2 -46.9337
+ 
+ 
+ 
+ E-fermi :   2.6225     XC(G=0):  -9.0843     alpha+bet : -7.8905
+
+
+ spin component 1
+
+ k-point   1 :       0.0000    0.0000    0.0000
+  band No.  band energies     occupation 
+      1     -72.9147      1.00000
+      2     -72.9118      1.00000
+      3     -39.6975      1.00000
+      4     -39.6764      1.00000
+      5     -39.6764      1.00000
+      6     -39.6693      1.00000
+      7     -39.6693      1.00000
+      8     -39.6495      1.00000
+      9      -4.4313      1.00000
+     10       1.0788      1.00000
+     11       1.6661      1.00000
+     12      14.4740      0.00000
+     13      14.4740      0.00000
+     14      14.8086      0.00000
+     15      14.8086      0.00000
+
+ k-point   2 :       0.2500    0.0000    0.0000
+  band No.  band energies     occupation 
+      1     -72.9096      1.00000
+      2     -72.9037      1.00000
+      3     -39.6930      1.00000
+      4     -39.6883      1.00000
+      5     -39.6864      1.00000
+      6     -39.6808      1.00000
+      7     -39.6716      1.00000
+      8     -39.6535      1.00000
+      9      -3.1193      1.00000
+     10       2.2662      1.00000
+     11       2.8814      0.00013
+     12       7.0286      0.00000
+     13      11.3187      0.00000
+     14      11.4308      0.00000
+     15      11.8872      0.00000
+
+ k-point   3 :       0.5000    0.0000    0.0000
+  band No.  band energies     occupation 
+      1     -72.9064      1.00000
+      2     -72.9007      1.00000
+      3     -39.7106      1.00000
+      4     -39.7028      1.00000
+      5     -39.6859      1.00000
+      6     -39.6764      1.00000
+      7     -39.6747      1.00000
+      8     -39.6615      1.00000
+      9       0.6244      1.00000
+     10       0.7300      1.00000
+     11       5.7427      0.00000
+     12       5.9800      0.00000
+     13       6.4807      0.00000
+     14       6.8623      0.00000
+     15      10.3626      0.00000
+
+ k-point   4 :       0.2500    0.2500    0.0000
+  band No.  band energies     occupation 
+      1     -72.9035      1.00000
+      2     -72.9013      1.00000
+      3     -39.7023      1.00000
+      4     -39.6998      1.00000
+      5     -39.6896      1.00000
+      6     -39.6828      1.00000
+      7     -39.6760      1.00000
+      8     -39.6605      1.00000
+      9      -0.5641      1.00000
+     10       3.9515      0.00000
+     11       4.2667      0.00000
+     12       4.6545      0.00000
+     13       6.2393      0.00000
+     14       9.2488      0.00000
+     15       9.7553      0.00000
+
+ k-point   5 :       0.0000    0.0000    0.2500
+  band No.  band energies     occupation 
+      1     -72.9120      1.00000
+      2     -72.9013      1.00000
+      3     -39.6886      1.00000
+      4     -39.6737      1.00000
+      5     -39.6736      1.00000
+      6     -39.6698      1.00000
+      7     -39.6698      1.00000
+      8     -39.6568      1.00000
+      9      -4.0573      1.00000
+     10      -1.1329      1.00000
+     11       4.5148      0.00000
+     12      12.4008      0.00000
+     13      14.7373      0.00000
+     14      14.7373      0.00000
+     15      15.0044      0.00000
+
+ k-point   6 :       0.2500    0.0000    0.2500
+  band No.  band energies     occupation 
+      1     -72.9087      1.00000
+      2     -72.9046      1.00000
+      3     -39.6954      1.00000
+      4     -39.6886      1.00000
+      5     -39.6797      1.00000
+      6     -39.6793      1.00000
+      7     -39.6732      1.00000
+      8     -39.6575      1.00000
+      9      -2.7524      1.00000
+     10       0.1189      1.00000
+     11       5.5613      0.00000
+     12       7.4339      0.00000
+     13       9.7526      0.00000
+     14      11.7351      0.00000
+     15      12.4061      0.00000
+
+ k-point   7 :       0.5000    0.0000    0.2500
+  band No.  band energies     occupation 
+      1     -72.9074      1.00000
+      2     -72.9031      1.00000
+      3     -39.7121      1.00000
+      4     -39.7062      1.00000
+      5     -39.6846      1.00000
+      6     -39.6771      1.00000
+      7     -39.6722      1.00000
+      8     -39.6615      1.00000
+      9       0.9558      1.00000
+     10       1.0705      1.00000
+     11       3.8415      0.00000
+     12       3.9595      0.00000
+     13       9.0147      0.00000
+     14       9.2370      0.00000
+     15      10.6657      0.00000
+
+ k-point   8 :       0.2500    0.2500    0.2500
+  band No.  band energies     occupation 
