vasputils 0.0.0 → 0.0.1

data/test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/OUTCAR

@@ -1,1436 +0,0 @@
- vasp.4.6.31 08Feb07 complex 
- executed on             LinuxIFC date 2010.11.30  18:24:43
- serial version
-
-
---------------------------------------------------------------------------------------------------------
-
-
- INCAR:
- POTCAR:   PAW_GGA Li_sv 23Jan2001                
- POTCAR:   PAW_GGA N 31May2000                    
- POTCAR:   PAW_GGA Li_sv 23Jan2001                
-   VRHFIN =Li: 1s2s2p                                                           
-   LEXCH  = 91                                                                  
-   EATOM  =   203.0979 eV,   14.9273 Ry                                         
-                                                                                
-   TITEL  = PAW_GGA Li_sv 23Jan2001                                             
-   LULTRA =        F    use ultrasoft PP ?                                      
-   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
-   RPACOR =     .000    partial core radius                                     
-   POMASS =    7.010; ZVAL   =    3.000    mass and valenz                      
-   RCORE  =    2.050    outmost cutoff radius                                   
-   RWIGS  =    2.050; RWIGS  =    1.085    wigner-seitz radius (au A)           
-   ENMAX  =  271.798; ENMIN  =  203.849 eV                                      
-   ICORE  =        2    local potential                                         
-   LCOR   =        T    correct aug charges                                     
-   LPAW   =        T    paw PP                                                  
-   EAUG   =  428.394                                                            
-   RMAX   =    2.797    core radius for proj-oper                               
-   RAUG   =    1.300    factor for augmentation sphere                          
-   RDEP   =    2.094    radius for radial grids                                 
-   RDEPT  =    1.550    core radius for aug-charge                              
-   QCUT   =   -4.470; QGAM   =    8.939    optimization parameters              
-                                                                                
-   Description                                                                  
-     l     E      TYP  RCUT    TYP  RCUT                                        
-     0   .000     23  1.550                                                     
-     0   .000     23  2.050                                                     
-     0   .000     23  1.550                                                     
-     0   .000     23  2.050                                                     
-     1  -.200     23  2.050                                                     
-     1  1.500     23  2.050                                                     
-     2   .000      7  1.550                                                     
-  local pseudopotential read in
-  atomic valenz-charges read in
-  non local Contribution for L=           0  read in
-    real space projection operators read in
-  non local Contribution for L=           0  read in
-    real space projection operators read in
-  non local Contribution for L=           1  read in
-    real space projection operators read in
-  non local Contribution for L=           1  read in
-    real space projection operators read in
-    PAW grid and wavefunctions read in
- 
-   number of l-projection  operators is LMAX  =           4
-   number of lm-projection operators is LMMAX =           8
- 
- POTCAR:   PAW_GGA N 31May2000                    
-   VRHFIN =N: s2p3                                                              
-   LEXCH  = 91                                                                  
-   EATOM  =   265.0126 eV,   19.4779 Ry                                         
-                                                                                
-   TITEL  = PAW_GGA N 31May2000                                                 
-   LULTRA =        F    use ultrasoft PP ?                                      
-   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
-   RPACOR =     .000    partial core radius                                     
-   POMASS =   14.001; ZVAL   =    5.000    mass and valenz                      
-   RCORE  =    1.500    outmost cutoff radius                                   
-   RWIGS  =    1.400; RWIGS  =     .741    wigner-seitz radius (au A)           
-   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
-   ICORE  =        2    local potential                                         
-   LCOR   =        T    correct aug charges                                     
-   LPAW   =        T    paw PP                                                  
-   EAUG   =  555.011                                                            
-   DEXC   =     .000                                                            
-   RMAX   =    2.247    core radius for proj-oper                               
-   RAUG   =    1.300    factor for augmentation sphere                          
-   RDEP   =    1.514    core radius for depl-charge                             
-   QCUT   =   -5.562; QGAM   =   11.124    optimization parameters              
-                                                                                
-   Description                                                                  
-     l     E      TYP  RCUT    TYP  RCUT                                        
-     0   .000     23  1.200                                                     
-     0   .000     23  1.200                                                     
-     1   .000     23  1.500                                                     
-     1   .700     23  1.500                                                     
-     2   .000      7  1.500                                                     
-  local pseudopotential read in
-  atomic valenz-charges read in
-  non local Contribution for L=           0  read in
-    real space projection operators read in
-  non local Contribution for L=           0  read in
-    real space projection operators read in
-  non local Contribution for L=           1  read in
-    real space projection operators read in
-  non local Contribution for L=           1  read in
-    real space projection operators read in
-    PAW grid and wavefunctions read in
- 
-   number of l-projection  operators is LMAX  =           4
-   number of lm-projection operators is LMMAX =           8
- 
-
- ----------------------------------------------------------------------------- 
-|                                                                             |
-|  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         = 18.33
- optimisation between [QCUT,QGAM] = [ 10.08, 25.48] = [ 28.46,181.79] Ry 
- Optimized for a Real-space Cutoff    1.10 Angstroem
-
-   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
-   0      8    10.082     5.438    0.90E-05    0.22E-05    0.15E-07
-   0      8    10.082    24.328    0.12E-03    0.84E-05    0.77E-07
-   1      8    10.082     4.148    0.16E-03    0.60E-03    0.48E-06
-   1      8    10.082    13.052    0.17E-03    0.72E-03    0.57E-06
- Optimization of the real space projectors (new method)
-
- maximal supplied QI-value         = 25.13
- optimisation between [QCUT,QGAM] = [ 10.05, 25.38] = [ 28.30,180.45] Ry 
- Optimized for a Real-space Cutoff    1.21 Angstroem
-
-   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
-   0      9    10.053     4.485    0.21E-04    0.48E-05    0.37E-07
-   0      9    10.053    37.800    0.32E-04    0.22E-04    0.21E-06
-   1      9    10.053     2.485    0.86E-06    0.37E-05    0.57E-07
-   1      9    10.053     4.253    0.33E-03    0.18E-03    0.13E-05
- PAW_GGA Li_sv 23Jan2001                :
- energy of atom  1       EATOM= -203.0979
- kinetic energy error for atom=    0.0051 (will be added to EATOM!!)
- PAW_GGA N 31May2000                    :
- energy of atom  2       EATOM= -265.0126
- kinetic energy error for atom=    0.0734 (will be added to EATOM!!)
- 
- EXHCAR: internal setup
- exchange correlation table for  LEXCH =        7
-   RHO(1)=    0.500       N(1)  =     2000
-   RHO(2)=  100.500       N(2)  =     4000
- 
- POSCAR: Untitled (VASP)                         
-  positions in direct lattice
-  No initial velocities read in
- 
-
-
---------------------------------------------------------------------------------------------------------
-
-
- ion  position               nearest neighbor table
-   1  0.000  0.000  0.500-   4 1.94   4 1.94
-   2  0.333  0.667  0.000-   3 2.11   4 2.11   4 2.11   4 2.11   3 2.11   3 2.11
-   3  0.667  0.333  0.000-   2 2.11   4 2.11   4 2.11   4 2.11   2 2.11   2 2.11
-   4  0.000  0.000  0.000-   1 1.94   1 1.94   2 2.11   3 2.11   3 2.11   2 2.11   3 2.11   2 2.11
-
- 
-  LATTYP: Found a hexagonal cell.
