 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.22  18:52:21
 running   32 mpi-ranks, on    1 nodes
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORE=   4 cores,    4 groups


--------------------------------------------------------------------------------------------------------


 INCAR:
   NPAR = 4
   KPAR = 2
   GGA = PE
   IVDW = 12
   LDIPOL = .TRUE.
   IDIPOL = 3
   DIPOL = 0.5 0.5 0.5
   IBRION = -1
   LWAVE = TRUE
   LCHARG = TRUE
   ENCUT = 900.000     	
   EDIFF = 1.0e-06
   SIGMA = 0.02
   PREC = Accurate
   ISMEAR = 0
   NSW = 0
   ISTART = 1
   ICHARG = 1
   NELM = 600
   AMIN = 0.01

 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE N 08Apr2002                   
 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   147.1560 eV,   10.8157 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE C 08Apr2002                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                                          
   RCORE  =    1.500    outmost cutoff radius                                                       
   RWIGS  =    1.630; RWIGS  =    0.863    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   =  644.873                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.529    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.501    radius for radial grids                                                     
   RDEPT  =    1.300    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -273.3789   2.0000                                                             
     2  0  0.50       -13.7508   2.0000                                                             
     2  1  0.50        -5.2854   2.0000                                                             
     3  2  1.50        -5.4423   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -13.7508458     23  1.200                                                                 
     0     -8.2022199     23  1.200                                                                 
     1     -5.2854383     23  1.500                                                                 
     1     34.0145650     23  1.500                                                                 
     2     -5.4423304      7  1.500                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density 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_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                                        
   LEXCH  = PE                                                                                      
   EATOM  =    12.4884 eV,    0.9179 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE H 15Jun2001                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    0.000    partial core radius                                                         
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                                          
   RCORE  =    1.100    outmost cutoff radius                                                       
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)                               
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                                          
   RCLOC  =    0.701    cutoff for local pot                                                        
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  400.000                                                                                
   RMAX   =    1.123    core radius for proj-oper                                                   
   RAUG   =    1.200    factor for augmentation sphere                                              
   RDEP   =    1.112    radius for radial grids                                                     
   RDEPT  =    0.926    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    2 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50        -6.4927   1.0000                                                             
     2  1  0.50        -3.4015   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0     -6.4927494     23  1.100                                                                 
     0      6.8029130     23  1.100                                                                 
     1     -4.0817478     23  1.100                                                                 
  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
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE N 08Apr2002                   
   VRHFIN =N: s2p3                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   264.5486 eV,   19.4438 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE N 08Apr2002                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   14.001; ZVAL   =    5.000    mass and valenz                                          
   RCORE  =    1.500    outmost cutoff radius                                                       
   RWIGS  =    1.400; RWIGS  =    0.741    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   =  627.112                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.529    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.514    radius for radial grids                                                     
   RDEPT  =    1.338    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -384.7179   2.0000                                                             
     2  0  0.50       -18.5828   2.0000                                                             
     2  1  0.50        -7.0898   3.0000                                                             
     3  2  1.50        -6.8029   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -18.5828119     23  1.200                                                                 
     0    -13.5018863     23  1.200                                                                 
     1     -7.0897853     23  1.500                                                                 
     1      9.5240782     23  1.500                                                                 
     2     -6.8029130      7  1.500                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density 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 <----                  |
|                                                                             |
|     You have a (more or less) 'large supercell' and for larger cells it     |
|     might be more efficient to use real-space projection operators.         |
|     Therefore, try LREAL= Auto in the INCAR file.                           |
|     Mind: For very accurate calculation, you might also keep the            |
|     reciprocal projection scheme (i.e. LREAL=.FALSE.).                      |
|                                                                             |
 -----------------------------------------------------------------------------

  PAW_PBE C 08Apr2002                   :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0010 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0002 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  3       EATOM= -264.5486
 kinetic energy error for atom=    0.0018 (will be added to EATOM!!)
 
 
 POSCAR:  C  H  N
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


--------------------------------------------------------------------------------------------------------


 ion  position               nearest neighbor table
   1  0.000  0.000  0.618-  18 1.09  33 1.16
   2  0.000  0.000  0.550-  23 1.09  38 1.16
   3  0.500  0.250  0.601-  31 1.09  34 1.16
   4  0.500  0.250  0.533-  19 1.09  37 1.16
   5  0.000  0.000  0.483-  20 1.09  42 1.16
   6  0.500  0.750  0.500-  24 1.09  36 1.16
   7  0.000  0.500  0.449-  25 1.09  44 1.16
   8  0.000  0.500  0.517-  28 1.09  40 1.16
   9  0.500  0.250  0.466-  32 1.09  41 1.16
  10  0.000  0.000  0.415-  29 1.09  46 1.16
  11  0.000  0.500  0.584-  26 1.09  47 1.16
  12  0.500  0.750  0.567-  27 1.09  35 1.16
  13  0.500  0.250  0.399-  21 1.09  45 1.16
  14  0.500  0.750  0.432-  17 1.09  43 1.16
  15  0.000  0.500  0.652-  30 1.09  39 1.16
  16  0.500  0.750  0.635-  22 1.09  48 1.16
  17  0.500  0.750  0.450-  14 1.09
  18  0.000  0.000  0.635-   1 1.09
  19  0.500  0.250  0.551-   4 1.09
  20  0.000  0.000  0.500-   5 1.09
  21  0.500  0.250  0.416-  13 1.09
  22  0.500  0.750  0.652-  16 1.09
  23  0.000  0.000  0.568-   2 1.09
  24  0.500  0.750  0.517-   6 1.09
  25  0.000  0.500  0.467-   7 1.09
  26  0.000  0.500  0.601-  11 1.09
  27  0.500  0.750  0.585-  12 1.09
  28  0.000  0.500  0.534-   8 1.09
  29  0.000  0.000  0.433-  10 1.09
  30  0.000  0.500  0.669-  15 1.09
  31  0.500  0.250  0.618-   3 1.09
  32  0.500  0.250  0.483-   9 1.09
  33  0.000  0.000  0.599-   1 1.16
  34  0.500  0.250  0.583-   3 1.16
  35  0.500  0.750  0.549-  12 1.16
  36  0.500  0.750  0.481-   6 1.16
  37  0.500  0.250  0.515-   4 1.16
  38  0.000  0.000  0.532-   2 1.16
  39  0.000  0.500  0.633-  15 1.16
  40  0.000  0.500  0.498-   8 1.16
  41  0.500  0.250  0.448-   9 1.16
  42  0.000  0.000  0.464-   5 1.16
  43  0.500  0.750  0.414-  14 1.16
  44  0.000  0.500  0.431-   7 1.16
  45  0.500  0.250  0.380-  13 1.16
  46  0.000  0.000  0.397-  10 1.16
  47  0.000  0.500  0.566-  11 1.16
  48  0.500  0.750  0.616-  16 1.16
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =    10.4178479810
 B/A-ratio  =     0.3857447401
 C/A-ratio  =     5.5365189113
 COS(beta)  =    -0.0835517224
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  10.4178479810,   0.0000000000)
 A2 = (  -4.0186300621,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,  -4.8191474103,  57.4769357419)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1h.


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1h.


