vasputils 0.0.11 → 0.0.12

data/test/conditionanalyzer/01/01-ENCUT/700/try01/OUTCAR

@@ -0,0 +1,1644 @@
+ vasp.5.2.12 11Nov11 complex                                                    
+  
+ executed on             LinuxIFC date 2012.10.03  20:11:58
+ 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] = [ 13.49, 33.83] = [ 50.94,320.45] Ry 
+ Optimized for a Real-space Cutoff    0.97 Angstroem
+
+   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
+   0     10    13.487     8.730    0.15E-04    0.12E-04    0.30E-07
+   0     10    13.487     8.910    0.19E-04    0.18E-04    0.45E-07
+   1      9    13.487     2.513    0.45E-05    0.19E-04    0.75E-07
+   1      9    13.487     3.341    0.14E-04    0.79E-04    0.24E-06
+   2      9    13.487     3.683    0.32E-03    0.71E-04    0.28E-06
+  PAW_PBE Mg_sv 12Apr2007               :
+ energy of atom  1       EATOM=-1728.4457
+ kinetic energy error for atom=    0.0468 (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       =     3.1674719059
+ C/A-ratio  =     1.6240718583
+  
+  Lattice vectors:
+  
+ A1 = (   3.1674719060,   0.0000000000,   0.0000000000)
+ A2 = (  -1.5837359530,   2.7431111363,   0.0000000000)
+ A3 = (   0.0000000000,   0.0000000000,   5.1442019843)
+ 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
+  0.078927  0.045569  0.000000      6.000000
+  0.157855  0.091137  0.000000      3.000000
+  0.078927  0.136706  0.000000      6.000000
+  0.000000  0.000000  0.048598      2.000000
+  0.078927  0.045569  0.048598     12.000000
+  0.157855  0.091137  0.048598      6.000000
+  0.078927  0.136706  0.048598     12.000000
+  0.000000  0.000000  0.097197      1.000000
+  0.078927  0.045569  0.097197      6.000000
+  0.157855  0.091137  0.097197      3.000000
+  0.078927  0.136706  0.097197      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 =  37632
+   max r-space proj   IRMAX =   3247   max aug-charges    IRDMAX=   6253
+   dimension x,y,z NGX =    28 NGY =   28 NGZ =   48
+   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  14.70, 14.70, 15.51 a.u.
+ NGXF,Y,Z  is equivalent  to a cutoff of  25.19, 25.19, 22.62 a.u.
+
+
+ I would recommend the setting:
+   dimension x,y,z NGX =    27 NGY =   27 NGZ =   44
+ 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  =  700.0 eV  51.45 Ry    7.17 a.u.   6.83  6.83 11.10*2*pi/ulx,y,z
+   ENINI  =  700.0     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=  -0.229E-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.               =      22.35       150.81
+  Fermi-wavevector in a.u.,A,eV,Ry     =   1.252161  2.366241 21.332665  1.567907
+  Thomas-Fermi vector in A             =   2.386074
+ 
+ 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  :      700.00
+  volume of cell :       44.70
+      direct lattice vectors                 reciprocal lattice vectors
+     3.167471906  0.000000000  0.000000000     0.315709193  0.182274788  0.000000000
+    -1.583735953  2.743111136  0.000000000     0.000000000  0.364549575  0.000000000
+     0.000000000  0.000000000  5.144201984     0.000000000  0.000000000  0.194393611
+
+  length of vectors
+     3.167471906  3.167471906  5.144201984     0.364549575  0.364549575  0.194393611
+
+
+ 
+ k-points in units of 2pi/SCALE and weight: Automatic mesh                          
+   0.00000000  0.00000000  0.00000000       0.016
+   0.07892730  0.04556870  0.00000000       0.094
+   0.15785460  0.09113739  0.00000000       0.047
+   0.07892730  0.13670609  0.00000000       0.094
+   0.00000000  0.00000000  0.04859840       0.031
+   0.07892730  0.04556870  0.04859840       0.188
+   0.15785460  0.09113739  0.04859840       0.094
+   0.07892730  0.13670609  0.04859840       0.188
+   0.00000000  0.00000000  0.09719681       0.016
+   0.07892730  0.04556870  0.09719681       0.094
+   0.15785460  0.09113739  0.09719681       0.047
+   0.07892730  0.13670609  0.09719681       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  1.82874081  1.28605050
+   1.58373586  0.91437032  3.85815149
+ 
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+ k-point  1 :  0.00000.00000.0000  plane waves:    1835
+ k-point  2 :  0.25000.00000.0000  plane waves:    1876
+ k-point  3 :  0.50000.00000.0000  plane waves:    1898
+ k-point  4 :  0.25000.25000.0000  plane waves:    1875
+ k-point  5 :  0.00000.00000.2500  plane waves:    1882
+ k-point  6 :  0.25000.00000.2500  plane waves:    1883
+ k-point  7 :  0.50000.00000.2500  plane waves:    1880
+ k-point  8 :  0.25000.25000.2500  plane waves:    1885
+ k-point  9 :  0.00000.00000.5000  plane waves:    1894
+ k-point 10 :  0.25000.00000.5000  plane waves:    1886
+ k-point 11 :  0.50000.00000.5000  plane waves:    1884
+ k-point 12 :  0.25000.25000.5000  plane waves:    1876
+
+ maximum and minimum number of plane-waves per node :      1898     1835
+
+ maximum number of plane-waves:      1898
+ maximum index in each direction: 
+   IXMAX=    6   IYMAX=    6   IZMAX=   11
+   IXMIN=   -7   IYMIN=   -7   IZMIN=  -11
+
+ NGX is ok and might be reduce to  28
+ NGY is ok and might be reduce to  28
+ NGZ is ok and might be reduce to  46
+
+ 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    62757. kBytes
+========================================================================
+
+   base      :      30000. kBytes
+   nonlr-proj:        810. kBytes
+   fftplans  :       5928. kBytes
+   grid      :      14905. kBytes
+   one-center:         32. kBytes
+   wavefun   :      11082. kBytes
+ 
+ Broyden mixing: mesh for mixing (old mesh)
+   NGX = 13   NGY = 13   NGZ = 23
+  (NGX  = 48   NGY  = 48   NGZ  = 70)
+  gives a total of   3887 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         3072