- ALAT       =     3.6510000000
- C/A-ratio  =     1.0649137223
-  
-  Lattice vectors:
-  
- A1 = (   3.6510000000,   0.0000000000,   0.0000000000)
- A2 = (  -1.8255000000,   3.1618587492,   0.0000000000)
- A3 = (   0.0000000000,   0.0000000000,   3.8880000000)
- 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 24 operations were pure point group operations)
- out of a pool of 24 trial point group operations.
-
-
-The static configuration has the point symmetry D_6h.
-
-Analysis of symmetry for dynamics (positions and initial velocities):
-
- Subroutine DYNSYM returns: Found 24 space group operations
- (whereof 24 operations were pure point group operations)
- out of a pool of 24 trial space group operations
- (whereof 24 operations were pure point group operations)
- and found also     1 'primitive' translations
-
-
-The dynamic configuration has the point symmetry D_6h.
-
-Analysis of constrained symmetry for selective dynamics:
-
- Subroutine DYNSYM returns: Found 24 space group operations
- (whereof 24 operations were pure point group operations)
- out of a pool of 24 trial space group operations
- (whereof 24 operations were pure point group operations)
- and found also     1 'primitive' translations
-
-
-The constrained configuration has the point symmetry D_6h.
- 
- 
- KPOINTS: Automatic mesh                          
-
-Automatic generation of k-mesh.
- 
- Subroutine IBZKPT returns following result:
- ===========================================
- 
- Found     15 irreducible k-points:
- 
- Following reciprocal coordinates:
-            Coordinates               Weight
-  0.000000  0.000000  0.000000      1.000000
-  0.200000  0.000000  0.000000      6.000000
-  0.400000  0.000000  0.000000      6.000000
-  0.200000  0.200000  0.000000      6.000000
-  0.400000  0.200000  0.000000      6.000000
-  0.000000  0.000000  0.200000      2.000000
-  0.200000  0.000000  0.200000     12.000000
-  0.400000  0.000000  0.200000     12.000000
-  0.200000  0.200000  0.200000     12.000000
-  0.400000  0.200000  0.200000     12.000000
-  0.000000  0.000000  0.400000      2.000000
-  0.200000  0.000000  0.400000     12.000000
-  0.400000  0.000000  0.400000     12.000000
-  0.200000  0.200000  0.400000     12.000000
-  0.400000  0.200000  0.400000     12.000000
- 
- Following cartesian coordinates:
-            Coordinates               Weight
-  0.000000  0.000000  0.000000      1.000000
-  0.054780  0.031627  0.000000      6.000000
-  0.109559  0.063254  0.000000      6.000000
-  0.054780  0.094881  0.000000      6.000000
-  0.109559  0.126508  0.000000      6.000000
-  0.000000  0.000000  0.051440      2.000000
-  0.054780  0.031627  0.051440     12.000000
-  0.109559  0.063254  0.051440     12.000000
-  0.054780  0.094881  0.051440     12.000000
-  0.109559  0.126508  0.051440     12.000000
-  0.000000  0.000000  0.102881      2.000000
-  0.054780  0.031627  0.102881     12.000000
-  0.109559  0.063254  0.102881     12.000000
-  0.054780  0.094881  0.102881     12.000000
-  0.109559  0.126508  0.102881     12.000000
- 
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
- Dimension of arrays:
-   k-Points           NKPTS =     15   number of bands    NBANDS=     11
-   number of dos      NEDOS =    301   number of ions     NIONS =      4
-   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
-   total plane-waves  NPLWV =  54432
-   max r-space proj   IRMAX =   8979   max aug-charges    IRDMAX=   4278
-   dimension x,y,z NGX =    36 NGY =   36 NGZ =   42
-   dimension x,y,z NGXF=    40 NGYF=   40 NGZF=   42
-   support grid    NGXF=    40 NGYF=   40 NGZF=   42
-   ions per type =               3   1
- NGX,Y,Z   is equivalent  to a cutoff of  16.39, 16.39, 17.96 a.u.
- NGXF,Y,Z  is equivalent  to a cutoff of  18.21, 18.21, 17.96 a.u.
-
-
- I would recommend the setting:
-   dimension x,y,z NGX =    24 NGY =   24 NGZ =   25
- SYSTEM =  Untitled (VASP)                         
- POSCAR =  Untitled (VASP)                         
-
- Startparameter for this run:
-   NWRITE =      2    write-flag & timer
-   PREC   = high      medium, high low
-   ISTART =      0    job   : 0-new  1-cont  2-samecut
-   ICHARG =      1    charge: 1-file 2-atom 10-const
-   ISPIN  =      1    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  =  400.0 eV  29.40 Ry    5.42 a.u.   5.95  5.95  6.34*2*pi/ulx,y,z
-   ENINI  =  400.0     initial cutoff
-   ENAUG  =  555.0 eV  augmentation charge cutoff
-   NELM   =     60;   NELMIN=  2; NELMDL=  0     # of ELM steps 
-   EDIFF  = 0.1E-04   stopping-criterion for ELM
-   LREAL  =      T    real-space projection
-   LCOMPAT=      F    compatible to vasp.4.4
-   LREAL_COMPAT= F    compatible to vasp.4.5.1-3
-   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
-   LMAXPAW     = -100 max onsite density
-   LMAXMIX     =    2 max onsite mixed and CHGCAR
-   VOSKOWN=      1    Vosko Wilk Nusair interpolation
-   ROPT   =   -0.00040  -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   =      2    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  =   0.50    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=  -0.305E-27a.u.