+      1     -72.9052      1.00000
+      2     -72.9022      1.00000
+      3     -39.7029      1.00000
+      4     -39.7023      1.00000
+      5     -39.6904      1.00000
+      6     -39.6850      1.00000
+      7     -39.6710      1.00000
+      8     -39.6610      1.00000
+      9      -0.2110      1.00000
+     10       2.4947      0.96467
+     11       4.5830      0.00000
+     12       4.8989      0.00000
+     13       7.2361      0.00000
+     14       7.7853      0.00000
+     15       8.9455      0.00000
+
+ k-point   9 :       0.0000    0.0000    0.5000
+  band No.  band energies     occupation 
+      1     -72.9079      1.00000
+      2     -72.9079      1.00000
+      3     -39.6732      1.00000
+      4     -39.6732      1.00000
+      5     -39.6719      1.00000
+      6     -39.6719      1.00000
+      7     -39.6719      1.00000
+      8     -39.6719      1.00000
+      9      -2.9473      1.00000
+     10      -2.9473      1.00000
+     11       8.2212      0.00000
+     12       8.2212      0.00000
+     13      15.2279      0.00000
+     14      15.2279      0.00000
+     15      15.2279      0.00000
+
+ k-point  10 :       0.2500    0.0000    0.5000
+  band No.  band energies     occupation 
+      1     -72.9075      1.00000
+      2     -72.9075      1.00000
+      3     -39.6933      1.00000
+      4     -39.6933      1.00000
+      5     -39.6764      1.00000
+      6     -39.6764      1.00000
+      7     -39.6675      1.00000
+      8     -39.6675      1.00000
+      9      -1.6621      1.00000
+     10      -1.6621      1.00000
+     11       7.9954      0.00000
+     12       7.9954      0.00000
+     13       9.5936      0.00000
+     14       9.5936      0.00000
+     15      12.6510      0.00000
+
+ k-point  11 :       0.5000    0.0000    0.5000
+  band No.  band energies     occupation 
+      1     -72.9037      1.00000
+      2     -72.9037      1.00000
+      3     -39.7106      1.00000
+      4     -39.7106      1.00000
+      5     -39.6805      1.00000
+      6     -39.6805      1.00000
+      7     -39.6649      1.00000
+      8     -39.6649      1.00000
+      9       1.7239      1.00000
+     10       1.7239      1.00000
+     11       2.5288      0.90758
+     12       2.5288      0.90758
+     13      11.2833      0.00000
+     14      11.2833      0.00000
+     15      11.5770      0.00000
+
+ k-point  12 :       0.2500    0.2500    0.5000
+  band No.  band energies     occupation 
+      1     -72.9042      1.00000
+      2     -72.9042      1.00000
+      3     -39.7042      1.00000
+      4     -39.7042      1.00000
+      5     -39.6884      1.00000
+      6     -39.6884      1.00000
+      7     -39.6640      1.00000
+      8     -39.6640      1.00000
+      9       0.8346      1.00000
+     10       0.8346      1.00000
+     11       5.3158      0.00000
+     12       5.3158      0.00000
+     13       6.4169      0.00000
+     14       6.4169      0.00000
+     15      12.2486      0.00000
+
+ spin component 2
+
+ k-point   1 :       0.0000    0.0000    0.0000
+  band No.  band energies     occupation 
+      1     -72.9155      1.00000
+      2     -72.9126      1.00000
+      3     -39.6977      1.00000
+      4     -39.6766      1.00000
+      5     -39.6766      1.00000
+      6     -39.6696      1.00000
+      7     -39.6696      1.00000
+      8     -39.6497      1.00000
+      9      -4.4298      1.00000
+     10       1.0815      1.00000
+     11       1.6662      1.00000
+     12      14.4758      0.00000
+     13      14.4759      0.00000
+     14      14.8101      0.00000
+     15      14.8102      0.00000
+
+ k-point   2 :       0.2500    0.0000    0.0000
+  band No.  band energies     occupation 
+      1     -72.9104      1.00000
+      2     -72.9044      1.00000
+      3     -39.6932      1.00000
+      4     -39.6885      1.00000
+      5     -39.6866      1.00000
+      6     -39.6810      1.00000
+      7     -39.6719      1.00000
+      8     -39.6537      1.00000
+      9      -3.1178      1.00000
+     10       2.2689      1.00000
+     11       2.8816      0.00012
+     12       7.0301      0.00000
+     13      11.3194      0.00000
+     14      11.4327      0.00000
+     15      11.8898      0.00000
+
+ k-point   3 :       0.5000    0.0000    0.0000
+  band No.  band energies     occupation 
+      1     -72.9071      1.00000
+      2     -72.9015      1.00000
+      3     -39.7109      1.00000
+      4     -39.7031      1.00000
+      5     -39.6862      1.00000