+ Maximum index for augmentation-charges         5912 (set IRDMAX)
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+ First call to EWALD:  gamma=   0.499
+ 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    0.73: real time    0.40
+    SETDIJ:  cpu time    0.03: real time    0.03
+     EDDAV:  cpu time   27.53: real time    7.06
+       DOS:  cpu time    0.00: real time    0.00
+    --------------------------------------------
+      LOOP:  cpu time   28.30: real time    7.50
+
+ eigenvalue-minimisations  :   808
+ total energy-change (2. order) : 0.2224922E+03  (-0.1653491E+04)
+ number of electron      20.0000000 magnetization       2.0000000
+ augmentation part       20.0000000 magnetization       2.0000000
+
+ Free energy of the ion-electron system (eV)
+  ---------------------------------------------------
+  alpha Z        PSCENC =        64.91073616
+  Ewald energy   TEWEN  =     -1476.47984621
+  -1/2 Hartree   DENC   =     -1233.95147803
+  -exchange  EXHF       =         0.00000000
+  -V(xc)+E(xc)   XCENC  =       131.38653758
+  PAW double counting   =      2379.29824340    -2557.18617214
+  entropy T*S    EENTRO =        -0.00230740
+  eigenvalues    EBANDS =      -542.28118704
+  atomic energy  EATOM  =      3456.79770849
+  ---------------------------------------------------
+  free energy    TOTEN  =       222.49223480 eV
+
+  energy without entropy =      222.49454220  energy(sigma->0) =      222.49338850
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration    1(   2)  ---------------------------------------
+
+
+     EDDAV:  cpu time   28.30: real time    7.26
+       DOS:  cpu time    0.02: real time    0.00
+    --------------------------------------------
+      LOOP:  cpu time   28.34: real time    7.27
+
+ eigenvalue-minimisations  :   839
+ total energy-change (2. order) :-0.2002865E+03  (-0.1978962E+03)
+ number of electron      20.0000000 magnetization       2.0000000
+ augmentation part       20.0000000 magnetization       2.0000000
+
+ Free energy of the ion-electron system (eV)
+  ---------------------------------------------------
+  alpha Z        PSCENC =        64.91073616
+  Ewald energy   TEWEN  =     -1476.47984621
+  -1/2 Hartree   DENC   =     -1233.95147803
+  -exchange  EXHF       =         0.00000000
+  -V(xc)+E(xc)   XCENC  =       131.38653758
+  PAW double counting   =      2379.29824340    -2557.18617214
+  entropy T*S    EENTRO =        -0.00442404
+  eigenvalues    EBANDS =      -742.56554838
+  atomic energy  EATOM  =      3456.79770849
+  ---------------------------------------------------
+  free energy    TOTEN  =        22.20575682 eV
+
+  energy without entropy =       22.21018086  energy(sigma->0) =       22.20796884
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration    1(   3)  ---------------------------------------
+
+
+     EDDAV:  cpu time   41.45: real time   10.64
+       DOS:  cpu time    0.00: real time    0.00
+    --------------------------------------------
+      LOOP:  cpu time   41.46: real time   10.65
+
+ eigenvalue-minimisations  :  1356
+ total energy-change (2. order) :-0.2317447E+02  (-0.2295839E+02)
+ number of electron      20.0000000 magnetization       2.0000000
+ augmentation part       20.0000000 magnetization       2.0000000
+
+ Free energy of the ion-electron system (eV)
+  ---------------------------------------------------
+  alpha Z        PSCENC =        64.91073616
+  Ewald energy   TEWEN  =     -1476.47984621
+  -1/2 Hartree   DENC   =     -1233.95147803
+  -exchange  EXHF       =         0.00000000
+  -V(xc)+E(xc)   XCENC  =       131.38653758
+  PAW double counting   =      2379.29824340    -2557.18617214
+  entropy T*S    EENTRO =        -0.00352586
+  eigenvalues    EBANDS =      -765.74091712
+  atomic energy  EATOM  =      3456.79770849
+  ---------------------------------------------------
+  free energy    TOTEN  =        -0.96871374 eV
+
+  energy without entropy =       -0.96518789  energy(sigma->0) =       -0.96695081
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration    1(   4)  ---------------------------------------
+
+
+     EDDAV:  cpu time   26.87: real time    6.88
+       DOS:  cpu time    0.01: real time    0.00
+    --------------------------------------------
+      LOOP:  cpu time   26.91: real time    6.88
+
+ eigenvalue-minimisations  :   790
+ total energy-change (2. order) :-0.1399842E+01  (-0.1392322E+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 =        64.91073616
+  Ewald energy   TEWEN  =     -1476.47984621
+  -1/2 Hartree   DENC   =     -1233.95147803
+  -exchange  EXHF       =         0.00000000
+  -V(xc)+E(xc)   XCENC  =       131.38653758
+  PAW double counting   =      2379.29824340    -2557.18617214
+  entropy T*S    EENTRO =        -0.00956751
+  eigenvalues    EBANDS =      -767.13471746
+  atomic energy  EATOM  =      3456.79770849
+  ---------------------------------------------------
+  free energy    TOTEN  =        -2.36855573 eV
+
+  energy without entropy =       -2.35898822  energy(sigma->0) =       -2.36377198
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration    1(   5)  ---------------------------------------
+
+
+     EDDAV:  cpu time   34.69: real time    8.88
+       DOS:  cpu time    0.00: real time    0.00
+    CHARGE:  cpu time    0.88: real time    0.46
+    MIXING:  cpu time    0.00: real time    0.01
+    --------------------------------------------
+      LOOP:  cpu time   35.59: real time    9.35
+
+ eigenvalue-minimisations  :  1094
+ total energy-change (2. order) :-0.6591947E-01  (-0.6590945E-01)
+ number of electron      19.9999937 magnetization       0.2392906
+ augmentation part        7.2046761 magnetization       0.0419294
+
+ Broyden mixing:
+  rms(total) = 0.14313E+01    rms(broyden)= 0.14311E+01
+  rms(prec ) = 0.14625E+01
+  weight for this iteration     100.00
+
+ Free energy of the ion-electron system (eV)
+  ---------------------------------------------------
+  alpha Z        PSCENC =        64.91073616
+  Ewald energy   TEWEN  =     -1476.47984621
+  -1/2 Hartree   DENC   =     -1233.95147803
+  -exchange  EXHF       =         0.00000000
+  -V(xc)+E(xc)   XCENC  =       131.38653758
+  PAW double counting   =      2379.29824340    -2557.18617214
+  entropy T*S    EENTRO =        -0.00950978
+  eigenvalues    EBANDS =      -767.20069466
+  atomic energy  EATOM  =      3456.79770849
+  ---------------------------------------------------
+  free energy    TOTEN  =        -2.43447520 eV
+
+  energy without entropy =       -2.42496543  energy(sigma->0) =       -2.42972031
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration    1(   6)  ---------------------------------------
+
+
+    POTLOK:  cpu time    0.40: real time    0.40
+    SETDIJ:  cpu time    0.03: real time    0.03
+     EDDAV:  cpu time   31.97: real time    8.19
+       DOS:  cpu time    0.01: real time    0.00
+    CHARGE:  cpu time    0.61: real time    0.46
+    MIXING:  cpu time    0.00: real time    0.01
+    --------------------------------------------
+      LOOP:  cpu time   33.02: real time    9.09
+
+ eigenvalue-minimisations  :   979
+ total energy-change (2. order) :-0.5434726E+00  (-0.4125859E-01)
+ number of electron      19.9999937 magnetization       0.2203070
+ augmentation part        7.1943136 magnetization      -0.0274466
+
+ Broyden mixing:
+  rms(total) = 0.63026E+00    rms(broyden)= 0.63025E+00
+  rms(prec ) = 0.65456E+00
+  weight for this iteration     100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+  average eigenvalue GAMMA=   0.7010
+  0.7010
+
+ Free energy of the ion-electron system (eV)
+  ---------------------------------------------------
+  alpha Z        PSCENC =        64.91073616
+  Ewald energy   TEWEN  =     -1476.47984621
+  -1/2 Hartree   DENC   =     -1223.13742761
+  -exchange  EXHF       =         0.00000000
+  -V(xc)+E(xc)   XCENC  =       130.79346379
+  PAW double counting   =      2319.30516877    -2504.25386012
+  entropy T*S    EENTRO =        -0.00809448
+  eigenvalues    EBANDS =      -770.90579662
+  atomic energy  EATOM  =      3456.79770849
+  ---------------------------------------------------
+  free energy    TOTEN  =        -2.97794783 eV
+
+  energy without entropy =       -2.96985335  energy(sigma->0) =       -2.97390059
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration    1(   7)  ---------------------------------------
+
+
+    POTLOK:  cpu time    0.40: real time    0.40
+    SETDIJ:  cpu time    0.03: real time    0.03
+     EDDAV:  cpu time   26.28: real time    6.74
+       DOS:  cpu time    0.01: real time    0.00
+    CHARGE:  cpu time    0.47: real time    0.46
+    MIXING:  cpu time    0.01: real time    0.01
+    --------------------------------------------
+      LOOP:  cpu time   27.20: real time    7.65
+
+ eigenvalue-minimisations  :   762
+ total energy-change (2. order) :-0.1819148E+00  (-0.8332989E-02)
+ number of electron      19.9999937 magnetization      -0.0533555
+ augmentation part        7.2024248 magnetization      -0.1119477
+
+ Broyden mixing:
+  rms(total) = 0.16135E+00    rms(broyden)= 0.16133E+00
+  rms(prec ) = 0.20962E+00
+  weight for this iteration     100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+  average eigenvalue GAMMA=   1.0008
+  1.3201  0.6815
+
+ Free energy of the ion-electron system (eV)
+  ---------------------------------------------------
+  alpha Z        PSCENC =        64.91073616
+  Ewald energy   TEWEN  =     -1476.47984621
+  -1/2 Hartree   DENC   =     -1218.59322207
+  -exchange  EXHF       =         0.00000000
+  -V(xc)+E(xc)   XCENC  =       130.51779301
+  PAW double counting   =      2294.86272521    -2482.84009939
+  entropy T*S    EENTRO =        -0.00684394
+  eigenvalues    EBANDS =      -772.32881384
+  atomic energy  EATOM  =      3456.79770849
+  ---------------------------------------------------
+  free energy    TOTEN  =        -3.15986259 eV
+
+  energy without entropy =       -3.15301865  energy(sigma->0) =       -3.15644062
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration    1(   8)  ---------------------------------------
+
+
+    POTLOK:  cpu time    0.40: real time    0.40
+    SETDIJ:  cpu time    0.03: real time    0.03
+     EDDAV:  cpu time   27.31: real time    6.98
+       DOS:  cpu time    0.00: real time    0.00
+    CHARGE:  cpu time    0.82: real time    0.46
+    MIXING:  cpu time    0.01: real time    0.01
+    --------------------------------------------
+      LOOP:  cpu time   28.58: real time    7.89
+
+ eigenvalue-minimisations  :   797
+ total energy-change (2. order) : 0.2132924E-02  (-0.3949227E-02)
+ number of electron      19.9999937 magnetization      -0.0763173
+ augmentation part        7.2002354 magnetization      -0.0372474
+
+ Broyden mixing:
+  rms(total) = 0.64590E-01    rms(broyden)= 0.64588E-01
+  rms(prec ) = 0.73598E-01
+  weight for this iteration     100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+  average eigenvalue GAMMA=   1.1350
+  2.0396  0.7329  0.6327
+
+ Free energy of the ion-electron system (eV)
+  ---------------------------------------------------
+  alpha Z        PSCENC =        64.91073616
+  Ewald energy   TEWEN  =     -1476.47984621
+  -1/2 Hartree   DENC   =     -1209.43124520
+  -exchange  EXHF       =         0.00000000
+  -V(xc)+E(xc)   XCENC  =       130.18285447
+  PAW double counting   =      2246.98895441    -2440.99133010
+  entropy T*S    EENTRO =        -0.00442169