-   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
-   PSTRESS=    0.0 pullay stress
-
-  Mass of Ions in am
-   POMASS =   7.01 14.00
-  Ionic Valenz
-   ZVAL   =   3.00  5.00
-  Atomic Wigner-Seitz radii
-   RWIGS  =  -1.00 -1.00
-   NELECT =      14.0000    total number of electrons
-   NUPDOWN=      -1.0000    fix difference up-down
-
- DOS related values:
-   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
-   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
-   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 =  0.23E-06  absolut break condition
-   DEPER  =   0.30     relativ break condition  
-
-   TIME   =   0.10     timestep for ELM
-
-  volume/ion in A,a.u.               =      11.22        75.72
-  Fermi-wavevector in a.u.,eV,Ry     =   1.110258 16.771538  1.232673
-
- Second variation
-   LSECVAR=     F    do a second variation
- 
- Write flags
-   LWAVE  =      T    write WAVECAR
-   LCHARG =      T    write CHGCAR
-   LVTOT  =      F    write LOCPOT, local potential
-   LELF   =      F    write electronic localiz. function (ELF)
-   LORBIT =      0    0 simple, 1 ext, 2 COOP (PROOUT)
-
-
- Dipole corrections
-   IDIPOL =      0    1-x, 2-y, 3-z
-   LDIPOL =      F    correct potential
-
-
-
---------------------------------------------------------------------------------------------------------
-
-
- conjugate gradient relaxation of ions
-   using selective dynamics as specified on POSCAR
- charge density will be updated during run
- non-spin polarized calculation
- Variant of blocked Davidson
- Davidson routine will perform the subspace rotation
- performe 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            4
- 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  :      400.00
-  volume of cell :       44.88
-      direct lattice vectors                 reciprocal lattice vectors
-     3.651000000  0.000000000  0.000000000     0.273897562  0.158134831  0.000000000
-    -1.825500000  3.161858749  0.000000000     0.000000000  0.316269663  0.000000000
-     0.000000000  0.000000000  3.888000000     0.000000000  0.000000000  0.257201646
-
-  length of vectors
-     3.651000000  3.651000000  3.888000000     0.316269663  0.316269663  0.257201646
-
-
- 
- k-points in units of 2pi/SCALE and weight: Automatic mesh                          
-   0.00000000  0.00000000  0.00000000       0.008
-   0.05477951  0.03162697  0.00000000       0.048
-   0.10955902  0.06325393  0.00000000       0.048
-   0.05477951  0.09488090  0.00000000       0.048
-   0.10955902  0.12650787  0.00000000       0.048
-   0.00000000  0.00000000  0.05144033       0.016
-   0.05477951  0.03162697  0.05144033       0.096
-   0.10955902  0.06325393  0.05144033       0.096
-   0.05477951  0.09488090  0.05144033       0.096
-   0.10955902  0.12650787  0.05144033       0.096
-   0.00000000  0.00000000  0.10288066       0.016
-   0.05477951  0.03162697  0.10288066       0.096
-   0.10955902  0.06325393  0.10288066       0.096
-   0.05477951  0.09488090  0.10288066       0.096
-   0.10955902  0.12650787  0.10288066       0.096
- 
- k-points in reciprocal lattice and weights: Automatic mesh                          
-   0.00000000  0.00000000  0.00000000       0.008
-   0.20000000  0.00000000  0.00000000       0.048
-   0.40000000  0.00000000  0.00000000       0.048
-   0.20000000  0.20000000  0.00000000       0.048
-   0.40000000  0.20000000  0.00000000       0.048
-   0.00000000  0.00000000  0.20000000       0.016
-   0.20000000  0.00000000  0.20000000       0.096
-   0.40000000  0.00000000  0.20000000       0.096
-   0.20000000  0.20000000  0.20000000       0.096
-   0.40000000  0.20000000  0.20000000       0.096
-   0.00000000  0.00000000  0.40000000       0.016
-   0.20000000  0.00000000  0.40000000       0.096
-   0.40000000  0.00000000  0.40000000       0.096
-   0.20000000  0.20000000  0.40000000       0.096
-   0.40000000  0.20000000  0.40000000       0.096
- 
- position of ions in fractional coordinates (direct lattice) 
-   0.00000000  0.00000000  0.50000000
-   0.33333333  0.66666667  0.00000000
-   0.66666667  0.33333333  0.00000000
-   0.00000000  0.00000000  0.00000000
- 
- position of ions in cartesian coordinates  (Angst):
-   0.00000000  0.00000000  1.94400000
-   0.00000000  2.10790583  0.00000000
-   1.82550000  1.05395292  0.00000000
-   0.00000000  0.00000000  0.00000000
- 
-
-
---------------------------------------------------------------------------------------------------------
-
-
- k-point  1 :  0.00000.00000.0000  plane waves:    799
- k-point  2 :  0.20000.00000.0000  plane waves:    808
- k-point  3 :  0.40000.00000.0000  plane waves:    820
- k-point  4 :  0.20000.20000.0000  plane waves:    816
- k-point  5 :  0.40000.20000.0000  plane waves:    832
- k-point  6 :  0.00000.00000.2000  plane waves:    811
- k-point  7 :  0.20000.00000.2000  plane waves:    813
- k-point  8 :  0.40000.00000.2000  plane waves:    811
- k-point  9 :  0.20000.20000.2000  plane waves:    818
- k-point 10 :  0.40000.20000.2000  plane waves:    825
- k-point 11 :  0.00000.00000.4000  plane waves:    798
- k-point 12 :  0.20000.00000.4000  plane waves:    806
- k-point 13 :  0.40000.00000.4000  plane waves:    814
- k-point 14 :  0.20000.20000.4000  plane waves:    816
- k-point 15 :  0.40000.20000.4000  plane waves:    821
-
- maximum number of plane-waves:    832
- maximal index in each direction: 
-   IXMAX=  5   IYMAX=  5   IZMAX=  6
-   IXMIN= -6   IYMIN= -6   IZMIN= -6
-
- NGX is ok and might be reduce to  24
- NGY is ok and might be reduce to  24
- NGZ is ok and might be reduce to  26
- For storing wavefunctions    2.15 MBYTES are necessary
- For predicting wavefunctions    0.92 MBYTES are necessary
-Broyden mixing: mesh for mixing (old mesh)
-   NGX = 11   NGY = 11   NGZ = 13
-  (NGX  = 40   NGY  = 40   NGZ  = 42)
- gives a total of   1573 points
- initial charge density was supplied:
- charge density of overlapping atoms calculated
- number of electron   14.0000000 magnetization 
- keeping initial charge density in first step
-
-
---------------------------------------------------------------------------------------------------------
-
-
- Maximum index for non-local projection operator         8635
- Maximum index for augmentation-charges         3967 (set IRDMAX)
-
-
---------------------------------------------------------------------------------------------------------
-
-
- First call to EWALD:  gamma=   0.499
- Maximum number of real-space cells 3x 3x 3
- Maximum number of reciprocal cells 3x 3x 3
-
-    FEWALD:  VPU time    0.00: CPU time    0.00
-
-
------------------------------------------ Iteration    1(   1)  ---------------------------------------
-
-
-    POTLOK:  VPU time    0.10: CPU time    0.10
-    SETDIJ:  VPU time    0.01: CPU time    0.01
-    EDDAV :  VPU time    5.37: CPU time    5.37
-    DOS   :  VPU time    0.00: CPU time    0.00
-    ------------------------------------------