+      6     -39.6766      1.00000
+      7     -39.6749      1.00000
+      8     -39.6617      1.00000
+      9       0.6261      1.00000
+     10       0.7313      1.00000
+     11       5.7455      0.00000
+     12       5.9826      0.00000
+     13       6.4818      0.00000
+     14       6.8621      0.00000
+     15      10.3646      0.00000
+
+ k-point   4 :       0.2500    0.2500    0.0000
+  band No.  band energies     occupation 
+      1     -72.9042      1.00000
+      2     -72.9021      1.00000
+      3     -39.7026      1.00000
+      4     -39.7000      1.00000
+      5     -39.6898      1.00000
+      6     -39.6831      1.00000
+      7     -39.6762      1.00000
+      8     -39.6607      1.00000
+      9      -0.5626      1.00000
+     10       3.9524      0.00000
+     11       4.2683      0.00000
+     12       4.6572      0.00000
+     13       6.2403      0.00000
+     14       9.2515      0.00000
+     15       9.7578      0.00000
+
+ k-point   5 :       0.0000    0.0000    0.2500
+  band No.  band energies     occupation 
+      1     -72.9128      1.00000
+      2     -72.9021      1.00000
+      3     -39.6888      1.00000
+      4     -39.6739      1.00000
+      5     -39.6739      1.00000
+      6     -39.6700      1.00000
+      7     -39.6700      1.00000
+      8     -39.6570      1.00000
+      9      -4.0558      1.00000
+     10      -1.1313      1.00000
+     11       4.5161      0.00000
+     12      12.4024      0.00000
+     13      14.7391      0.00000
+     14      14.7392      0.00000
+     15      15.0060      0.00000
+
+ k-point   6 :       0.2500    0.0000    0.2500
+  band No.  band energies     occupation 
+      1     -72.9095      1.00000
+      2     -72.9053      1.00000
+      3     -39.6957      1.00000
+      4     -39.6889      1.00000
+      5     -39.6799      1.00000
+      6     -39.6795      1.00000
+      7     -39.6734      1.00000
+      8     -39.6578      1.00000
+      9      -2.7508      1.00000
+     10       0.1205      1.00000
+     11       5.5627      0.00000
+     12       7.4354      0.00000
+     13       9.7540      0.00000
+     14      11.7371      0.00000
+     15      12.4076      0.00000
+
+ k-point   7 :       0.5000    0.0000    0.2500
+  band No.  band energies     occupation 
+      1     -72.9081      1.00000
+      2     -72.9039      1.00000
+      3     -39.7123      1.00000
+      4     -39.7064      1.00000
+      5     -39.6848      1.00000
+      6     -39.6773      1.00000
+      7     -39.6724      1.00000
+      8     -39.6617      1.00000
+      9       0.9576      1.00000
+     10       1.0718      1.00000
+     11       3.8434      0.00000
+     12       3.9611      0.00000
+     13       9.0157      0.00000
+     14       9.2388      0.00000
+     15      10.6677      0.00000
+
+ k-point   8 :       0.2500    0.2500    0.2500
+  band No.  band energies     occupation 
+      1     -72.9060      1.00000
+      2     -72.9030      1.00000
+      3     -39.7031      1.00000
+      4     -39.7025      1.00000
+      5     -39.6907      1.00000
+      6     -39.6853      1.00000
+      7     -39.6712      1.00000
+      8     -39.6612      1.00000
+      9      -0.2094      1.00000
+     10       2.4963      0.96291
+     11       4.5846      0.00000
+     12       4.9004      0.00000
+     13       7.2382      0.00000
+     14       7.7872      0.00000
+     15       8.9465      0.00000
+
+ k-point   9 :       0.0000    0.0000    0.5000
+  band No.  band energies     occupation 
+      1     -72.9087      1.00000
+      2     -72.9087      1.00000
+      3     -39.6734      1.00000
+      4     -39.6734      1.00000
+      5     -39.6722      1.00000
+      6     -39.6722      1.00000
+      7     -39.6721      1.00000
+      8     -39.6721      1.00000
+      9      -2.9458      1.00000
+     10      -2.9458      1.00000
+     11       8.2226      0.00000
+     12       8.2226      0.00000
+     13      15.2295      0.00000
+     14      15.2295      0.00000
+     15      15.2295      0.00000
+
+ k-point  10 :       0.2500    0.0000    0.5000
+  band No.  band energies     occupation 
+      1     -72.9082      1.00000
+      2     -72.9082      1.00000
+      3     -39.6936      1.00000
+      4     -39.6936      1.00000
+      5     -39.6767      1.00000
+      6     -39.6767      1.00000
+      7     -39.6677      1.00000
+      8     -39.6677      1.00000
+      9      -1.6606      1.00000
+     10      -1.6606      1.00000
+     11       7.9970      0.00000