 Subroutine INISYM returns: Found  2 space group operations
 (whereof  2 operations are pure point group operations),
 and found     1 'primitive' translations


----------------------------------------------------------------------------------------

                                     Primitive cell                                     

  volume of cell :    2406.2993

  direct lattice vectors                    reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000 10.417847981  0.000000000     0.000000000  0.095989114  0.042844763
     0.000000000-25.654843372 57.476935742     0.000000000  0.000000000  0.017398283

  length of vectors
     4.018630062 10.417847981 62.942585987     0.248841019  0.105117000  0.017398283

  position of ions in fractional coordinates (direct lattice)
     0.000000000  1.000000000  0.617813045
     0.000000000  1.000000000  0.550351200
     0.500000000  0.250000000  0.600947584
     0.500000000  0.250000000  0.533485738
     0.000000000  1.000000000  0.482889354
     0.500000000  0.750000000  0.499754815
     0.000000000  0.500000000  0.449158431
     0.000000000  0.500000000  0.516620277
     0.500000000  0.250000000  0.466023892
     0.000000000  1.000000000  0.415427508
     0.000000000  0.500000000  0.584082122
     0.500000000  0.750000000  0.567216661
     0.500000000  0.250000000  0.398562046
     0.500000000  0.750000000  0.432292969
     0.000000000  0.500000000  0.651543968
     0.500000000  0.750000000  0.634678507
     0.500000000  0.750000000  0.449648800
     0.000000000  1.000000000  0.635168876
     0.500000000  0.250000000  0.550841569
     0.000000000  1.000000000  0.500245185
     0.500000000  0.250000000  0.415917878
     0.500000000  0.750000000  0.652034338
     0.000000000  1.000000000  0.567707031
     0.500000000  0.750000000  0.517110646
     0.000000000  0.500000000  0.466514262
     0.000000000  0.500000000  0.601437954
     0.500000000  0.750000000  0.584572492
     0.000000000  0.500000000  0.533976108
     0.000000000  1.000000000  0.432783339
     0.000000000  0.500000000  0.668899799
     0.500000000  0.250000000  0.618303415
     0.500000000  0.250000000  0.483379723
     0.000000000  1.000000000  0.599384779
     0.500000000  0.250000000  0.582519318
     0.500000000  0.750000000  0.548788395
     0.500000000  0.750000000  0.481326549
     0.500000000  0.250000000  0.515057472
     0.000000000  1.000000000  0.531922933
     0.000000000  0.500000000  0.633115702
     0.000000000  0.500000000  0.498192010
     0.500000000  0.250000000  0.447595626
     0.000000000  1.000000000  0.464461087
     0.500000000  0.750000000  0.413864703
     0.000000000  0.500000000  0.430730164
     0.500000000  0.250000000  0.380133780
     0.000000000  1.000000000  0.396999242
     0.000000000  0.500000000  0.565653856
     0.500000000  0.750000000  0.616250240

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4
                 5           5
                 6           6
                 7           7
                 8           8
                 9           9
                10          10
                11          11
                12          12
                13          13
                14          14
                15          15
                16          16
                17          17
                18          18
                19          19
                20          20
                21          21
                22          22
                23          23
                24          24
                25          25
                26          26
                27          27
                28          28
                29          29
                30          30
                31          31
                32          32
                33          33
                34          34
                35          35
                36          36
                37          37
                38          38
                39          39
                40          40
                41          41
                42          42
                43          43
                44          44
                45          45
                46          46
                47          47
                48          48

----------------------------------------------------------------------------------------

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    5    5    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.049768204  0.000000000  0.000000000     0.200000000  0.000000000  0.000000000
     0.000000000  0.019197823  0.008568953     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.017398283     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.049768204  0.021023400  0.017398283

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  0.000000  0.000000      2.000000
  0.400000  0.000000  0.000000      2.000000
  0.000000  0.200000 -0.000000      2.000000
  0.200000  0.200000 -0.000000      4.000000
  0.400000  0.200000 -0.000000      4.000000
  0.000000  0.400000 -0.000000      2.000000
  0.200000  0.400000 -0.000000      4.000000
  0.400000  0.400000 -0.000000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.049768  0.000000  0.000000      2.000000
  0.099536  0.000000  0.000000      2.000000
  0.000000  0.019198  0.008569      2.000000
  0.049768  0.019198  0.008569      4.000000
  0.099536  0.019198  0.008569      4.000000
  0.000000  0.038396  0.017138      2.000000
  0.049768  0.038396  0.017138      4.000000
  0.099536  0.038396  0.017138      4.000000
 


--------------------------------------------------------------------------------------------------------




 Dimension of arrays:
   k-points           NKPTS =      9   k-points in BZ     NKDIM =      9   number of bands    NBANDS=    108
   number of dos      NEDOS =    301   number of ions     NIONS =     48
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  14116
   dimension x,y,z NGX =    40 NGY =  108 NGZ =  630
   dimension x,y,z NGXF=    80 NGYF=  216 NGZF= 1260
   support grid    NGXF=    80 NGYF=  216 NGZF= 1260
   ions per type =              16  16  16
   NGX,Y,Z   is equivalent  to a cutoff of  16.55, 17.23, 16.64 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.10, 34.47, 33.28 a.u.

 SYSTEM =  unknown system                          
 POSCAR =   C  H  N                                

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    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
 Electronic Relaxation 1
   ENCUT  =  900.0 eV  66.15 Ry    8.13 a.u.   9.83 25.48153.97*2*pi/ulx,y,z
   ENINI  =  900.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    600;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.369E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  12.01  1.00 14.00
  Ionic Valenz
   ZVAL   =   4.00  1.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =     160.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = LEGACY      
   ISMEAR =     0;   SIGMA  =   0.02  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.01
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.23E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      50.13       338.30
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.663231  1.253325  5.984871  0.439876
  Thomas-Fermi vector in A             =   1.736546
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      T    correct potential (dipole corrections)
   IDIPOL =      3    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    PE    GGA type
   LEXCH   =     8    internal setting for exchange type
   LIBXC   =     F    Libxc                    
   VOSKOWN =     0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
  Optional k-point grid parameters
   LKPOINTS_OPT  =     F    use optional k-point grid
   KPOINTS_OPT_MODE=     1    mode for optional k-point grid
 
 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field
   LBONE     =     F  B-component reconstruction in AE one-centre
   LVGVCALC  =     T  calculate vGv susceptibility
   LVGVAPPL  =     F  apply vGv susceptibility instead of pGv for G=0

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


--------------------------------------------------------------------------------------------------------


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           28
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.02


--------------------------------------------------------------------------------------------------------


  energy-cutoff  :      900.00
  volume of cell :     2406.30
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000 10.417847981  0.000000000     0.000000000  0.095989114  0.042844763
     0.000000000-25.654843372 57.476935742     0.000000000  0.000000000  0.017398283

  length of vectors
     4.018630062 10.417847981 62.942585987     0.248841019  0.105117000  0.017398283


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     2081.63
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000 10.417847981  0.000000000     0.000000000  0.095989114  0.042844763
     0.000000000-22.193397197 49.721935389     0.000000000  0.000000000  0.020111848