-      LOOP:  VPU time    5.48: CPU time    5.48
-
- eigenvalue-minimisations  :   330
- total energy-change (2. order) : 0.6417161E+02  (-0.7385601E+03)
- number of electron   14.0000000 magnetization 
- augmentation part    14.0000000 magnetization 
-
- Free energy of the ion-electron system (eV)
-  ---------------------------------------------------
-  alpha Z        PSCENC =        35.67025997
-  Ewald energy   TEWEN  =      -415.66973263
-  -1/2 Hartree   DENC   =      -169.03877593
-  -V(xc)+E(xc)   XCENC  =        53.03593714
-  PAW double counting   =       283.13993436     -356.00879020
-  entropy T*S    EENTRO =        -0.00492590
-  eigenvalues    EBANDS =      -241.16988776
-  atomic energy  EATOM  =       874.21759459
-  ---------------------------------------------------
-  free energy    TOTEN  =        64.17161363 eV
-
-  energy without entropy =       64.17653954  energy(sigma->0) =       64.17407658
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
------------------------------------------ Iteration    1(   2)  ---------------------------------------
-
-
-    EDDAV :  VPU time    5.73: CPU time    5.73
-    DOS   :  VPU time    0.00: CPU time    0.00
-    ------------------------------------------
-      LOOP:  VPU time    5.73: CPU time    5.73
-
- eigenvalue-minimisations  :   361
- total energy-change (2. order) :-0.7595454E+02  (-0.6917376E+02)
- number of electron   14.0000000 magnetization 
- augmentation part    14.0000000 magnetization 
-
- Free energy of the ion-electron system (eV)
-  ---------------------------------------------------
-  alpha Z        PSCENC =        35.67025997
-  Ewald energy   TEWEN  =      -415.66973263
-  -1/2 Hartree   DENC   =      -169.03877593
-  -V(xc)+E(xc)   XCENC  =        53.03593714
-  PAW double counting   =       283.13993436     -356.00879020
-  entropy T*S    EENTRO =         0.00000000
-  eigenvalues    EBANDS =      -317.12935498
-  atomic energy  EATOM  =       874.21759459
-  ---------------------------------------------------
-  free energy    TOTEN  =       -11.78292768 eV
-
-  energy without entropy =      -11.78292768  energy(sigma->0) =      -11.78292768
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
------------------------------------------ Iteration    1(   3)  ---------------------------------------
-
-
-    EDDAV :  VPU time    6.21: CPU time    6.21
-    DOS   :  VPU time    0.00: CPU time    0.00
-    ------------------------------------------
-      LOOP:  VPU time    6.21: CPU time    6.21
-
- eigenvalue-minimisations  :   402
- total energy-change (2. order) :-0.7783831E+01  (-0.7725892E+01)
- number of electron   14.0000000 magnetization 
- augmentation part    14.0000000 magnetization 
-
- Free energy of the ion-electron system (eV)
-  ---------------------------------------------------
-  alpha Z        PSCENC =        35.67025997
-  Ewald energy   TEWEN  =      -415.66973263
-  -1/2 Hartree   DENC   =      -169.03877593
-  -V(xc)+E(xc)   XCENC  =        53.03593714
-  PAW double counting   =       283.13993436     -356.00879020
-  entropy T*S    EENTRO =         0.00000000
-  eigenvalues    EBANDS =      -324.91318637
-  atomic energy  EATOM  =       874.21759459
-  ---------------------------------------------------
-  free energy    TOTEN  =       -19.56675908 eV
-
-  energy without entropy =      -19.56675908  energy(sigma->0) =      -19.56675908
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
------------------------------------------ Iteration    1(   4)  ---------------------------------------
-
-
-    EDDAV :  VPU time    5.83: CPU time    5.83
-    DOS   :  VPU time    0.00: CPU time    0.00
-    ------------------------------------------
-      LOOP:  VPU time    5.83: CPU time    5.83
-
- eigenvalue-minimisations  :   369
- total energy-change (2. order) :-0.1761451E+00  (-0.1759363E+00)
- number of electron   14.0000000 magnetization 
- augmentation part    14.0000000 magnetization 
-
- Free energy of the ion-electron system (eV)
-  ---------------------------------------------------
-  alpha Z        PSCENC =        35.67025997
-  Ewald energy   TEWEN  =      -415.66973263
-  -1/2 Hartree   DENC   =      -169.03877593
-  -V(xc)+E(xc)   XCENC  =        53.03593714
-  PAW double counting   =       283.13993436     -356.00879020
-  entropy T*S    EENTRO =         0.00000000
-  eigenvalues    EBANDS =      -325.08933144
-  atomic energy  EATOM  =       874.21759459
-  ---------------------------------------------------
-  free energy    TOTEN  =       -19.74290414 eV
-
-  energy without entropy =      -19.74290414  energy(sigma->0) =      -19.74290414
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
------------------------------------------ Iteration    1(   5)  ---------------------------------------
-
-
-    EDDAV :  VPU time    5.93: CPU time    5.93
-    DOS   :  VPU time    0.00: CPU time    0.00
-    CHARGE:  VPU time    0.33: CPU time    0.33
-    MIXING:  VPU time    0.00: CPU time    0.00
-    ------------------------------------------
-      LOOP:  VPU time    6.26: CPU time    6.26
-
- eigenvalue-minimisations  :   378
- total energy-change (2. order) :-0.2190157E-02  (-0.2189949E-02)
- number of electron   14.0000043 magnetization 
- augmentation part     4.1498513 magnetization 
-
- Broyden mixing:
-  rms(total) = 0.98866E+00    rms(broyden)= 0.98789E+00
-  rms(prec ) = 0.31917E+01
-  weight for this iteration     100.00
-
- Free energy of the ion-electron system (eV)
-  ---------------------------------------------------
-  alpha Z        PSCENC =        35.67025997
-  Ewald energy   TEWEN  =      -415.66973263
-  -1/2 Hartree   DENC   =      -169.03877593
-  -V(xc)+E(xc)   XCENC  =        53.03593714
-  PAW double counting   =       283.13993436     -356.00879020
-  entropy T*S    EENTRO =         0.00000000
-  eigenvalues    EBANDS =      -325.09152159
-  atomic energy  EATOM  =       874.21759459
-  ---------------------------------------------------
-  free energy    TOTEN  =       -19.74509430 eV
-
-  energy without entropy =      -19.74509430  energy(sigma->0) =      -19.74509430
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
------------------------------------------ Iteration    1(   6)  ---------------------------------------
-
-
-    POTLOK:  VPU time    0.10: CPU time    0.10
-    SETDIJ:  VPU time    0.01: CPU time    0.01
-    EDDAV :  VPU time    5.64: CPU time    5.64
-    DOS   :  VPU time    0.00: CPU time    0.00
-    CHARGE:  VPU time    0.33: CPU time    0.33
-    MIXING:  VPU time    0.00: CPU time    0.00
-    ------------------------------------------
-      LOOP:  VPU time    6.09: CPU time    6.09
-
- eigenvalue-minimisations  :   354
- total energy-change (2. order) : 0.3892520E+01  (-0.2804809E+01)
- number of electron   14.0000040 magnetization 
- augmentation part     3.9626336 magnetization 
-
- Broyden mixing:
-  rms(total) = 0.47838E+00    rms(broyden)= 0.47719E+00