+     12       7.9970      0.00000
+     13       9.5949      0.00000
+     14       9.5949      0.00000
+     15      12.6529      0.00000
+
+ k-point  11 :       0.5000    0.0000    0.5000
+  band No.  band energies     occupation 
+      1     -72.9045      1.00000
+      2     -72.9045      1.00000
+      3     -39.7109      1.00000
+      4     -39.7109      1.00000
+      5     -39.6807      1.00000
+      6     -39.6807      1.00000
+      7     -39.6652      1.00000
+      8     -39.6652      1.00000
+      9       1.7254      1.00000
+     10       1.7254      1.00000
+     11       2.5304      0.90368
+     12       2.5304      0.90368
+     13      11.2847      0.00000
+     14      11.2847      0.00000
+     15      11.5790      0.00000
+
+ k-point  12 :       0.2500    0.2500    0.5000
+  band No.  band energies     occupation 
+      1     -72.9049      1.00000
+      2     -72.9049      1.00000
+      3     -39.7044      1.00000
+      4     -39.7044      1.00000
+      5     -39.6887      1.00000
+      6     -39.6887      1.00000
+      7     -39.6642      1.00000
+      8     -39.6642      1.00000
+      9       0.8362      1.00000
+     10       0.8362      1.00000
+     11       5.3173      0.00000
+     12       5.3173      0.00000
+     13       6.4187      0.00000
+     14       6.4187      0.00000
+     15      12.2499      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
+-79.839  21.524   0.000   0.000   0.000   0.000   0.000   0.000
+ 21.524 -24.731   0.000   0.000   0.000   0.000   0.000   0.000
+  0.000   0.000 -53.885   0.000   0.000  10.011   0.000   0.000
+  0.000   0.000   0.000 -53.876   0.000   0.000  10.006   0.000
+  0.000   0.000   0.000   0.000 -53.885   0.000   0.000  10.011
+  0.000   0.000  10.011   0.000   0.000   7.017   0.000   0.000
+  0.000   0.000   0.000  10.006   0.000   0.000   7.019   0.000
+  0.000   0.000   0.000   0.000  10.011   0.000   0.000   7.017
+  0.000   0.000   0.000   0.000   0.000   0.000   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
+-79.839  21.524   0.000   0.000   0.000   0.000   0.000   0.000
+ 21.524 -24.731   0.000   0.000   0.000   0.000   0.000   0.000
+  0.000   0.000 -53.885   0.000   0.000  10.010   0.000   0.000
+  0.000   0.000   0.000 -53.876   0.000   0.000  10.005   0.000
+  0.000   0.000   0.000   0.000 -53.885   0.000   0.000  10.010
+  0.000   0.000  10.010   0.000   0.000   7.017   0.000   0.000
+  0.000   0.000   0.000  10.005   0.000   0.000   7.018   0.000
+  0.000   0.000   0.000   0.000  10.010   0.000   0.000   7.017
+  0.000   0.000   0.000   0.000   0.000   0.000   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   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001   0.000   0.000
+  0.000   1.139   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   2.002   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   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   2.002   0.000   0.000  -0.001   0.000   0.000   0.000   0.000   0.000
+  0.000   0.000  -0.001   0.000   0.000   0.032   0.000   0.000   0.000   0.000   0.000   0.000  -0.001
+  0.000   0.000   0.000  -0.002   0.000   0.000   0.037   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   0.032  -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   0.003   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   0.002   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   0.003   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   0.001   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   0.000   0.000
+  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
+  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
+  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
+  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
+  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
+  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
+  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
+  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
+  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
+  0.000   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    0.27: real time    0.27
+    FORLOC:  cpu time    0.01: real time    0.01
+    FORNL :  cpu time    4.50: real time    1.16
+    STRESS:  cpu time   13.58: real time    3.44
+    FORHAR:  cpu time    0.13: real time    0.03
+    MIXING:  cpu time    0.02: real time    0.01
+
+  FORCE on cell =-STRESS in cart. coord.  units (eV):
+  Direction    XX          YY          ZZ          XY          YZ          ZX