+  eigenvalues    EBANDS =      -775.13114000
+  atomic energy  EATOM  =      3456.79770849
+  ---------------------------------------------------
+  free energy    TOTEN  =        -3.15772967 eV
+
+  energy without entropy =       -3.15330799  energy(sigma->0) =       -3.15551883
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration    1(   9)  ---------------------------------------
+
+
+    POTLOK:  cpu time    0.40: real time    0.40
+    SETDIJ:  cpu time    0.03: real time    0.03
+     EDDAV:  cpu time   28.99: real time    7.44
+       DOS:  cpu time    0.02: real time    0.00
+    CHARGE:  cpu time    0.97: real time    0.46
+    MIXING:  cpu time    0.01: real time    0.01
+    --------------------------------------------
+      LOOP:  cpu time   30.41: real time    8.35
+
+ eigenvalue-minimisations  :   868
+ total energy-change (2. order) :-0.6569265E-02  (-0.2943885E-03)
+ number of electron      19.9999937 magnetization      -0.0169214
+ augmentation part        7.1964877 magnetization       0.0031173
+
+ Broyden mixing:
+  rms(total) = 0.13277E-01    rms(broyden)= 0.13267E-01
+  rms(prec ) = 0.17595E-01
+  weight for this iteration     100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+  average eigenvalue GAMMA=   1.1805
+  2.3005  1.0508  0.6688  0.7021
+
+ Free energy of the ion-electron system (eV)
+  ---------------------------------------------------
+  alpha Z        PSCENC =        64.91073616
+  Ewald energy   TEWEN  =     -1476.47984621
+  -1/2 Hartree   DENC   =     -1207.12183226
+  -exchange  EXHF       =         0.00000000
+  -V(xc)+E(xc)   XCENC  =       130.10185795
+  PAW double counting   =      2236.33757100    -2431.77707778
+  entropy T*S    EENTRO =        -0.00430740
+  eigenvalues    EBANDS =      -775.92910889
+  atomic energy  EATOM  =      3456.79770849
+  ---------------------------------------------------
+  free energy    TOTEN  =        -3.16429894 eV
+
+  energy without entropy =       -3.15999154  energy(sigma->0) =       -3.16214524
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration    1(  10)  ---------------------------------------
+
+
+    POTLOK:  cpu time    0.40: real time    0.40
+    SETDIJ:  cpu time    0.03: real time    0.03
+     EDDAV:  cpu time   29.67: real time    7.61
+       DOS:  cpu time    0.00: real time    0.00
+    CHARGE:  cpu time    0.64: real time    0.46
+    MIXING:  cpu time    0.01: real time    0.01
+    --------------------------------------------
+      LOOP:  cpu time   30.75: real time    8.51
+
+ eigenvalue-minimisations  :   892
+ total energy-change (2. order) :-0.8689328E-03  (-0.1785249E-03)
+ number of electron      19.9999937 magnetization       0.0089715
+ augmentation part        7.1952376 magnetization       0.0132683
+
+ Broyden mixing:
+  rms(total) = 0.44971E-02    rms(broyden)= 0.44952E-02
+  rms(prec ) = 0.76546E-02
+  weight for this iteration     100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+  average eigenvalue GAMMA=   1.2148
+  2.3364  1.4959  0.8687  0.7019  0.6710
+
+ Free energy of the ion-electron system (eV)
+  ---------------------------------------------------
+  alpha Z        PSCENC =        64.91073616
+  Ewald energy   TEWEN  =     -1476.47984621
+  -1/2 Hartree   DENC   =     -1206.74476253
+  -exchange  EXHF       =         0.00000000
+  -V(xc)+E(xc)   XCENC  =       130.09248351
+  PAW double counting   =      2236.00890401    -2431.58841204
+  entropy T*S    EENTRO =        -0.00444848
+  eigenvalues    EBANDS =      -776.15753077
+  atomic energy  EATOM  =      3456.79770849
+  ---------------------------------------------------
+  free energy    TOTEN  =        -3.16516787 eV
+
+  energy without entropy =       -3.16071939  energy(sigma->0) =       -3.16294363
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration    1(  11)  ---------------------------------------
+
+
+    POTLOK:  cpu time    0.40: real time    0.40
+    SETDIJ:  cpu time    0.03: real time    0.03
+     EDDAV:  cpu time   30.40: real time    7.77
+       DOS:  cpu time    0.00: real time    0.00
+    CHARGE:  cpu time    1.00: real time    0.46
+    MIXING:  cpu time    0.01: real time    0.01
+    --------------------------------------------
+      LOOP:  cpu time   31.84: real time    8.68
+
+ eigenvalue-minimisations  :   916
+ total energy-change (2. order) :-0.1402975E-05  (-0.1212926E-04)
+ number of electron      19.9999937 magnetization       0.0029382
+ augmentation part        7.1943792 magnetization       0.0000980
+
+ Broyden mixing:
+  rms(total) = 0.26737E-02    rms(broyden)= 0.26715E-02
+  rms(prec ) = 0.36458E-02
+  weight for this iteration     100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+  average eigenvalue GAMMA=   1.1688
+  2.3338  1.5587  0.9631  0.6504  0.7936  0.7135
+
+ Free energy of the ion-electron system (eV)
+  ---------------------------------------------------
+  alpha Z        PSCENC =        64.91073616
+  Ewald energy   TEWEN  =     -1476.47984621
+  -1/2 Hartree   DENC   =     -1206.57553716
+  -exchange  EXHF       =         0.00000000
+  -V(xc)+E(xc)   XCENC  =       130.09017303
+  PAW double counting   =      2236.53315166    -2432.12863782
+  entropy T*S    EENTRO =        -0.00445250
+  eigenvalues    EBANDS =      -776.30846491
+  atomic energy  EATOM  =      3456.79770849
+  ---------------------------------------------------
+  free energy    TOTEN  =        -3.16516927 eV
+
+  energy without entropy =       -3.16071677  energy(sigma->0) =       -3.16294302
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+----------------------------------------- Iteration    1(  12)  ---------------------------------------
+
+
+    POTLOK:  cpu time    0.40: real time    0.40