-  rms(prec ) = 0.10246E+01
-  weight for this iteration     100.00
-
- eigenvalues of (default mixing * dielectric matrix)
-  average eigenvalue GAMMA=   0.6872
-  0.6872
-
- Free energy of the ion-electron system (eV)
-  ---------------------------------------------------
-  alpha Z        PSCENC =        35.67025997
-  Ewald energy   TEWEN  =      -415.66973263
-  -1/2 Hartree   DENC   =      -193.83262180
-  -V(xc)+E(xc)   XCENC  =        54.65394052
-  PAW double counting   =       331.70398145     -404.79128423
-  entropy T*S    EENTRO =         0.00000000
-  eigenvalues    EBANDS =      -297.80471244
-  atomic energy  EATOM  =       874.21759459
-  ---------------------------------------------------
-  free energy    TOTEN  =       -15.85257458 eV
-
-  energy without entropy =      -15.85257458  energy(sigma->0) =      -15.85257458
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
------------------------------------------ Iteration    1(   7)  ---------------------------------------
-
-
-    POTLOK:  VPU time    0.10: CPU time    0.10
-    SETDIJ:  VPU time    0.01: CPU time    0.01
-    EDDAV :  VPU time    5.48: CPU time    5.48
-    DOS   :  VPU time    0.00: CPU time    0.00
-    CHARGE:  VPU time    0.32: CPU time    0.33
-    MIXING:  VPU time    0.00: CPU time    0.00
-    ------------------------------------------
-      LOOP:  VPU time    5.92: CPU time    5.93
-
- eigenvalue-minimisations  :   339
- total energy-change (2. order) : 0.1741105E+00  (-0.1173720E+00)
- number of electron   14.0000041 magnetization 
- augmentation part     3.9846062 magnetization 
-
- Broyden mixing:
-  rms(total) = 0.20150E+00    rms(broyden)= 0.20150E+00
-  rms(prec ) = 0.50119E+00
-  weight for this iteration     100.00
-
- eigenvalues of (default mixing * dielectric matrix)
-  average eigenvalue GAMMA=   1.8415
-  0.8204  2.8626
-
- Free energy of the ion-electron system (eV)
-  ---------------------------------------------------
-  alpha Z        PSCENC =        35.67025997
-  Ewald energy   TEWEN  =      -415.66973263
-  -1/2 Hartree   DENC   =      -189.91075728
-  -V(xc)+E(xc)   XCENC  =        54.28748646
-  PAW double counting   =       329.91354695     -403.14964944
-  entropy T*S    EENTRO =         0.00000000
-  eigenvalues    EBANDS =      -301.03721264
-  atomic energy  EATOM  =       874.21759459
-  ---------------------------------------------------
-  free energy    TOTEN  =       -15.67846403 eV
-
-  energy without entropy =      -15.67846403  energy(sigma->0) =      -15.67846403
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
------------------------------------------ Iteration    1(   8)  ---------------------------------------
-
-
-    POTLOK:  VPU time    0.10: CPU time    0.10
-    SETDIJ:  VPU time    0.01: CPU time    0.01
-    EDDAV :  VPU time    5.93: CPU time    5.93
-    DOS   :  VPU time    0.00: CPU time    0.00
-    CHARGE:  VPU time    0.33: CPU time    0.33
-    MIXING:  VPU time    0.00: CPU time    0.00
-    ------------------------------------------
-      LOOP:  VPU time    6.38: CPU time    6.38
-
- eigenvalue-minimisations  :   378
- total energy-change (2. order) : 0.1926915E-01  (-0.5667907E-01)
- number of electron   14.0000041 magnetization 
- augmentation part     3.9777476 magnetization 
-
- Broyden mixing:
-  rms(total) = 0.10530E+00    rms(broyden)= 0.10522E+00
-  rms(prec ) = 0.20258E+00
-  weight for this iteration     100.00
-
- eigenvalues of (default mixing * dielectric matrix)
-  average eigenvalue GAMMA=   1.3830
-  0.8443  1.1810  2.1236
-
- Free energy of the ion-electron system (eV)
-  ---------------------------------------------------
-  alpha Z        PSCENC =        35.67025997
-  Ewald energy   TEWEN  =      -415.66973263
-  -1/2 Hartree   DENC   =      -192.91580880
-  -V(xc)+E(xc)   XCENC  =        54.25371519
-  PAW double counting   =       347.48441572     -420.86867251
-  entropy T*S    EENTRO =         0.00000000
-  eigenvalues    EBANDS =      -297.83096641
-  atomic energy  EATOM  =       874.21759459
-  ---------------------------------------------------
-  free energy    TOTEN  =       -15.65919488 eV
-
-  energy without entropy =      -15.65919488  energy(sigma->0) =      -15.65919488
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
------------------------------------------ Iteration    1(   9)  ---------------------------------------
-
-
-    POTLOK:  VPU time    0.10: CPU time    0.10
-    SETDIJ:  VPU time    0.01: CPU time    0.01
-    EDDAV :  VPU time    5.64: CPU time    5.64
-    DOS   :  VPU time    0.00: CPU time    0.00
-    CHARGE:  VPU time    0.33: CPU time    0.33
-    MIXING:  VPU time    0.00: CPU time    0.00
-    ------------------------------------------
-      LOOP:  VPU time    6.10: CPU time    6.09
-
- eigenvalue-minimisations  :   354
- total energy-change (2. order) : 0.1709503E-01  (-0.8172135E-02)
- number of electron   14.0000041 magnetization 
- augmentation part     3.9735393 magnetization 
-
- Broyden mixing:
-  rms(total) = 0.26618E-01    rms(broyden)= 0.26572E-01
-  rms(prec ) = 0.65399E-01
-  weight for this iteration     100.00
-
- eigenvalues of (default mixing * dielectric matrix)
-  average eigenvalue GAMMA=   1.7548
-  0.9090  0.9090  2.6007  2.6007
-
- Free energy of the ion-electron system (eV)
-  ---------------------------------------------------
-  alpha Z        PSCENC =        35.67025997
-  Ewald energy   TEWEN  =      -415.66973263
-  -1/2 Hartree   DENC   =      -192.73205222
-  -V(xc)+E(xc)   XCENC  =        54.29239422
-  PAW double counting   =       343.22736087     -416.46103878
-  entropy T*S    EENTRO =         0.00000000
-  eigenvalues    EBANDS =      -298.18688586
-  atomic energy  EATOM  =       874.21759459
-  ---------------------------------------------------
-  free energy    TOTEN  =       -15.64209986 eV
-
-  energy without entropy =      -15.64209986  energy(sigma->0) =      -15.64209986
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
------------------------------------------ Iteration    1(  10)  ---------------------------------------
-
-
-    POTLOK:  VPU time    0.10: CPU time    0.10
-    SETDIJ:  VPU time    0.01: CPU time    0.01
-    EDDAV :  VPU time    5.75: CPU time    5.75
-    DOS   :  VPU time    0.00: CPU time    0.00
-    CHARGE:  VPU time    0.33: CPU time    0.33
-    MIXING:  VPU time    0.00: CPU time    0.00
-    ------------------------------------------
-      LOOP:  VPU time    6.20: CPU time    6.20
-
- eigenvalue-minimisations  :   360
- total energy-change (2. order) :-0.5871712E-03  (-0.9194820E-03)
- number of electron   14.0000041 magnetization 
- augmentation part     3.9758445 magnetization 
-
- Broyden mixing:
-  rms(total) = 0.60937E-02    rms(broyden)= 0.60771E-02
-  rms(prec ) = 0.22889E-01
-  weight for this iteration     100.00
-
- eigenvalues of (default mixing * dielectric matrix)
-  average eigenvalue GAMMA=   1.5572