+  --------------------------------------------------------------------------------------
+  Alpha Z    69.78522    69.78522    69.78522
+  Ewald    -505.19599  -505.19598  -502.16525     0.00000     0.00000     0.00000
+  Hartree   392.96178   392.96178   397.94823     0.00000     0.00000     0.00000
+  E(xc)    -138.51771  -138.51780  -138.50156    -0.00008     0.00000     0.00000
+  Local      44.99083    44.99084    35.65363     0.00003     0.00000     0.00000
+  n-local  -342.84738  -343.35319  -342.98290     3.33577    -0.47101    -0.47197
+  augment    40.32146    40.32142    40.48807    -0.00005     0.00000     0.00001
+  Kinetic   439.26906   438.19026   439.74266     6.41707    -1.50172    -1.25663
+  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
+  -------------------------------------------------------------------------------------
+  Total      -0.02508    -0.02508    -0.03189     0.00000     0.00000     0.00000
+  in kB      -0.96657    -0.96657    -1.22880     0.00000     0.00000     0.00000
+  external pressure =       -1.05 kB  Pullay stress =        0.00 kB
+
+
+ VOLUME and BASIS-vectors are now :
+ -----------------------------------------------------------------------------
+  energy-cutoff  :      500.00
+  volume of cell :       41.57
+      direct lattice vectors                 reciprocal lattice vectors
+     3.089542136  0.000000000  0.000000000     0.323672556  0.186872437  0.000000000
+    -1.544771068  2.675621976  0.000000000     0.000000000  0.373744875  0.000000000
+     0.000000000  0.000000000  5.029309570     0.000000000  0.000000000  0.198834450
+
+  length of vectors
+     3.089542136  3.089542136  5.029309570     0.373744875  0.373744875  0.198834450
+
+
+ FORCES acting on ions
+    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
+ -----------------------------------------------------------------------------------------------
+   0.481E-05 -.146E-03 0.123E-10   -.181E-05 -.220E-05 -.198E-13   -.347E-17 0.694E-17 -.108E-18   0.856E-07 0.398E-06 -.565E-12
+   0.245E-03 0.146E-03 -.231E-10   0.181E-05 0.220E-05 0.198E-13   0.347E-17 -.694E-17 -.108E-18   -.787E-06 -.398E-06 0.444E-12
+ -----------------------------------------------------------------------------------------------
+   0.250E-03 -.296E-10 -.109E-10   0.492E-14 -.748E-14 0.000E+00   0.000E+00 0.000E+00 -.217E-18   -.702E-06 -.496E-10 -.122E-12
+ 
+ 
+ POSITION                                       TOTAL-FORCE (eV/Angst)
+ -----------------------------------------------------------------------------------
+      0.00000      1.78375      1.25733         0.000000      0.000000      0.000000
+      1.54477      0.89187      3.77198         0.000000      0.000000      0.000000
+ -----------------------------------------------------------------------------------
+    total drift:                                0.000249      0.000000      0.000000
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
+  ---------------------------------------------------
+  free  energy   TOTEN  =        -3.112940 eV
+
+  energy  without entropy=       -3.108597  energy(sigma->0) =       -3.110768
+ 
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+    POTLOK:  cpu time    0.54: real time    0.34
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+  
+ reached required accuracy - stopping structural energy minimisation
+ writing wavefunctions
+     LOOP+:  cpu time  221.17: real time   59.91
+    4ORBIT:  cpu time    0.00: real time    0.00
+
+ total amount of memory used by VASP on root node    52462. kBytes
+========================================================================
+
+   base      :      30000. kBytes
+   nonlr-proj:        623. kBytes
+   fftplans  :       4448. kBytes
+   grid      :      10949. kBytes
+   one-center:         32. kBytes
+   wavefun   :       6410. kBytes
+ 
+  
+  
+ General timing and accounting informations for this job:
+ ========================================================
+  
+                  Total CPU time used (sec):      223.474
+                            User time (sec):      217.230
+                          System time (sec):        6.244
+                         Elapsed time (sec):       61.125
+  
+                   Maximum memory used (kb):       60348.
+                   Average memory used (kb):           0.
+  
+                          Minor page faults:        39204
+                          Major page faults:            0
+                 Voluntary context switches:         1649