+    SETDIJ:  cpu time    0.03: real time    0.03
+     EDDAV:  cpu time   22.35: real time    5.75
+       DOS:  cpu time    0.01: real time    0.00
+    --------------------------------------------
+      LOOP:  cpu time   22.79: real time    6.19
+
+ eigenvalue-minimisations  :   612
+ total energy-change (2. order) :-0.6590605E-05  (-0.4449814E-05)
+ number of electron      19.9999937 magnetization       0.0029382
+ augmentation part        7.1943792 magnetization       0.0000980
+
+ Free energy of the ion-electron system (eV)
+  ---------------------------------------------------
+  alpha Z        PSCENC =        64.91073616
+  Ewald energy   TEWEN  =     -1476.47984621
+  -1/2 Hartree   DENC   =     -1206.49946077
+  -exchange  EXHF       =         0.00000000
+  -V(xc)+E(xc)   XCENC  =       130.08940460
+  PAW double counting   =      2236.88077111    -2432.47394877
+  entropy T*S    EENTRO =        -0.00445370
+  eigenvalues    EBANDS =      -776.38608677
+  atomic energy  EATOM  =      3456.79770849
+  ---------------------------------------------------
+  free energy    TOTEN  =        -3.16517586 eV
+
+  energy without entropy =       -3.16072216  energy(sigma->0) =       -3.16294901
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+ average (electrostatic) potential at core
+  the test charge radii are     0.7298
+  (the norm of the test charge is              1.0000)
+       1 -47.3993       2 -47.3993
+ 
+ 
+ 
+ E-fermi :   2.2560     XC(G=0):  -8.8363     alpha+bet : -7.3394
+
+
+ spin component 1
+
+ k-point   1 :       0.0000    0.0000    0.0000
+  band No.  band energies     occupation 
+      1     -73.3875      1.00000
+      2     -73.3843      1.00000
+      3     -40.1577      1.00000
+      4     -40.1455      1.00000
+      5     -40.1455      1.00000
+      6     -40.1400      1.00000
+      7     -40.1400      1.00000
+      8     -40.1214      1.00000
+      9      -4.4922      1.00000
+     10       0.8317      1.00000
+     11       1.3021      1.00000
+     12      13.6375      0.00000
+     13      13.6375      0.00000
+     14      13.8136      0.00000
+     15      13.8136      0.00000
+
+ k-point   2 :       0.2500    0.0000    0.0000
+  band No.  band energies     occupation 
+      1     -73.3862      1.00000
+      2     -73.3837      1.00000
+      3     -40.1587      1.00000
+      4     -40.1538      1.00000
+      5     -40.1516      1.00000
+      6     -40.1500      1.00000
+      7     -40.1427      1.00000
+      8     -40.1248      1.00000
+      9      -3.2453      1.00000
+     10       1.9708      0.99997
+     11       2.4729      0.00108
+     12       6.4296      0.00000
+     13      10.6023      0.00000
+     14      10.6523      0.00000
+     15      11.1787      0.00000
+
+ k-point   3 :       0.5000    0.0000    0.0000
+  band No.  band energies     occupation 
+      1     -73.3845      1.00000
+      2     -73.3834      1.00000
+      3     -40.1725      1.00000
+      4     -40.1669      1.00000
+      5     -40.1539      1.00000
+      6     -40.1455      1.00000
+      7     -40.1427      1.00000
+      8     -40.1308      1.00000
+      9       0.3651      1.00000
+     10       0.4011      1.00000
+     11       5.2539      0.00000
+     12       5.5801      0.00000
+     13       5.8969      0.00000
+     14       6.3022      0.00000
+     15       9.5642      0.00000
+
+ k-point   4 :       0.2500    0.2500    0.0000
+  band No.  band energies     occupation 
+      1     -73.3844      1.00000
+      2     -73.3834      1.00000
+      3     -40.1661      1.00000
+      4     -40.1643      1.00000
+      5     -40.1562      1.00000
+      6     -40.1511      1.00000
+      7     -40.1428      1.00000
+      8     -40.1306      1.00000
+      9      -0.8056      1.00000
+     10       3.5475      0.00000
+     11       3.8534      0.00000
+     12       4.2570      0.00000
+     13       5.5720      0.00000
+     14       8.6213      0.00000
+     15       9.1933      0.00000
+
+ k-point   5 :       0.0000    0.0000    0.2500
+  band No.  band energies     occupation 
+      1     -73.3871      1.00000
+      2     -73.3848      1.00000
+      3     -40.1529      1.00000
+      4     -40.1449      1.00000
+      5     -40.1449      1.00000
+      6     -40.1411      1.00000
+      7     -40.1411      1.00000
+      8     -40.1274      1.00000
+      9      -4.1360      1.00000
+     10      -1.3362      1.00000
+     11       4.0824      0.00000
+     12      11.6828      0.00000
+     13      13.9050      0.00000
+     14      13.9072      0.00000
+     15      14.0353      0.00000
+
+ k-point   6 :       0.2500    0.0000    0.2500
+  band No.  band energies     occupation 
+      1     -73.3858      1.00000
+      2     -73.3841      1.00000
+      3     -40.1600      1.00000
+      4     -40.1555      1.00000
+      5     -40.1489      1.00000
+      6     -40.1459      1.00000
+      7     -40.1438      1.00000
+      8     -40.1279      1.00000
+      9      -2.8939      1.00000
+     10      -0.1366      1.00000
+     11       5.1064      0.00000
+     12       6.8131      0.00000
+     13       9.1120      0.00000
+     14      10.8989      0.00000
+     15      11.6439      0.00000
+
+ k-point   7 :       0.5000    0.0000    0.2500
+  band No.  band energies     occupation 
+      1     -73.3843      1.00000
+      2     -73.3835      1.00000
+      3     -40.1729      1.00000
+      4     -40.1690      1.00000
+      5     -40.1526      1.00000
+      6     -40.1465      1.00000
+      7     -40.1393      1.00000
+      8     -40.1311      1.00000
+      9       0.6860      1.00000
+     10       0.7323      1.00000
+     11       3.4445      0.00000