-  2.7822  2.4437  0.9363  0.8468  0.7770
-
- Free energy of the ion-electron system (eV)
-  ---------------------------------------------------
-  alpha Z        PSCENC =        35.67025997
-  Ewald energy   TEWEN  =      -415.66973263
-  -1/2 Hartree   DENC   =      -192.71365414
-  -V(xc)+E(xc)   XCENC  =        54.26431363
-  PAW double counting   =       344.05483115     -417.18667835
-  entropy T*S    EENTRO =         0.00000000
-  eigenvalues    EBANDS =      -298.27962125
-  atomic energy  EATOM  =       874.21759459
-  ---------------------------------------------------
-  free energy    TOTEN  =       -15.64268703 eV
-
-  energy without entropy =      -15.64268703  energy(sigma->0) =      -15.64268703
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
------------------------------------------ Iteration    1(  11)  ---------------------------------------
-
-
-    POTLOK:  VPU time    0.10: CPU time    0.10
-    SETDIJ:  VPU time    0.01: CPU time    0.01
-    EDDAV :  VPU time    5.85: CPU time    5.85
-    DOS   :  VPU time    0.00: CPU time    0.00
-    CHARGE:  VPU time    0.33: CPU time    0.33
-    MIXING:  VPU time    0.00: CPU time    0.00
-    ------------------------------------------
-      LOOP:  VPU time    6.30: CPU time    6.30
-
- eigenvalue-minimisations  :   368
- total energy-change (2. order) : 0.1682924E-03  (-0.5533940E-04)
- number of electron   14.0000041 magnetization 
- augmentation part     3.9750828 magnetization 
-
- Broyden mixing:
-  rms(total) = 0.15799E-02    rms(broyden)= 0.15798E-02
-  rms(prec ) = 0.53439E-02
-  weight for this iteration     100.00
-
- eigenvalues of (default mixing * dielectric matrix)
-  average eigenvalue GAMMA=   1.6534
-  2.6544  2.6544  1.8028  1.0658  0.8714  0.8714
-
- Free energy of the ion-electron system (eV)
-  ---------------------------------------------------
-  alpha Z        PSCENC =        35.67025997
-  Ewald energy   TEWEN  =      -415.66973263
-  -1/2 Hartree   DENC   =      -192.89382408
-  -V(xc)+E(xc)   XCENC  =        54.27305921
-  PAW double counting   =       344.48987595     -417.62421972
-  entropy T*S    EENTRO =         0.00000000
-  eigenvalues    EBANDS =      -298.10553201
-  atomic energy  EATOM  =       874.21759459
-  ---------------------------------------------------
-  free energy    TOTEN  =       -15.64251873 eV
-
-  energy without entropy =      -15.64251873  energy(sigma->0) =      -15.64251873
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
------------------------------------------ Iteration    1(  12)  ---------------------------------------
-
-
-    POTLOK:  VPU time    0.10: CPU time    0.10
-    SETDIJ:  VPU time    0.01: CPU time    0.01
-    EDDAV :  VPU time    5.76: CPU time    5.76
-    DOS   :  VPU time    0.00: CPU time    0.00
-    CHARGE:  VPU time    0.33: CPU time    0.33
-    MIXING:  VPU time    0.00: CPU time    0.00
-    ------------------------------------------
-      LOOP:  VPU time    6.21: CPU time    6.21
-
- eigenvalue-minimisations  :   360
- total energy-change (2. order) :-0.1179810E-05  (-0.1081844E-04)
- number of electron   14.0000041 magnetization 
- augmentation part     3.9746962 magnetization 
-
- Broyden mixing:
-  rms(total) = 0.14135E-02    rms(broyden)= 0.14111E-02
-  rms(prec ) = 0.31668E-02
-  weight for this iteration     100.00
-
- eigenvalues of (default mixing * dielectric matrix)
-  average eigenvalue GAMMA=   1.6984
-  3.1932  2.5892  2.3531  0.9025  0.9025  0.8768  1.0717
-
- Free energy of the ion-electron system (eV)
-  ---------------------------------------------------
-  alpha Z        PSCENC =        35.67025997
-  Ewald energy   TEWEN  =      -415.66973263
-  -1/2 Hartree   DENC   =      -192.95548968
-  -V(xc)+E(xc)   XCENC  =        54.27717940
-  PAW double counting   =       344.53786311     -417.68144132
-  entropy T*S    EENTRO =         0.00000000
-  eigenvalues    EBANDS =      -298.03875336
-  atomic energy  EATOM  =       874.21759459
-  ---------------------------------------------------
-  free energy    TOTEN  =       -15.64251991 eV
-
-  energy without entropy =      -15.64251991  energy(sigma->0) =      -15.64251991
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
------------------------------------------ Iteration    1(  13)  ---------------------------------------
-
-
-    POTLOK:  VPU time    0.10: CPU time    0.10
-    SETDIJ:  VPU time    0.01: CPU time    0.01
-    EDDAV :  VPU time    5.34: CPU time    5.35
-    DOS   :  VPU time    0.00: CPU time    0.00
-    ------------------------------------------
-      LOOP:  VPU time    5.46: CPU time    5.47
-
- eigenvalue-minimisations  :   324
- total energy-change (2. order) : 0.2284290E-05  (-0.2823499E-05)
- number of electron   14.0000041 magnetization 
- augmentation part     3.9746962 magnetization 
-
- Free energy of the ion-electron system (eV)
-  ---------------------------------------------------
-  alpha Z        PSCENC =        35.67025997
-  Ewald energy   TEWEN  =      -415.66973263
-  -1/2 Hartree   DENC   =      -192.95420239
-  -V(xc)+E(xc)   XCENC  =        54.27665999
-  PAW double counting   =       344.52273529     -417.67036409
-  entropy T*S    EENTRO =         0.00000000
-  eigenvalues    EBANDS =      -298.03546836
-  atomic energy  EATOM  =       874.21759459
-  ---------------------------------------------------
-  free energy    TOTEN  =       -15.64251763 eV
-
-  energy without entropy =      -15.64251763  energy(sigma->0) =      -15.64251763
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
- average (electrostatic) potential at core
-  the test charge radii are     0.8577  0.7536
-  (the norm of the test charge is              1.0000)
-       1 -14.9300       2 -15.2404       3 -15.2404       4 -66.0750
- 
- 
- 
- E-fermi :   0.4142     XC(G=0):  -8.6555     alpha+bet :-10.7236
-   add alpha+bet to get absolut eigen values
-
- k-point   1 :       0.0000    0.0000    0.0000
-  band No.  band energies     occupation 
-      1     -44.7752      2.00000
-      2     -44.4469      2.00000
-      3     -44.3067      2.00000
-      4     -11.5753      2.00000
-      5      -1.6786      2.00000
-      6      -0.3228      2.00000
-      7      -0.3228      2.00000
-      8       0.8988      0.00000
-      9       7.1430      0.00000
-     10       7.1431      0.00000
-     11       8.0058      0.00000
-
- k-point   2 :       0.2000    0.0000    0.0000
-  band No.  band energies     occupation 
-      1     -44.7471      2.00000
-      2     -44.4740      2.00000
-      3     -44.3068      2.00000
-      4     -11.5397      2.00000
-      5      -1.4310      2.00000
-      6      -1.3725      2.00000
-      7      -0.7313      2.00000
-      8       1.9282      0.00000
-      9       6.9965      0.00000
-     10       7.5981      0.00000
-     11       8.1157      0.00000
-
- k-point   3 :       0.4000    0.0000    0.0000
-  band No.  band energies     occupation 