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.04976820  0.00000000  0.00000000       0.080
   0.09953641  0.00000000  0.00000000       0.080
   0.00000000  0.01919782  0.00856895       0.080
   0.04976820  0.01919782  0.00856895       0.160
   0.09953641  0.01919782  0.00856895       0.160
   0.00000000  0.03839565  0.01713791       0.080
   0.04976820  0.03839565  0.01713791       0.160
   0.09953641  0.03839565  0.01713791       0.160
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.20000000  0.00000000  0.00000000       0.080
   0.40000000  0.00000000  0.00000000       0.080
   0.00000000  0.20000000 -0.00000000       0.080
   0.20000000  0.20000000 -0.00000000       0.160
   0.40000000  0.20000000 -0.00000000       0.160
   0.00000000  0.40000000 -0.00000000       0.080
   0.20000000  0.40000000 -0.00000000       0.160
   0.40000000  0.40000000 -0.00000000       0.160
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.61781305
   0.00000000  0.00000000  0.55035120
   0.50000000  0.25000000  0.60094758
   0.50000000  0.25000000  0.53348574
   0.00000000  0.00000000  0.48288935
   0.50000000  0.75000000  0.49975482
   0.00000000  0.50000000  0.44915843
   0.00000000  0.50000000  0.51662028
   0.50000000  0.25000000  0.46602389
   0.00000000  0.00000000  0.41542751
   0.00000000  0.50000000  0.58408212
   0.50000000  0.75000000  0.56721666
   0.50000000  0.25000000  0.39856205
   0.50000000  0.75000000  0.43229297
   0.00000000  0.50000000  0.65154397
   0.50000000  0.75000000  0.63467851
   0.50000000  0.75000000  0.44964880
   0.00000000  0.00000000  0.63516888
   0.50000000  0.25000000  0.55084157
   0.00000000  0.00000000  0.50024518
   0.50000000  0.25000000  0.41591788
   0.50000000  0.75000000  0.65203434
   0.00000000  0.00000000  0.56770703
   0.50000000  0.75000000  0.51711065
   0.00000000  0.50000000  0.46651426
   0.00000000  0.50000000  0.60143795
   0.50000000  0.75000000  0.58457249
   0.00000000  0.50000000  0.53397611
   0.00000000  0.00000000  0.43278334
   0.00000000  0.50000000  0.66889980
   0.50000000  0.25000000  0.61830342
   0.50000000  0.25000000  0.48337972
   0.00000000  0.00000000  0.59938478
   0.50000000  0.25000000  0.58251932
   0.50000000  0.75000000  0.54878839
   0.50000000  0.75000000  0.48132655
   0.50000000  0.25000000  0.51505747
   0.00000000  0.00000000  0.53192293
   0.00000000  0.50000000  0.63311570
   0.00000000  0.50000000  0.49819201
   0.50000000  0.25000000  0.44759563
   0.00000000  0.00000000  0.46446109
   0.50000000  0.75000000  0.41386470
   0.00000000  0.50000000  0.43073016
   0.50000000  0.25000000  0.38013378
   0.00000000  0.00000000  0.39699924
   0.00000000  0.50000000  0.56565386
   0.50000000  0.75000000  0.61625024
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000-15.84989691 35.51000071
   0.00000000-14.11917382 31.63250053
   2.00931503-12.81275414 34.54062566
   2.00931503-11.08203106 30.66312549
   0.00000000-12.38845074 27.75500035
   2.00931503 -5.00774552 28.72437540
   0.00000000 -6.31416520 25.81625026
   0.00000000 -8.04488829 29.69375044
   2.00931503 -9.35130797 26.78562531
   0.00000000-10.65772765 23.87750018
   0.00000000 -9.77561138 33.57125062
   2.00931503 -6.73846861 32.60187557
   2.00931503 -7.62058488 22.90812513
   2.00931503 -3.27702243 24.84687522
   0.00000000-11.50633446 37.44875079
   2.00931503 -8.46919170 36.47937575
   2.00931503 -3.72228356 25.84443521
   0.00000000-16.29515804 36.50756070
   2.00931503-11.52729219 31.66068548
   0.00000000-12.83371186 28.75256034
   2.00931503 -8.06584601 23.90568512
   2.00931503 -8.91445283 37.47693574
   0.00000000-14.56443495 32.63006052
   2.00931503 -5.45300665 29.72193539
   0.00000000 -6.75942633 26.81381026
   0.00000000-10.22087251 34.56881061
   2.00931503 -7.18372974 33.59943557
   0.00000000 -8.49014942 30.69131043
   0.00000000-11.10298878 24.87506017
   0.00000000-11.95159559 38.44631079
   2.00931503-13.25801527 35.53818565
   2.00931503 -9.79656910 27.78318530
   0.00000000-15.37712262 34.45080043
   2.00931503-12.33997986 33.48142538
   2.00931503 -6.26569432 31.54267529
   2.00931503 -4.53497123 27.66517512
   2.00931503-10.60925677 29.60392520
   0.00000000-13.64639954 30.57330025
   0.00000000-11.03356018 36.38955051
   0.00000000 -7.57211400 28.63455016
   2.00931503 -8.87853368 25.72642503
   0.00000000-11.91567645 26.69580007
   2.00931503 -2.80424815 23.78767494
   0.00000000 -5.84139091 24.75704998
   2.00931503 -7.14781059 21.84892485
   0.00000000-10.18495336 22.81829990
   0.00000000 -9.30283709 32.51205034
   2.00931503 -7.99641741 35.42017547
 


--------------------------------------------------------------------------------------------------------


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  147463
 k-point   2 :   0.2000 0.0000 0.0000  plane waves:  147472
 k-point   3 :   0.4000 0.0000 0.0000  plane waves:  147676
 k-point   4 :   0.0000 0.2000-0.0000  plane waves:  147504
 k-point   5 :   0.2000 0.2000-0.0000  plane waves:  147507
 k-point   6 :   0.4000 0.2000-0.0000  plane waves:  147637
 k-point   7 :   0.0000 0.4000-0.0000  plane waves:  147442
 k-point   8 :   0.2000 0.4000-0.0000  plane waves:  147374
 k-point   9 :   0.4000 0.4000-0.0000  plane waves:  147616

 maximum and minimum number of plane-waves per node :     36953    36795

 maximum number of plane-waves:    147676
 maximum index in each direction: 
   IXMAX=    9   IYMAX=   25   IZMAX=  153
   IXMIN=  -10   IYMIN=  -25   IZMIN= -153


 parallel 3D FFT for wavefunctions:
    minimum data exchange during FFTs selected (reduces bandwidth)
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 total amount of memory used by VASP MPI-rank0   446268. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      92112. kBytes
   fftplans  :      65879. kBytes
   grid      :     114432. kBytes
   one-center:         36. kBytes
   wavefun   :     143809. kBytes
 
     INWAV:  cpu time      6.9002: real time      6.9432
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 51   NGZ =307
  (NGX  = 80   NGY  =216   NGZ  =***)
  gives a total of 297483 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     160.0000000 magnetization 
 keeping initial charge density in first step


--------------------------------------------------------------------------------------------------------


 Maximum index for augmentation-charges          982 (set IRDMAX)


--------------------------------------------------------------------------------------------------------


 First call to EWALD:  gamma=   0.132
 Maximum number of real-space cells 8x 4x 1
 Maximum number of reciprocal cells 1x 2x11

    FEWALD:  cpu time      0.0068: real time      0.0068


--------------------------------------- Ionic step        1  -------------------------------------------




--------------------------------------- Iteration      1(   1)  ---------------------------------------


    POTLOK:  cpu time      0.9959: real time      1.0013
    SETDIJ:  cpu time      0.0146: real time      0.0147
     EDDAV:  cpu time     54.5125: real time     54.9635
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      2.5639: real time      2.5802
    MIXING:  cpu time      0.0344: real time      0.0346
    --------------------------------------------
      LOOP:  cpu time     58.1237: real time     58.5968

 eigenvalue-minimisations  :  2440
 total energy-change (2. order) : 0.5252150E+03  (-0.3677800E+03)
 number of electron     160.0000001 magnetization 
 augmentation part        1.9817777 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -0.000705      0.001580 electrons x Angstroem
 Tr[quadrupol]     -1918.928442

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.023022 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.94103E+01    rms(broyden)= 0.94103E+01
  rms(prec ) = 0.10380E+02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.34283382
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142109.53460078
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       540.93167196
  PAW double counting   =      5049.42088685    -5077.72916980
  entropy T*S    EENTRO =        -0.00112761
  eigenvalues    EBANDS =     -1591.04602451
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       525.21495898 eV

  energy without entropy =      525.21608659  energy(sigma->0) =      525.21552279


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   2)  ---------------------------------------


    POTLOK:  cpu time      1.0201: real time      1.0256
    SETDIJ:  cpu time      0.0119: real time      0.0121
     EDDAV:  cpu time     65.3476: real time     65.8471
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      2.5522: real time      2.5680
    MIXING:  cpu time      0.0323: real time      0.0325
    --------------------------------------------
      LOOP:  cpu time     68.9650: real time     69.4862

 eigenvalue-minimisations  :  3092
 total energy-change (2. order) :-0.6047090E+03  (-0.1000493E+04)
 number of electron     160.0000003 magnetization 
 augmentation part        3.1151692 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.116365     -2.501098 electrons x Angstroem
 Tr[quadrupol]     -1816.509420