+     12       3.5004      0.00000
+     13       8.4435      0.00000
+     14       8.6268      0.00000
+     15       9.8599      0.00000
+
+ k-point   8 :       0.2500    0.2500    0.2500
+  band No.  band energies     occupation 
+      1     -73.3843      1.00000
+      2     -73.3835      1.00000
+      3     -40.1665      1.00000
+      4     -40.1660      1.00000
+      5     -40.1567      1.00000
+      6     -40.1526      1.00000
+      7     -40.1389      1.00000
+      8     -40.1309      1.00000
+      9      -0.4655      1.00000
+     10       2.1501      0.93290
+     11       4.1613      0.00000
+     12       4.3962      0.00000
+     13       6.6884      0.00000
+     14       7.1360      0.00000
+     15       8.2321      0.00000
+
+ k-point   9 :       0.0000    0.0000    0.5000
+  band No.  band energies     occupation 
+      1     -73.3860      1.00000
+      2     -73.3860      1.00000
+      3     -40.1430      1.00000
+      4     -40.1430      1.00000
+      5     -40.1430      1.00000
+      6     -40.1430      1.00000
+      7     -40.1403      1.00000
+      8     -40.1403      1.00000
+      9      -3.0751      1.00000
+     10      -3.0751      1.00000
+     11       7.6540      0.00000
+     12       7.6540      0.00000
+     13      14.3862      0.00000
+     14      14.3862      0.00000
+     15      14.3862      0.00000
+
+ k-point  10 :       0.2500    0.0000    0.5000
+  band No.  band energies     occupation 
+      1     -73.3850      1.00000
+      2     -73.3850      1.00000
+      3     -40.1587      1.00000
+      4     -40.1587      1.00000
+      5     -40.1462      1.00000
+      6     -40.1462      1.00000
+      7     -40.1361      1.00000
+      8     -40.1361      1.00000
+      9      -1.8485      1.00000
+     10      -1.8485      1.00000
+     11       7.4173      0.00000
+     12       7.4173      0.00000
+     13       8.9533      0.00000
+     14       8.9533      0.00000
+     15      11.7915      0.00000
+
+ k-point  11 :       0.5000    0.0000    0.5000
+  band No.  band energies     occupation 
+      1     -73.3839      1.00000
+      2     -73.3839      1.00000
+      3     -40.1721      1.00000
+      4     -40.1721      1.00000
+      5     -40.1496      1.00000
+      6     -40.1496      1.00000
+      7     -40.1341      1.00000
+      8     -40.1341      1.00000
+      9       1.4202      1.00000
+     10       1.4202      1.00000
+     11       2.1200      0.97276
+     12       2.1200      0.97276
+     13      10.6617      0.00000
+     14      10.6618      0.00000
+     15      10.7494      0.00000
+
+ k-point  12 :       0.2500    0.2500    0.5000
+  band No.  band energies     occupation 
+      1     -73.3839      1.00000
+      2     -73.3839      1.00000
+      3     -40.1670      1.00000
+      4     -40.1670      1.00000
+      5     -40.1554      1.00000
+      6     -40.1554      1.00000
+      7     -40.1333      1.00000
+      8     -40.1333      1.00000
+      9       0.5422      1.00000
+     10       0.5422      1.00000
+     11       4.8732      0.00000
+     12       4.8732      0.00000
+     13       5.8027      0.00000
+     14       5.8027      0.00000
+     15      11.4401      0.00000
+
+ spin component 2
+
+ k-point   1 :       0.0000    0.0000    0.0000
+  band No.  band energies     occupation 
+      1     -73.3885      1.00000
+      2     -73.3853      1.00000
+      3     -40.1578      1.00000
+      4     -40.1455      1.00000
+      5     -40.1455      1.00000
+      6     -40.1400      1.00000
+      7     -40.1400      1.00000
+      8     -40.1215      1.00000
+      9      -4.4897      1.00000
+     10       0.8347      1.00000
+     11       1.3043      1.00000
+     12      13.6405      0.00000
+     13      13.6405      0.00000
+     14      13.8163      0.00000
+     15      13.8163      0.00000
+
+ k-point   2 :       0.2500    0.0000    0.0000
+  band No.  band energies     occupation 
+      1     -73.3871      1.00000
+      2     -73.3847      1.00000
+      3     -40.1588      1.00000
+      4     -40.1538      1.00000
+      5     -40.1517      1.00000
+      6     -40.1500      1.00000
+      7     -40.1427      1.00000
+      8     -40.1248      1.00000
+      9      -3.2428      1.00000
+     10       1.9737      0.99997
+     11       2.4752      0.00097
+     12       6.4321      0.00000
+     13      10.6052      0.00000
+     14      10.6549      0.00000
+     15      11.1814      0.00000
+
+ k-point   3 :       0.5000    0.0000    0.0000
+  band No.  band energies     occupation 
+      1     -73.3855      1.00000
+      2     -73.3843      1.00000
+      3     -40.1725      1.00000
+      4     -40.1670      1.00000
+      5     -40.1540      1.00000
+      6     -40.1455      1.00000
+      7     -40.1427      1.00000
+      8     -40.1308      1.00000
+      9       0.3679      1.00000
+     10       0.4034      1.00000
+     11       5.2569      0.00000
+     12       5.5829      0.00000
+     13       5.8996      0.00000
+     14       6.3043      0.00000
+     15       9.5672      0.00000
+
+ k-point   4 :       0.2500    0.2500    0.0000
+  band No.  band energies     occupation 
+      1     -73.3854      1.00000
+      2     -73.3843      1.00000
+      3     -40.1662      1.00000
+      4     -40.1644      1.00000
+      5     -40.1563      1.00000
+      6     -40.1512      1.00000
+      7     -40.1429      1.00000
+      8     -40.1306      1.00000
+      9      -0.8031      1.00000
+     10       3.5503      0.00000
+     11       3.8562      0.00000
+     12       4.2599      0.00000
+     13       5.5740      0.00000
+     14       8.6242      0.00000
+     15       9.1960      0.00000
+