-      1     -44.6818      2.00000
-      2     -44.5375      2.00000
-      3     -44.3069      2.00000
-      4     -11.4822      2.00000
-      5      -2.3113      2.00000
-      6      -1.2660      2.00000
-      7      -0.9677      2.00000
-      8       3.4682      0.00000
-      9       5.3869      0.00000
-     10       6.9141      0.00000
-     11       9.0877      0.00000
-
- k-point   4 :       0.2000    0.2000    0.0000
-  band No.  band energies     occupation 
-      1     -44.6981      2.00000
-      2     -44.5215      2.00000
-      3     -44.3069      2.00000
-      4     -11.4939      2.00000
-      5      -2.0438      2.00000
-      6      -1.3389      2.00000
-      7      -1.0668      2.00000
-      8       3.0941      0.00000
-      9       6.4002      0.00000
-     10       7.2288      0.00000
-     11       8.0434      0.00000
-
- k-point   5 :       0.4000    0.2000    0.0000
-  band No.  band energies     occupation 
-      1     -44.6428      2.00000
-      2     -44.5759      2.00000
-      3     -44.3072      2.00000
-      4     -11.4664      2.00000
-      5      -2.3105      2.00000
-      6      -1.7269      2.00000
-      7      -0.8170      2.00000
-      8       4.6899      0.00000
-      9       4.8928      0.00000
-     10       7.2346      0.00000
-     11       7.7341      0.00000
-
- k-point   6 :       0.0000    0.0000    0.2000
-  band No.  band energies     occupation 
-      1     -44.7744      2.00000
-      2     -44.4469      2.00000
-      3     -44.3072      2.00000
-      4     -11.5963      2.00000
-      5      -2.2107      2.00000
-      6      -0.2539      2.00000
-      7      -0.2539      2.00000
-      8       1.8944      0.00000
-      9       7.3728      0.00000
-     10       7.3729      0.00000
-     11       7.5361      0.00000
-
- k-point   7 :       0.2000    0.0000    0.2000
-  band No.  band energies     occupation 
-      1     -44.7464      2.00000
-      2     -44.4739      2.00000
-      3     -44.3071      2.00000
-      4     -11.5664      2.00000
-      5      -1.9580      2.00000
-      6      -0.9769      2.00000
-      7      -0.6488      2.00000
-      8       2.3995      0.00000
-      9       6.7081      0.00000
-     10       7.8277      0.00000
-     11       8.2813      0.00000
-
- k-point   8 :       0.4000    0.0000    0.2000
-  band No.  band energies     occupation 
-      1     -44.6815      2.00000
-      2     -44.5373      2.00000
-      3     -44.3068      2.00000
-      4     -11.5188      2.00000
-      5      -2.1116      2.00000
-      6      -1.1695      2.00000
-      7      -0.9850      2.00000
-      8       2.8589      0.00000
-      9       4.9999      0.00000
-     10       8.3212      0.00000
-     11       8.6835      0.00000
-
- k-point   9 :       0.2000    0.2000    0.2000
-  band No.  band energies     occupation 
-      1     -44.6977      2.00000
-      2     -44.5214      2.00000
-      3     -44.3070      2.00000
-      4     -11.5285      2.00000
-      5      -1.9338      2.00000
-      6      -1.2167      2.00000
-      7      -1.0775      2.00000
-      8       2.8314      0.00000
-      9       5.9270      0.00000
-     10       6.8823      0.00000
-     11       9.2092      0.00000
-
- k-point  10 :       0.4000    0.2000    0.2000
-  band No.  band energies     occupation 
-      1     -44.6426      2.00000
-      2     -44.5757      2.00000
-      3     -44.3069      2.00000
-      4     -11.5061      2.00000
-      5      -2.0944      2.00000
-      6      -1.5820      2.00000
-      7      -0.7495      2.00000
-      8       3.2419      0.00000
-      9       4.5245      0.00000
-     10       7.4654      0.00000
-     11       8.7948      0.00000
-
- k-point  11 :       0.0000    0.0000    0.4000
-  band No.  band energies     occupation 
-      1     -44.7730      2.00000
-      2     -44.4467      2.00000
-      3     -44.3080      2.00000
-      4     -11.6298      2.00000
-      5      -2.7529      2.00000
-      6      -0.1338      2.00000
-      7      -0.1338      2.00000
-      8       3.4785      0.00000
-      9       6.6200      0.00000
-     10       7.8362      0.00000
-     11       7.8363      0.00000
-
- k-point  12 :       0.2000    0.0000    0.4000
-  band No.  band energies     occupation 
-      1     -44.7453      2.00000
-      2     -44.4738      2.00000
-      3     -44.3075      2.00000
-      4     -11.6090      2.00000
-      5      -2.3352      2.00000
-      6      -0.7410      2.00000
-      7      -0.5072      2.00000
-      8       3.0546      0.00000
-      9       6.7744      0.00000
-     10       8.0245      0.00000
-     11       8.6659      0.00000
-
- k-point  13 :       0.4000    0.0000    0.4000
-  band No.  band energies     occupation 
-      1     -44.6811      2.00000
-      2     -44.5370      2.00000
-      3     -44.3068      2.00000
-      4     -11.5771      2.00000
-      5      -1.6163      2.00000
-      6      -1.1166      2.00000
-      7      -1.0021      2.00000
-      8       1.7075      0.00000
-      9       5.7391      0.00000
-     10       7.8652      0.00000
-     11       7.9180      0.00000
-
- k-point  14 :       0.2000    0.2000    0.4000
-  band No.  band energies     occupation 
-      1     -44.6970      2.00000
-      2     -44.5213      2.00000
-      3     -44.3069      2.00000
-      4     -11.5837      2.00000
-      5      -1.6534      2.00000
-      6      -1.1931      2.00000
-      7      -0.9964      2.00000
-      8       2.3472      0.00000
-      9       5.1523      0.00000
-     10       7.4863      0.00000
-     11       9.6653      0.00000
-
- k-point  15 :       0.4000    0.2000    0.4000
-  band No.  band energies     occupation 
-      1     -44.6424      2.00000
-      2     -44.5754      2.00000
-      3     -44.3066      2.00000
-      4     -11.5693      2.00000
-      5      -1.6187      2.00000
-      6      -1.2972      2.00000
-      7      -0.6644      2.00000
-      8       1.7153      0.00000
-      9       3.7586      0.00000
-     10       8.1158      0.00000
-     11       9.8963      0.00000
-
-
---------------------------------------------------------------------------------------------------------
-
-
- soft charge-density along one line, spin component           1
-         0         1         2         3         4         5         6         7         8         9
-x    10.0253    3.5819    0.9488    0.7282   -0.0415   -0.0479   -0.0072   -0.0056   -0.0011   -0.0001
-x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
-y    10.0253    3.5819    0.9488    0.7282   -0.0415   -0.0479   -0.0072   -0.0056   -0.0011   -0.0001
-y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
-z    10.0253    5.1290    3.0778    0.8111    0.5492    0.0331    0.0258   -0.0192   -0.0053   -0.0031
-z    -0.0008   -0.0002    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
-z     0.0000    0.0000
- total charge-density along one line