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.328925 eV
 added-field ion interaction         36.453936 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35916E+01    rms(broyden)= 0.35916E+01
  rms(prec ) = 0.37895E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8461
  0.8461

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        83.49086729
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -141058.50291193
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       513.80693124
  PAW double counting   =     10228.71423991   -10255.48772644
  entropy T*S    EENTRO =        -0.00317836
  eigenvalues    EBANDS =     -3257.34276185
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -79.49405109 eV

  energy without entropy =      -79.49087273  energy(sigma->0) =      -79.49246191


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   3)  ---------------------------------------


    POTLOK:  cpu time      1.0128: real time      1.0182
    SETDIJ:  cpu time      0.0123: real time      0.0124
     EDDAV:  cpu time     60.0142: real time     60.5014
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.5190: real time      2.5344
    MIXING:  cpu time      0.0320: real time      0.0322
    --------------------------------------------
      LOOP:  cpu time     63.5908: real time     64.0989

 eigenvalue-minimisations  :  2776
 total energy-change (2. order) :-0.3149451E+03  (-0.3873746E+03)
 number of electron     160.0000006 magnetization 
 augmentation part        5.7580589 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.995177     -2.229587 electrons x Angstroem
 Tr[quadrupol]     -1805.578220

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.261387 eV
 added-field ion interaction         32.496622 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51926E+01    rms(broyden)= 0.51926E+01
  rms(prec ) = 0.52655E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6272
  0.6272  0.6272

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        79.60109121
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -141022.42042624
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       516.97006151
  PAW double counting   =     11665.86404621   -11693.62627221
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3606.65817934
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -394.43918980 eV

  energy without entropy =     -394.43918980  energy(sigma->0) =     -394.43918980


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   4)  ---------------------------------------


    POTLOK:  cpu time      1.0154: real time      1.0205
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time     53.3695: real time     53.8112
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.5097: real time      2.5276
    MIXING:  cpu time      0.0324: real time      0.0325
    --------------------------------------------
      LOOP:  cpu time     56.9383: real time     57.4033

 eigenvalue-minimisations  :  2344
 total energy-change (2. order) : 0.1064832E+02  (-0.3751283E+02)
 number of electron     160.0000005 magnetization 
 augmentation part        5.8544208 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.018729     -2.282353 electrons x Angstroem
 Tr[quadrupol]     -1807.301015

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.273906 eV
 added-field ion interaction         33.265701 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41256E+01    rms(broyden)= 0.41256E+01
  rms(prec ) = 0.41849E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6881
  0.7309  0.6666  0.6666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        80.35765186
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -141194.08147515
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       527.49367056
  PAW double counting   =     11701.40673550   -11730.84660804
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3433.95133667
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -383.79087289 eV

  energy without entropy =     -383.79087289  energy(sigma->0) =     -383.79087289


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   5)  ---------------------------------------


    POTLOK:  cpu time      1.0153: real time      1.0206
    SETDIJ:  cpu time      0.0125: real time      0.0125
     EDDAV:  cpu time     55.0269: real time     55.4547
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.5144: real time      2.5298
    MIXING:  cpu time      0.0348: real time      0.0352
    --------------------------------------------
      LOOP:  cpu time     58.6041: real time     59.0532

 eigenvalue-minimisations  :  2472
 total energy-change (2. order) : 0.2622425E+02  (-0.3750456E+01)
 number of electron     160.0000004 magnetization 
 augmentation part        5.5331003 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.063499     -2.382656 electrons x Angstroem
 Tr[quadrupol]     -1810.042046

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.298509 eV
 added-field ion interaction         34.727625 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31213E+01    rms(broyden)= 0.31213E+01
  rms(prec ) = 0.31695E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9178
  1.1217  1.1217  0.7138  0.7138

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        81.79497239
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -141372.73598297
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       537.73926229
  PAW double counting   =     12121.46911715   -12152.26003983
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3239.40444307
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -357.56662499 eV

  energy without entropy =     -357.56662499  energy(sigma->0) =     -357.56662499


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   6)  ---------------------------------------


    POTLOK:  cpu time      1.0235: real time      1.0288
    SETDIJ:  cpu time      0.0134: real time      0.0135
     EDDAV:  cpu time     54.5068: real time     54.9578
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.5039: real time      2.5196
    MIXING:  cpu time      0.0347: real time      0.0349
    --------------------------------------------
      LOOP:  cpu time     58.0828: real time     58.5550

 eigenvalue-minimisations  :  2440
 total energy-change (2. order) : 0.3003168E+02  (-0.7205327E+01)
 number of electron     160.0000003 magnetization 
 augmentation part        4.8933193 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.147220     -2.570224 electrons x Angstroem
 Tr[quadrupol]     -1816.527490

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.347358 eV
 added-field ion interaction         37.461471 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14294E+01    rms(broyden)= 0.14294E+01
  rms(prec ) = 0.14652E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0231
  1.2994  1.2994  0.8880  0.8880  0.7407

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        84.47996874
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -141739.33751377
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       558.48903923
  PAW double counting   =     12971.97634366   -13005.21562231
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2863.75765288
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -327.53494828 eV

  energy without entropy =     -327.53494828  energy(sigma->0) =     -327.53494828


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   7)  ---------------------------------------


    POTLOK:  cpu time      1.0301: real time      1.0363
    SETDIJ:  cpu time      0.0127: real time      0.0128
     EDDAV:  cpu time     56.9969: real time     57.4617
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.5064: real time      2.5214
    MIXING:  cpu time      0.0347: real time      0.0348
    --------------------------------------------
      LOOP:  cpu time     60.5813: real time     61.0675

 eigenvalue-minimisations  :  2584
 total energy-change (2. order) : 0.7082297E+01  (-0.2875714E+01)
 number of electron     160.0000002 magnetization 
 augmentation part        4.5348748 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.178492     -2.640285 electrons x Angstroem
 Tr[quadrupol]     -1820.805794

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.366553 eV
 added-field ion interaction         38.482619 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.91017E+00    rms(broyden)= 0.91017E+00
  rms(prec ) = 0.93917E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0690
  1.3911  1.3911  1.0323  1.0323  0.7837  0.7837

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        85.48192175
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -141932.08231294
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.10594040
  PAW double counting   =     13889.46710606   -13923.54766971
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2674.70812556
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -320.45265094 eV

  energy without entropy =     -320.45265094  energy(sigma->0) =     -320.45265094


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   8)  ---------------------------------------


    POTLOK:  cpu time      1.0331: real time      1.0381
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time     57.5809: real time     58.0321
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.5101: real time      2.5259
    MIXING:  cpu time      0.0350: real time      0.0352
    --------------------------------------------
      LOOP:  cpu time     61.1706: real time     61.6428

 eigenvalue-minimisations  :  2608
 total energy-change (2. order) : 0.2407967E+01  (-0.1267219E+01)
 number of electron     160.0000002 magnetization 
 augmentation part        4.7573802 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.152246     -2.581485 electrons x Angstroem
 Tr[quadrupol]     -1821.139065

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.350409 eV
 added-field ion interaction         37.625593 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42123E+00    rms(broyden)= 0.42122E+00
  rms(prec ) = 0.47204E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0949
  1.4955  1.4955  1.0781  1.0781  0.9043  0.9043  0.7087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        84.64104101
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -141876.50076739
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       565.23030225
  PAW double counting   =     14146.07770390   -14179.37023118
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2723.95322188
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -318.04468424 eV

  energy without entropy =     -318.04468424  energy(sigma->0) =     -318.04468424


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   9)  ---------------------------------------


    POTLOK:  cpu time      1.0300: real time      1.0352
    SETDIJ:  cpu time      0.0145: real time      0.0146
     EDDAV:  cpu time     56.7714: real time     57.2191
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.5117: real time      2.5278
    MIXING:  cpu time      0.0348: real time      0.0350
    --------------------------------------------
      LOOP:  cpu time     60.3630: real time     60.8322

 eigenvalue-minimisations  :  2576
 total energy-change (2. order) : 0.1147106E+01  (-0.1846106E+00)
 number of electron     160.0000002 magnetization 
 augmentation part        4.7456713 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.159482     -2.597696 electrons x Angstroem
 Tr[quadrupol]     -1822.922554