+ k-point   5 :       0.0000    0.0000    0.2500
+  band No.  band energies     occupation 
+      1     -73.3881      1.00000
+      2     -73.3858      1.00000
+      3     -40.1529      1.00000
+      4     -40.1450      1.00000
+      5     -40.1450      1.00000
+      6     -40.1411      1.00000
+      7     -40.1411      1.00000
+      8     -40.1274      1.00000
+      9      -4.1336      1.00000
+     10      -1.3336      1.00000
+     11       4.0850      0.00000
+     12      11.6856      0.00000
+     13      13.9080      0.00000
+     14      13.9081      0.00000
+     15      14.0380      0.00000
+
+ k-point   6 :       0.2500    0.0000    0.2500
+  band No.  band energies     occupation 
+      1     -73.3868      1.00000
+      2     -73.3851      1.00000
+      3     -40.1600      1.00000
+      4     -40.1556      1.00000
+      5     -40.1489      1.00000
+      6     -40.1459      1.00000
+      7     -40.1438      1.00000
+      8     -40.1280      1.00000
+      9      -2.8914      1.00000
+     10      -0.1341      1.00000
+     11       5.1092      0.00000
+     12       6.8156      0.00000
+     13       9.1146      0.00000
+     14      10.9019      0.00000
+     15      11.6462      0.00000
+
+ k-point   7 :       0.5000    0.0000    0.2500
+  band No.  band energies     occupation 
+      1     -73.3853      1.00000
+      2     -73.3845      1.00000
+      3     -40.1729      1.00000
+      4     -40.1690      1.00000
+      5     -40.1527      1.00000
+      6     -40.1466      1.00000
+      7     -40.1394      1.00000
+      8     -40.1312      1.00000
+      9       0.6888      1.00000
+     10       0.7347      1.00000
+     11       3.4472      0.00000
+     12       3.5029      0.00000
+     13       8.4461      0.00000
+     14       8.6296      0.00000
+     15       9.8629      0.00000
+
+ k-point   8 :       0.2500    0.2500    0.2500
+  band No.  band energies     occupation 
+      1     -73.3853      1.00000
+      2     -73.3845      1.00000
+      3     -40.1665      1.00000
+      4     -40.1660      1.00000
+      5     -40.1568      1.00000
+      6     -40.1527      1.00000
+      7     -40.1389      1.00000
+      8     -40.1310      1.00000
+      9      -0.4629      1.00000
+     10       2.1529      0.92771
+     11       4.1642      0.00000
+     12       4.3986      0.00000
+     13       6.6914      0.00000
+     14       7.1384      0.00000
+     15       8.2340      0.00000
+
+ k-point   9 :       0.0000    0.0000    0.5000
+  band No.  band energies     occupation 
+      1     -73.3870      1.00000
+      2     -73.3870      1.00000
+      3     -40.1431      1.00000
+      4     -40.1431      1.00000
+      5     -40.1431      1.00000
+      6     -40.1431      1.00000
+      7     -40.1404      1.00000
+      8     -40.1404      1.00000
+      9      -3.0727      1.00000
+     10      -3.0727      1.00000
+     11       7.6567      0.00000
+     12       7.6567      0.00000
+     13      14.3891      0.00000
+     14      14.3891      0.00000
+     15      14.3892      0.00000
+
+ k-point  10 :       0.2500    0.0000    0.5000
+  band No.  band energies     occupation 
+      1     -73.3859      1.00000
+      2     -73.3859      1.00000
+      3     -40.1588      1.00000
+      4     -40.1588      1.00000
+      5     -40.1463      1.00000
+      6     -40.1463      1.00000
+      7     -40.1361      1.00000
+      8     -40.1361      1.00000
+      9      -1.8460      1.00000
+     10      -1.8460      1.00000
+     11       7.4201      0.00000
+     12       7.4201      0.00000
+     13       8.9558      0.00000
+     14       8.9558      0.00000
+     15      11.7944      0.00000
+
+ k-point  11 :       0.5000    0.0000    0.5000
+  band No.  band energies     occupation 
+      1     -73.3849      1.00000
+      2     -73.3849      1.00000
+      3     -40.1721      1.00000
+      4     -40.1721      1.00000
+      5     -40.1497      1.00000
+      6     -40.1497      1.00000
+      7     -40.1341      1.00000
+      8     -40.1341      1.00000
+      9       1.4231      1.00000
+     10       1.4231      1.00000
+     11       2.1223      0.97070
+     12       2.1223      0.97069
+     13      10.6644      0.00000
+     14      10.6646      0.00000
+     15      10.7523      0.00000
+
+ k-point  12 :       0.2500    0.2500    0.5000
+  band No.  band energies     occupation 
+      1     -73.3849      1.00000
+      2     -73.3849      1.00000
+      3     -40.1670      1.00000
+      4     -40.1670      1.00000
+      5     -40.1554      1.00000
+      6     -40.1554      1.00000
+      7     -40.1333      1.00000
+      8     -40.1333      1.00000
+      9       0.5449      1.00000
+     10       0.5449      1.00000
+     11       4.8760      0.00000
+     12       4.8760      0.00000
+     13       5.8050      0.00000
+     14       5.8050      0.00000
+     15      11.4425      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
+-79.859  21.327   0.000   0.000   0.000   0.000   0.000   0.000
+ 21.327 -24.578   0.000   0.000   0.000   0.000   0.000   0.000
+  0.000   0.000 -54.184   0.000   0.000  10.194   0.000   0.000
+  0.000   0.000   0.000 -54.176   0.000   0.000  10.189   0.000
+  0.000   0.000   0.000   0.000 -54.184   0.000   0.000  10.194
+  0.000   0.000  10.194   0.000   0.000   6.928   0.000   0.000
+  0.000   0.000   0.000  10.189   0.000   0.000   6.930   0.000
+  0.000   0.000   0.000   0.000  10.194   0.000   0.000   6.928
+  0.000   0.000   0.000   0.000   0.000   0.000   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
+-79.860  21.326   0.000   0.000   0.000   0.000   0.000   0.000
+ 21.326 -24.578   0.000   0.000   0.000   0.000   0.000   0.000
