vasputils 0.0.1 → 0.0.2

data/test/vaspdir/started/OUTCAR

@@ -0,0 +1,1028 @@
+ 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
+
+
+--------------------------------------------------------------------------------------------------------
+
+