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.354823 eV
 added-field ion interaction         37.861871 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29317E+00    rms(broyden)= 0.29317E+00
  rms(prec ) = 0.35234E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1198
  1.6497  1.6497  1.1574  1.1574  0.9271  0.9271  0.7448  0.7448

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        84.87290412
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -141912.69215178
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       566.73365256
  PAW double counting   =     14330.17006789   -14363.44065272
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2688.37188750
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.89757839 eV

  energy without entropy =     -316.89757839  energy(sigma->0) =     -316.89757839


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  10)  ---------------------------------------


    POTLOK:  cpu time      1.0313: real time      1.0370
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time     56.2667: real time     56.7256
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.5053: real time      2.5249
    MIXING:  cpu time      0.0353: real time      0.0356
    --------------------------------------------
      LOOP:  cpu time     59.8510: real time     60.3355

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.8477758E+00  (-0.6379074E-01)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6874854 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.176141     -2.635019 electrons x Angstroem
 Tr[quadrupol]     -1824.804406

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.365093 eV
 added-field ion interaction         38.405863 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16590E+00    rms(broyden)= 0.16589E+00
  rms(prec ) = 0.24312E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1990
  2.0138  2.0138  1.1952  1.1952  0.9520  0.9520  0.8610  0.8610  0.7473

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        85.40662716
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -141950.03797188
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.24254708
  PAW double counting   =     14398.28692724   -14431.58257066
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2652.19585060
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.04980261 eV

  energy without entropy =     -316.04980261  energy(sigma->0) =     -316.04980261


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  11)  ---------------------------------------


    POTLOK:  cpu time      1.0255: real time      1.0325
    SETDIJ:  cpu time      0.0133: real time      0.0134
     EDDAV:  cpu time     56.2249: real time     56.6939
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      2.5585: real time      2.5742
    MIXING:  cpu time      0.0383: real time      0.0385
    --------------------------------------------
      LOOP:  cpu time     59.8616: real time     60.3536

 eigenvalue-minimisations  :  2560
 total energy-change (2. order) : 0.8593926E+00  (-0.2401166E-01)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6958962 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.197952     -2.683883 electrons x Angstroem
 Tr[quadrupol]     -1827.384207

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.378759 eV
 added-field ion interaction         39.118070 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66558E+00    rms(broyden)= 0.66558E+00
  rms(prec ) = 0.69095E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0821
  2.0226  2.0226  1.1942  1.1942  0.9517  0.9517  0.8591  0.8591  0.7440  0.0218

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        86.10516737
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -141974.46912496
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.48902918
  PAW double counting   =     14411.85441196   -14444.98085134
  entropy T*S    EENTRO =        -0.00817030
  eigenvalues    EBANDS =     -2628.01136101
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -315.19041004 eV

  energy without entropy =     -315.18223974  energy(sigma->0) =     -315.18632489


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  12)  ---------------------------------------


    POTLOK:  cpu time      1.0262: real time      1.0320
    SETDIJ:  cpu time      0.0191: real time      0.0191
     EDDAV:  cpu time     52.4591: real time     52.9065
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.5009: real time      2.5185
    MIXING:  cpu time      0.0369: real time      0.0371
    --------------------------------------------
      LOOP:  cpu time     56.0427: real time     56.5138

 eigenvalue-minimisations  :  2336
 total energy-change (2. order) : 0.7975926E-03  (-0.2179966E-01)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6966574 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.192186     -2.670965 electrons x Angstroem
 Tr[quadrupol]     -1827.389255

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.375121 eV
 added-field ion interaction         38.929779 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13895E+00    rms(broyden)= 0.13894E+00
  rms(prec ) = 0.21715E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1060
  2.1987  2.1987  1.2220  1.2220  0.9752  0.9752  0.9113  0.9113  0.7286  0.7286
  0.0940

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        85.92051406
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -141972.52148359
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.31053596
  PAW double counting   =     14400.17138008   -14433.28984880
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2629.61119920
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -315.18961245 eV

  energy without entropy =     -315.18961245  energy(sigma->0) =     -315.18961245


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  13)  ---------------------------------------


    POTLOK:  cpu time      1.0255: real time      1.0316
    SETDIJ:  cpu time      0.0175: real time      0.0176
     EDDAV:  cpu time     53.9891: real time     54.4135
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.5735: real time      2.5897
    MIXING:  cpu time      0.0380: real time      0.0382
    --------------------------------------------
      LOOP:  cpu time     57.6443: real time     58.0912

 eigenvalue-minimisations  :  2416
 total energy-change (2. order) : 0.3931307E+00  (-0.1396396E-01)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6636734 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.206150     -2.702250 electrons x Angstroem
 Tr[quadrupol]     -1829.660784

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.383960 eV
 added-field ion interaction         39.385765 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43811E+00    rms(broyden)= 0.43810E+00
  rms(prec ) = 0.47675E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0172
  2.2006  2.2006  1.2226  1.2226  0.9752  0.9752  0.9138  0.9138  0.7272  0.7272
  0.0977  0.0296

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        86.36766054
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -141995.95100971
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.61029942
  PAW double counting   =     14396.02374835   -14429.11001507
  entropy T*S    EENTRO =        -0.00642822
  eigenvalues    EBANDS =     -2606.56122608
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -314.79648172 eV

  energy without entropy =     -314.79005350  energy(sigma->0) =     -314.79326761


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  14)  ---------------------------------------


    POTLOK:  cpu time      1.0254: real time      1.0308
    SETDIJ:  cpu time      0.0137: real time      0.0137
     EDDAV:  cpu time     54.0150: real time     54.8375
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.5414: real time      2.5594
    MIXING:  cpu time      0.0396: real time      0.0398
    --------------------------------------------
      LOOP:  cpu time     57.6357: real time     58.4819

 eigenvalue-minimisations  :  2428
 total energy-change (2. order) : 0.9548291E-01  (-0.4657781E-01)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6950610 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.200874     -2.690430 electrons x Angstroem
 Tr[quadrupol]     -1829.751271

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.380609 eV
 added-field ion interaction         39.213487 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14367E+00    rms(broyden)= 0.14366E+00
  rms(prec ) = 0.21453E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0587
  2.3192  2.3192  1.2195  1.2195  1.1172  1.1172  0.9249  0.9249  0.9276  0.7269
  0.7269  0.1388  0.0813

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        86.19873497
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -141996.50435299
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.59184761
  PAW double counting   =     14394.41973468   -14427.50592182
  entropy T*S    EENTRO =        -0.00010362
  eigenvalues    EBANDS =     -2605.73142669
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -314.70099881 eV

  energy without entropy =     -314.70089519  energy(sigma->0) =     -314.70094700


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  15)  ---------------------------------------


    POTLOK:  cpu time      1.0279: real time      1.0340
    SETDIJ:  cpu time      0.0487: real time      0.0488
     EDDAV:  cpu time     57.2172: real time     57.7388
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.5812: real time      2.5981
    MIXING:  cpu time      0.0406: real time      0.0409
    --------------------------------------------
      LOOP:  cpu time     60.9165: real time     61.4614

 eigenvalue-minimisations  :  2616
 total energy-change (2. order) : 0.2664348E+00  (-0.1810805E-01)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6518963 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.209099     -2.708858 electrons x Angstroem
 Tr[quadrupol]     -1833.032655

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.385841 eV
 added-field ion interaction         39.482083 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40260E+00    rms(broyden)= 0.40260E+00
  rms(prec ) = 0.44720E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9909
  2.3518  2.3518  1.2198  1.2198  1.1080  1.1080  0.9244  0.9244  0.9438  0.7332
  0.7332  0.1414  0.0817  0.0315