-x    14.0000    3.7664    1.0888    2.0330   -0.0008   -0.0351   -0.0231   -0.0066   -0.0014    0.0009
-x     0.0001   -0.0001    0.0004    0.0000    0.0000    0.0001    0.0000    0.0000    0.0000    0.0000
-x     0.0000
-y    14.0000    3.7664    1.0888    2.0330   -0.0008   -0.0351   -0.0231   -0.0066   -0.0014    0.0009
-y     0.0001   -0.0001    0.0004    0.0000    0.0000    0.0001    0.0000    0.0000    0.0000    0.0000
-y     0.0000
-z    14.0000    6.4846    5.9943    1.5402    1.6032    0.2066    0.1323   -0.0168   -0.0194   -0.0040
-z     0.0027    0.0003   -0.0010   -0.0002    0.0003    0.0001   -0.0001   -0.0001    0.0000    0.0000
-z     0.0000    0.0000
- 
- pseudopotential strength for first ion, spin component:           1
--52.567   9.937   0.000   0.000   0.000   0.000   0.000   0.000
-  9.937  -0.721   0.000   0.000   0.000   0.000   0.000   0.000
-  0.000   0.000  -0.956   0.000   0.000   0.273   0.000   0.000
-  0.000   0.000   0.000  -0.972   0.000   0.000   0.272   0.000
-  0.000   0.000   0.000   0.000  -0.956   0.000   0.000   0.273
-  0.000   0.000   0.273   0.000   0.000   1.755   0.000   0.000
-  0.000   0.000   0.000   0.272   0.000   0.000   1.757   0.000
-  0.000   0.000   0.000   0.000   0.273   0.000   0.000   1.755
- total augmentation occupancy for first ion, spin component:           1
-  2.034   0.199   0.000   0.000   0.000   0.000   0.000   0.000
-  0.199   1.235   0.000   0.000   0.000   0.000   0.000   0.000
-  0.000   0.000   0.051  -0.010   0.013  -0.008   0.002  -0.002
-  0.000   0.000  -0.010   0.243  -0.008   0.001  -0.049   0.001
-  0.000   0.000   0.013  -0.008   0.057  -0.002   0.002  -0.009
-  0.000   0.000  -0.008   0.001  -0.002   0.001   0.000   0.000
-  0.000   0.000   0.002  -0.049   0.002   0.000   0.010   0.000
-  0.000   0.000  -0.002   0.001  -0.009   0.000   0.000   0.001
-
-
------------------------- aborting loop because EDIFF is reached ----------------------------------------
-
-
-
-
---------------------------------------------------------------------------------------------------------
-
-
-    CHARGE:  VPU time    0.33: CPU time    0.33
-    FORLOC:  VPU time    0.01: CPU time    0.01
-    FORNL :  VPU time    2.12: CPU time    2.12
-    STRESS:  VPU time    6.35: CPU time    6.35
-    FORHAR:  VPU time    0.02: CPU time    0.02
-    MIXING:  VPU time    0.01: CPU time    0.00
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
-  ---------------------------------------------------
-  free  energy   TOTEN  =       -15.642518 eV
-
-  energy  without entropy=      -15.642518  energy(sigma->0) =      -15.642518
- 
-
-  FORCE on cell =-STRESS in cart. coord.  units (eV/reduce length):
-  Direction    X        Y        Z        XY       YZ       ZX
-  --------------------------------------------------------------------------------------
-  Alpha Z     35.67     35.67     35.67
-  Ewald     -100.82   -100.82   -214.04      0.00      0.00      0.00
-  Hartree     92.72     92.72      7.54      0.00      0.00      0.00
-  E(xc)      -58.30    -58.30    -58.37      0.00      0.00      0.00
-  Local      -33.89    -33.89    165.29      0.00      0.00      0.00
-  n-local    -71.02    -71.23    -70.58      0.19      0.44      0.44
-  augment    -25.95    -25.95    -25.85      0.00      0.00      0.00
-  Kinetic    159.88    162.58    159.90     -3.65     -2.55     -2.48
-  -------------------------------------------------------------------------------------
-  Total       -0.46     -0.46     -0.43      0.00      0.00      0.00
-  in kB      -16.26    -16.26    -15.34      0.00      0.00      0.00
-  external pressure =      -15.95 kB  Pullay stress =        0.00 kB
-
-
- VOLUME and BASIS-vectors are now :
- -----------------------------------------------------------------------------
-  energy-cutoff  :      400.00
-  volume of cell :       44.88
-      direct lattice vectors                 reciprocal lattice vectors
-     3.651000000  0.000000000  0.000000000     0.273897562  0.158134831  0.000000000
-    -1.825500000  3.161858749  0.000000000     0.000000000  0.316269663  0.000000000
-     0.000000000  0.000000000  3.888000000     0.000000000  0.000000000  0.257201646
-
-  length of vectors
-     3.651000000  3.651000000  3.888000000     0.316269663  0.316269663  0.257201646
-
-
- FORCES acting on ions
-    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
- -----------------------------------------------------------------------------------------------
-   -.301E-14 0.343E-14 -.768E-14   0.138E-14 -.429E-15 0.235E-14   0.134E-23 0.232E-23 -.224E-24   -.130E-14 -.329E-14 -.186E-14
-   0.717E-05 0.203E-04 -.980E-15   -.364E-11 0.212E-11 -.349E-15   -.545E-17 -.728E-17 0.652E-19   0.742E-07 0.200E-05 0.424E-14
-   -.717E-05 -.203E-04 -.153E-14   0.364E-11 -.213E-11 -.350E-15   0.920E-17 0.534E-17 -.263E-19   -.742E-07 -.200E-05 0.590E-14
-   -.145E-13 -.162E-14 -.746E-14   -.119E-14 0.312E-14 -.159E-14   0.470E-24 -.283E-23 0.168E-24   0.458E-17 -.102E-13 0.127E-13
- -----------------------------------------------------------------------------------------------
-   -.211E-14 0.102E-14 -.176E-13   -.296E-15 0.102E-15 0.629E-16   0.375E-17 -.193E-17 0.390E-19   -.453E-14 -.182E-13 0.210E-13
- 
- 
- POSITION                                       TOTAL-FORCE (eV/Angst)
- -----------------------------------------------------------------------------------
-      0.00000      0.00000      1.94400         0.000000      0.000000      0.000000
-      0.00000      2.10791      0.00000         0.000000      0.000000      0.000000
-      1.82550      1.05395      0.00000         0.000000      0.000000      0.000000
-      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
- -----------------------------------------------------------------------------------
-    total drift:                                0.000000      0.000000      0.000000
-
-
---------------------------------------------------------------------------------------------------------
-
-
-
-
---------------------------------------------------------------------------------------------------------
-
-
-  
- reached required accuracy - stopping structural energy minimisation
- writing wavefunctions
-     LOOP+:  VPU time   87.08: CPU time   87.10
-  
-  
- General timing and accounting informations for this job:
- ========================================================
-  
-                  Total CPU time used (sec):       88.466
-                            User time (sec):       82.753
-                          System time (sec):        5.712
-                         Elapsed time (sec):       88.482
-  
-                   Maximum memory used (kb):       38484.
-                   Average memory used (kb):           0.
-  
-                          Minor page faults:      2000861
-                          Major page faults:            0
-                 Voluntary context switches:            0