+  0.000   0.000 -54.184   0.000   0.000  10.193   0.000   0.000
+  0.000   0.000   0.000 -54.176   0.000   0.000  10.188   0.000
+  0.000   0.000   0.000   0.000 -54.184   0.000   0.000  10.193
+  0.000   0.000  10.193   0.000   0.000   6.928   0.000   0.000
+  0.000   0.000   0.000  10.188   0.000   0.000   6.929   0.000
+  0.000   0.000   0.000   0.000  10.193   0.000   0.000   6.928
+  0.000   0.000   0.000   0.000   0.000   0.000   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  -0.002   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001   0.000   0.000
+ -0.002   1.127   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  -0.001   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   2.001   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   0.029   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   0.034   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   0.029  -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   0.001   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    0.73: real time    0.46
+    FORLOC:  cpu time    0.01: real time    0.01
+    FORNL :  cpu time    7.80: real time    1.98
+    STRESS:  cpu time   23.08: real time    5.88
+    FORHAR:  cpu time    0.04: real time    0.04
+    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    64.91074    64.91074    64.91074
+  Ewald    -493.62025  -493.62024  -489.24039     0.00000     0.00000     0.00000
+  Hartree   400.17504   400.17504   406.13208     0.00000     0.00000     0.00000
+  E(xc)    -138.30876  -138.30881  -138.29221    -0.00004     0.00000     0.00000
+  Local      31.17593    31.17589    19.53885    -0.00001     0.00000     0.00000
+  n-local  -341.92231  -342.42717  -342.05180     3.14365    -0.41674    -0.42122
+  augment    40.32839    40.32840    40.50517     0.00000     0.00000     0.00000
+  Kinetic   438.04477   436.93173   438.50148     6.26211    -1.39084    -1.18436
+  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
+  -------------------------------------------------------------------------------------
+  Total      -0.02544    -0.02544     0.00390     0.00000     0.00000     0.00000
+  in kB      -0.91192    -0.91192     0.13989     0.00000     0.00000     0.00000
+  external pressure =       -0.56 kB  Pullay stress =        0.00 kB
+
+
+ VOLUME and BASIS-vectors are now :
+ -----------------------------------------------------------------------------
+  energy-cutoff  :      700.00
+  volume of cell :       44.70
+      direct lattice vectors                 reciprocal lattice vectors
+     3.167471906  0.000000000  0.000000000     0.315709193  0.182274788  0.000000000
+    -1.583735953  2.743111136  0.000000000     0.000000000  0.364549575  0.000000000
+     0.000000000  0.000000000  5.144201984     0.000000000  0.000000000  0.194393611
+
+  length of vectors
+     3.167471906  3.167471906  5.144201984     0.364549575  0.364549575  0.194393611
+
+
+ FORCES acting on ions
+    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
+ -----------------------------------------------------------------------------------------------
+   0.491E-05 -.150E-03 0.110E-10   -.174E-05 -.212E-05 -.215E-13   -.694E-17 0.867E-18 0.000E+00   -.180E-07 0.377E-06 -.513E-12
+   0.252E-03 0.150E-03 -.194E-10   0.174E-05 0.212E-05 0.215E-13   0.867E-17 -.867E-18 0.000E+00   -.549E-06 -.377E-06 0.694E-12
+ -----------------------------------------------------------------------------------------------
+   0.257E-03 -.102E-10 -.844E-11   0.471E-14 0.123E-14 0.000E+00   0.173E-17 0.000E+00 0.000E+00   -.567E-06 0.563E-11 0.181E-12
+ 
+ 
+ POSITION                                       TOTAL-FORCE (eV/Angst)
+ -----------------------------------------------------------------------------------
+      0.00000      1.82874      1.28605         0.000000      0.000000      0.000000
+      1.58374      0.91437      3.85815         0.000000      0.000000      0.000000
+ -----------------------------------------------------------------------------------
+    total drift:                                0.000256      0.000000      0.000000
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
+  ---------------------------------------------------
+  free  energy   TOTEN  =        -3.165176 eV
+
+  energy  without entropy=       -3.160722  energy(sigma->0) =       -3.162949
+ 
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+    POTLOK:  cpu time    0.43: real time    0.43
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+  
+ reached required accuracy - stopping structural energy minimisation
+ writing wavefunctions
+     LOOP+:  cpu time  397.97: real time  107.42
+    4ORBIT:  cpu time    0.00: real time    0.00
+
+ total amount of memory used by VASP on root node    62757. kBytes
+========================================================================
+
+   base      :      30000. kBytes
+   nonlr-proj:        810. kBytes
+   fftplans  :       5928. kBytes
+   grid      :      14905. kBytes
+   one-center:         32. kBytes
+   wavefun   :      11082. kBytes
+ 
+  
+  
+ General timing and accounting informations for this job:
+ ========================================================
+  
+                  Total CPU time used (sec):      401.561
+                            User time (sec):      382.796
+                          System time (sec):       18.765
+                         Elapsed time (sec):      109.107
+  
+                   Maximum memory used (kb):       82744.
+                   Average memory used (kb):           0.
+  
+                          Minor page faults:      2392347
+                          Major page faults:            0
+                 Voluntary context switches:         2490