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        86.46209896
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142028.76459550
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.89731469
  PAW double counting   =     14378.58444105   -14411.68464868
  entropy T*S    EENTRO =        -0.00850543
  eigenvalues    EBANDS =     -2573.75115814
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -314.43456401 eV

  energy without entropy =     -314.42605858  energy(sigma->0) =     -314.43031130


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  16)  ---------------------------------------


    POTLOK:  cpu time      1.0274: real time      1.0329
    SETDIJ:  cpu time      0.0106: real time      0.0106
     EDDAV:  cpu time     53.4893: real time     53.9196
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.5557: real time      2.5712
    MIXING:  cpu time      0.0426: real time      0.0429
    --------------------------------------------
      LOOP:  cpu time     57.1261: real time     57.5779

 eigenvalue-minimisations  :  2384
 total energy-change (2. order) : 0.5881133E-01  (-0.3531207E-01)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6826305 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.204203     -2.697889 electrons x Angstroem
 Tr[quadrupol]     -1833.046583

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.382722 eV
 added-field ion interaction         39.322205 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14013E+00    rms(broyden)= 0.14012E+00
  rms(prec ) = 0.18291E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0150
  2.5365  2.5365  1.2103  1.2103  1.1543  1.1543  0.8891  0.8891  0.9621  0.8301
  0.8301  0.6965  0.1464  0.1002  0.0794

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        86.30533938
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142026.89531595
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.74824516
  PAW double counting   =     14371.40567883   -14404.49915081
  entropy T*S    EENTRO =        -0.00437467
  eigenvalues    EBANDS =     -2575.26666368
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -314.37575269 eV

  energy without entropy =     -314.37137801  energy(sigma->0) =     -314.37356535


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  17)  ---------------------------------------


    POTLOK:  cpu time      1.0266: real time      1.0326
    SETDIJ:  cpu time      0.0151: real time      0.0151
     EDDAV:  cpu time     53.5124: real time     53.9435
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      2.5526: real time      2.5687
    MIXING:  cpu time      0.0443: real time      0.0445
    --------------------------------------------
      LOOP:  cpu time     57.1519: real time     57.6054

 eigenvalue-minimisations  :  2384
 total energy-change (2. order) : 0.7658925E-01  (-0.9632784E-02)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6771627 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.197526     -2.682930 electrons x Angstroem
 Tr[quadrupol]     -1835.150907

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.378490 eV
 added-field ion interaction         39.104169 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16398E+00    rms(broyden)= 0.16398E+00
  rms(prec ) = 0.19760E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0393
  2.7740  2.7740  1.2043  1.2043  1.2009  1.2009  1.0863  0.9100  0.9100  0.8795
  0.8795  0.6429  0.6429  0.1442  0.0955  0.0790

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        86.09153530
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142043.07271074
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.65256574
  PAW double counting   =     14363.21827922   -14396.30094643
  entropy T*S    EENTRO =        -0.00546870
  eigenvalues    EBANDS =     -2558.71290689
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -314.29916344 eV

  energy without entropy =     -314.29369475  energy(sigma->0) =     -314.29642909


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  18)  ---------------------------------------


    POTLOK:  cpu time      1.0247: real time      1.0302
    SETDIJ:  cpu time      0.0156: real time      0.0156
     EDDAV:  cpu time     58.2770: real time     58.7421
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.5241: real time      2.5398
    MIXING:  cpu time      0.0446: real time      0.0449
    --------------------------------------------
      LOOP:  cpu time     61.8868: real time     62.3735

 eigenvalue-minimisations  :  2656
 total energy-change (2. order) : 0.2007992E-01  (-0.3870030E-02)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6843693 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.188947     -2.663709 electrons x Angstroem
 Tr[quadrupol]     -1836.362193

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.373086 eV
 added-field ion interaction         38.824024 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17615E+00    rms(broyden)= 0.17615E+00
  rms(prec ) = 0.21728E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1126
  3.3221  3.3221  1.2093  1.2093  1.4318  1.4318  1.0027  1.0027  0.8953  0.8953
  0.8209  0.7054  0.7054  0.6412  0.1444  0.0958  0.0790

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        85.81679470
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142052.02860598
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.58956632
  PAW double counting   =     14364.62744663   -14397.70235002
  entropy T*S    EENTRO =        -0.00379799
  eigenvalues    EBANDS =     -2549.40862625
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -314.27908352 eV

  energy without entropy =     -314.27528553  energy(sigma->0) =     -314.27718453


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  19)  ---------------------------------------


    POTLOK:  cpu time      1.0284: real time      1.0339
    SETDIJ:  cpu time      0.0142: real time      0.0142
     EDDAV:  cpu time     55.9089: real time     56.3632
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.5248: real time      2.5411
    MIXING:  cpu time      0.0467: real time      0.0470
    --------------------------------------------
      LOOP:  cpu time     59.5238: real time     60.0002

 eigenvalue-minimisations  :  2528
 total energy-change (2. order) : 0.3091352E-01  (-0.4233068E-02)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6835911 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.174846     -2.632118 electrons x Angstroem
 Tr[quadrupol]     -1838.626960

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.364289 eV
 added-field ion interaction         38.363580 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18770E+00    rms(broyden)= 0.18770E+00
  rms(prec ) = 0.22500E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0853
  3.3889  3.3889  1.2106  1.2106  1.4338  1.4338  1.0289  1.0289  0.8707  0.8707
  0.8532  0.6983  0.7038  0.7038  0.3918  0.1444  0.0958  0.0790

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        85.36514747
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142070.21536679
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.55860175
  PAW double counting   =     14364.67193869   -14397.74865858
  entropy T*S    EENTRO =        -0.00351754
  eigenvalues    EBANDS =     -2530.70680405
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -314.24817000 eV

  energy without entropy =     -314.24465246  energy(sigma->0) =     -314.24641123


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  20)  ---------------------------------------


    POTLOK:  cpu time      1.0287: real time      1.0341
    SETDIJ:  cpu time      0.0136: real time      0.0137
     EDDAV:  cpu time     53.0268: real time     53.4471
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      2.5133: real time      2.5327
    MIXING:  cpu time      0.0494: real time      0.0498
    --------------------------------------------
      LOOP:  cpu time     56.6333: real time     57.0788

 eigenvalue-minimisations  :  2348
 total energy-change (2. order) : 0.1111096E-01  (-0.9491579E-03)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6870799 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.170458     -2.622286 electrons x Angstroem
 Tr[quadrupol]     -1839.107185

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.361573 eV
 added-field ion interaction         38.220278 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19217E+00    rms(broyden)= 0.19217E+00
  rms(prec ) = 0.23724E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1129
  3.5546  3.5546  1.6073  1.6073  1.2130  1.2130  0.9162  0.9162  0.9637  0.9637
  0.9504  0.9504  0.7566  0.7566  0.5555  0.3472  0.1444  0.0958  0.0790

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        85.22456126
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142074.27718508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.56979573
  PAW double counting   =     14365.32029256   -14398.39982246
  entropy T*S    EENTRO =        -0.00267675
  eigenvalues    EBANDS =     -2526.50251335
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -314.23705905 eV

  energy without entropy =     -314.23438230  energy(sigma->0) =     -314.23572067


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  21)  ---------------------------------------


    POTLOK:  cpu time      1.0303: real time      1.0372
    SETDIJ:  cpu time      0.0130: real time      0.0133
     EDDAV:  cpu time     55.5119: real time     55.9602
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.5547: real time      2.5710
    MIXING:  cpu time      0.0517: real time      0.0520
    --------------------------------------------
      LOOP:  cpu time     59.1623: real time     59.6343

 eigenvalue-minimisations  :  2488
 total energy-change (2. order) : 0.4087323E-01  (-0.1181461E-02)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6794372 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.160691     -2.600405 electrons x Angstroem
 Tr[quadrupol]     -1840.880255

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.355564 eV
 added-field ion interaction         37.901356 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18972E+00    rms(broyden)= 0.18972E+00
  rms(prec ) = 0.22084E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1633
  3.8755  3.8755  1.9093  1.9093  1.2133  1.2133  1.1343  1.1343  0.9100  0.9100
  0.9596  0.9596  0.7349  0.7349  0.6954  0.5642  0.1444  0.2134  0.0958  0.0790

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        84.91164875
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142089.04985846
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.58898498
  PAW double counting   =     14366.14808026   -14399.22655925
  entropy T*S    EENTRO =        -0.00445637
  eigenvalues    EBANDS =     -2511.39451477
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -314.19618582 eV

  energy without entropy =     -314.19172945  energy(sigma->0) =     -314.19395763


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  22)  ---------------------------------------


    POTLOK:  cpu time      1.0364: real time      1.0431
    SETDIJ:  cpu time      0.0132: real time      0.0132
     EDDAV:  cpu time     51.8711: real time     52.2881
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      2.5308: real time      2.5468
    MIXING:  cpu time      0.0535: real time      0.0538
    --------------------------------------------
      LOOP:  cpu time     55.5065: real time     55.9466

 eigenvalue-minimisations  :  2300
 total energy-change (2. order) : 0.6062116E-01  (-0.4519720E-02)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6880146 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.137185     -2.547742 electrons x Angstroem
 Tr[quadrupol]     -1843.779552

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.341308 eV
 added-field ion interaction         37.133788 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18645E+00    rms(broyden)= 0.18645E+00
  rms(prec ) = 0.22999E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1689
  3.9101  3.9101  2.0859  2.0859  1.2111  1.2111  1.1209  1.1209  0.9921  0.9921
  0.8661  0.8661  0.7927  0.7927  0.8069  0.6884  0.5576  0.1444  0.2157  0.0958
  0.0790

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        84.15833617
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142112.21961571
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.56945509
  PAW double counting   =     14367.33934167   -14400.41994756
  entropy T*S    EENTRO =        -0.00278365
  eigenvalues    EBANDS =     -2487.39083972
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -314.13556466 eV

  energy without entropy =     -314.13278101  energy(sigma->0) =     -314.13417284


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  23)  ---------------------------------------


    POTLOK:  cpu time      1.0374: real time      1.0430
    SETDIJ:  cpu time      0.0164: real time      0.0164
     EDDAV:  cpu time     53.2527: real time     53.7105
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.5248: real time      2.5434
    MIXING:  cpu time      0.0569: real time      0.0573
    --------------------------------------------
      LOOP:  cpu time     56.8889: real time     57.3713

 eigenvalue-minimisations  :  2360
 total energy-change (2. order) : 0.4357983E-01  (-0.4904851E-03)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6836216 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.128582     -2.528467 electrons x Angstroem
 Tr[quadrupol]     -1845.197042

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.336163 eV
 added-field ion interaction         36.852854 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17075E+00    rms(broyden)= 0.17075E+00
  rms(prec ) = 0.20781E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1275
  3.9012  3.9012  2.0809  2.0809  1.2109  1.2109  1.1429  1.1429  1.0056  1.0056
  0.8725  0.8725  0.7909  0.7909  0.7895  0.6951  0.5461  0.2295  0.1444  0.2152
  0.0958  0.0790

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        83.88254716
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142124.16041021
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.60759791
  PAW double counting   =     14367.90986510   -14400.99265606
  entropy T*S    EENTRO =        -0.00342862
  eigenvalues    EBANDS =     -2475.16598916
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -314.09198484 eV

  energy without entropy =     -314.08855621  energy(sigma->0) =     -314.09027052


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  24)  ---------------------------------------


    POTLOK:  cpu time      1.0358: real time      1.0420
    SETDIJ:  cpu time      0.0147: real time      0.0147
     EDDAV:  cpu time     53.0256: real time     53.4412
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.5158: real time      2.5318
    MIXING:  cpu time      0.0592: real time      0.0596
    --------------------------------------------
      LOOP:  cpu time     56.6518: real time     57.0901

 eigenvalue-minimisations  :  2368
 total energy-change (2. order) : 0.3115846E-02  (-0.6931126E-04)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6841034 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.127872     -2.526877 electrons x Angstroem
 Tr[quadrupol]     -1845.269158

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.335740 eV
 added-field ion interaction         36.829675 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17018E+00    rms(broyden)= 0.17018E+00
  rms(prec ) = 0.20830E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1223
  3.9203  3.9203  2.0747  2.0747  1.2114  1.2114  1.1403  1.1403  1.0516  1.0516
  0.8890  0.8890  0.5871  0.5871  0.7785  0.7785  0.7804  0.6557  0.5369  0.1444
  0.2146  0.0958  0.0790

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        83.85979058
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142124.62264199
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.60421961
  PAW double counting   =     14367.53839046   -14400.62064159
  entropy T*S    EENTRO =        -0.00340282
  eigenvalues    EBANDS =     -2474.67507228
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -314.08886899 eV

  energy without entropy =     -314.08546617  energy(sigma->0) =     -314.08716758


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  25)  ---------------------------------------


    POTLOK:  cpu time      1.2752: real time      1.2822
    SETDIJ:  cpu time      0.0167: real time      0.0167
     EDDAV:  cpu time     56.9519: real time     57.4151
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.5180: real time      2.5340
    MIXING:  cpu time      0.0606: real time      0.0611
    --------------------------------------------
      LOOP:  cpu time     60.8230: real time     61.3097

 eigenvalue-minimisations  :  2552
 total energy-change (2. order) : 0.5244619E-01  (-0.3858941E-03)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6826456 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.115385     -2.498901 electrons x Angstroem
 Tr[quadrupol]     -1847.167738

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.328347 eV
 added-field ion interaction         36.421919 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16134E+00    rms(broyden)= 0.16134E+00
  rms(prec ) = 0.19796E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1954
  4.1901  4.1901  2.1166  2.1166  1.2053  1.2053  1.2691  1.2691  1.2962  1.2962
  1.0117  1.0117  0.8962  0.8962  0.8262  0.8091  0.8091  0.6297  0.6297  0.4817
  0.2143  0.1444  0.0958  0.0790

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        83.45942835
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142139.46052627
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.60455192
  PAW double counting   =     14368.17872172   -14401.25589228
  entropy T*S    EENTRO =        -0.00332963
  eigenvalues    EBANDS =     -2459.38986567
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -314.03642280 eV

  energy without entropy =     -314.03309317  energy(sigma->0) =     -314.03475799


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  26)  ---------------------------------------


    POTLOK:  cpu time      1.0336: real time      1.0396
    SETDIJ:  cpu time      0.0136: real time      0.0137
     EDDAV:  cpu time     54.9775: real time     55.4486
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.5551: real time      2.5710
    MIXING:  cpu time      0.0662: real time      0.0666
    --------------------------------------------
      LOOP:  cpu time     58.6466: real time     59.1401

 eigenvalue-minimisations  :  2488
 total energy-change (2. order) : 0.1340034E+00  (-0.2164398E-02)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6732383 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.079349     -2.418167 electrons x Angstroem
 Tr[quadrupol]     -1852.889959

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.307474 eV
 added-field ion interaction         35.245203 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12291E+00    rms(broyden)= 0.12291E+00
  rms(prec ) = 0.14518E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1490
  4.1948  4.1948  2.1198  2.1198  1.2054  1.2054  1.2807  1.2807  1.2846  1.2846
  1.0105  1.0105  0.8962  0.8962  0.8233  0.8093  0.8093  0.6281  0.6281  0.4806
  0.2143  0.1444  0.0958  0.0790  0.0288

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        82.30358567
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142184.40780877
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.62159065
  PAW double counting   =     14365.05193571   -14398.12231794
  entropy T*S    EENTRO =        -0.00488322
  eigenvalues    EBANDS =     -2413.17501051
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.90241936 eV

  energy without entropy =     -313.89753614  energy(sigma->0) =     -313.89997775


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  27)  ---------------------------------------


    POTLOK:  cpu time      1.0383: real time      1.0437
    SETDIJ:  cpu time      0.0107: real time      0.0107
     EDDAV:  cpu time     51.4524: real time     51.8697
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.5534: real time      2.5711
    MIXING:  cpu time      0.0654: real time      0.0658
    --------------------------------------------
      LOOP:  cpu time     55.1210: real time     55.5617

 eigenvalue-minimisations  :  2280
 total energy-change (2. order) :-0.1057966E-02  (-0.7062896E-03)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6738472 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.079153     -2.417728 electrons x Angstroem
 Tr[quadrupol]     -1852.893200

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.307362 eV
 added-field ion interaction         35.238804 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12168E+00    rms(broyden)= 0.12168E+00
  rms(prec ) = 0.14422E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1219
  4.1906  4.1906  2.1193  2.1193  1.2048  1.2048  1.3370  1.3370  1.2218  1.2218
  1.0249  1.0249  0.8952  0.8952  0.8179  0.8179  0.8017  0.6283  0.6283  0.4778
  0.2826  0.1444  0.0790  0.0958  0.2142  0.1937

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        82.29729799
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142184.36279768
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.61869296
  PAW double counting   =     14364.90235079   -14397.97282832
  entropy T*S    EENTRO =        -0.00495389
  eigenvalues    EBANDS =     -2413.21172824
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.90347733 eV

  energy without entropy =     -313.89852344  energy(sigma->0) =     -313.90100038


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  28)  ---------------------------------------


    POTLOK:  cpu time      1.0342: real time      1.0404
    SETDIJ:  cpu time      0.0131: real time      0.0131
     EDDAV:  cpu time     61.4688: real time     61.9851
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.5532: real time      2.5722
    MIXING:  cpu time      0.0715: real time      0.0719
    --------------------------------------------
      LOOP:  cpu time     65.1414: real time     65.6834

 eigenvalue-minimisations  :  2840
 total energy-change (2. order) :-0.9870081E-03  (-0.2467707E-04)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6740525 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.079355     -2.418180 electrons x Angstroem
 Tr[quadrupol]     -1852.864116

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.307477 eV
 added-field ion interaction         35.245394 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12273E+00    rms(broyden)= 0.12273E+00
  rms(prec ) = 0.14520E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1145
  4.2102  4.2102  2.0056  2.0056  1.3969  1.3969  1.2024  1.2024  1.2503  1.2503
  1.0652  1.0652  0.8926  0.8926  0.8136  0.8136  0.7877  0.6213  0.6213  0.5364
  0.5364  0.4652  0.3171  0.2143  0.1444  0.0790  0.0958

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        82.30377382
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142184.13430952
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.61689707
  PAW double counting   =     14364.94342226   -14398.01343663
  entropy T*S    EENTRO =        -0.00492211
  eigenvalues    EBANDS =     -2413.44637828
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.90446434 eV

  energy without entropy =     -313.89954222  energy(sigma->0) =     -313.90200328


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  29)  ---------------------------------------


    POTLOK:  cpu time      1.0354: real time      1.0410
    SETDIJ:  cpu time      0.0142: real time      0.0142
     EDDAV:  cpu time     54.9571: real time     55.3990
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.6621: real time      2.6779
    MIXING:  cpu time      0.0718: real time      0.0722
    --------------------------------------------
      LOOP:  cpu time     58.7413: real time     59.2050

 eigenvalue-minimisations  :  2488
 total energy-change (2. order) : 0.2985953E-01  (-0.1514533E-02)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6782085 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.063770     -2.383263 electrons x Angstroem
 Tr[quadrupol]     -1855.096438

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.298662 eV
 added-field ion interaction         34.736477 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13387E+00    rms(broyden)= 0.13387E+00
  rms(prec ) = 0.15695E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1656
  4.4540  4.4540  2.1401  2.1401  1.6530  1.6530  1.2108  1.2108  1.1345  1.1345
  1.1405  1.1405  0.9372  0.9372  0.8952  0.8952  0.8212  0.8212  0.7929  0.6394
  0.6394  0.4977  0.3811  0.3811  0.1444  0.2143  0.0958  0.0790

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        81.80367216
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142199.94257477
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.56684996
  PAW double counting   =     14365.35073755   -14398.41686541
  entropy T*S    EENTRO =        -0.00476183
  eigenvalues    EBANDS =     -2397.06215152
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.87460481 eV

  energy without entropy =     -313.86984298  energy(sigma->0) =     -313.87222389


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  30)  ---------------------------------------


    POTLOK:  cpu time      1.1119: real time      1.1186
    SETDIJ:  cpu time      0.1551: real time      0.1556
     EDDAV:  cpu time     52.4531: real time     52.9171
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.5692: real time      2.5854
    MIXING:  cpu time      0.0770: real time      0.0775
    --------------------------------------------
      LOOP:  cpu time     56.3669: real time     56.8549

 eigenvalue-minimisations  :  2328
 total energy-change (2. order) : 0.7938085E-01  (-0.2511782E-02)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6527555 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.028273     -2.303735 electrons x Angstroem
 Tr[quadrupol]     -1860.830545

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.279062 eV
 added-field ion interaction         33.577348 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21438E+00    rms(broyden)= 0.21437E+00
  rms(prec ) = 0.24208E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1327
  4.5378  4.5378  2.2566  2.2566  1.5727  1.5727  1.2125  1.2125  1.1410  1.1410
  1.0946  1.0946  0.9008  0.9008  0.8950  0.8950  0.8095  0.8095  0.7712  0.6862
  0.5898  0.4607  0.3363  0.3363  0.1444  0.0790  0.0958  0.2143  0.2945

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        80.66414258
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142244.85963371
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.63842918
  PAW double counting   =     14362.91452859   -14395.98503797
  entropy T*S    EENTRO =        -0.01086747
  eigenvalues    EBANDS =     -2350.98727420
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.79522395 eV

  energy without entropy =     -313.78435648  energy(sigma->0) =     -313.78979022


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  31)  ---------------------------------------


    POTLOK:  cpu time      1.0293: real time      1.0349
    SETDIJ:  cpu time      0.0166: real time      0.0172
     EDDAV:  cpu time     52.8293: real time     53.2690
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.5632: real time      2.5809
    MIXING:  cpu time      0.0797: real time      0.0802
    --------------------------------------------
      LOOP:  cpu time     56.5186: real time     56.9828

 eigenvalue-minimisations  :  2388
 total energy-change (2. order) : 0.6083452E-02  (-0.9091132E-03)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6626330 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.028359     -2.303927 electrons x Angstroem
 Tr[quadrupol]     -1860.629422

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.279109 eV
 added-field ion interaction         33.580147 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12644E+00    rms(broyden)= 0.12644E+00
  rms(prec ) = 0.13538E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1588
  4.8347  4.8347  2.3732  2.3732  1.8012  1.8012  1.2201  1.2201  1.2539  1.2539
  0.8733  0.8733  1.0220  1.0220  0.9049  0.9049  0.7896  0.7896  0.7134  0.7134
  0.6181  0.4982  0.4431  0.4431  0.3282  0.3282  0.2143  0.1444  0.0790  0.0958

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        80.66689452
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142243.07109068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.62205703
  PAW double counting   =     14362.17865294   -14395.24764456
  entropy T*S    EENTRO =        -0.01133284
  eigenvalues    EBANDS =     -2352.75716595
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.78914050 eV

  energy without entropy =     -313.77780766  energy(sigma->0) =     -313.78347408


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  32)  ---------------------------------------


    POTLOK:  cpu time      1.0257: real time      1.0313
    SETDIJ:  cpu time      0.0157: real time      0.0157
     EDDAV:  cpu time     52.2336: real time     52.6762
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      2.5565: real time      2.5757
    MIXING:  cpu time      0.0824: real time      0.0830
    --------------------------------------------
      LOOP:  cpu time     55.9148: real time     56.3829

 eigenvalue-minimisations  :  2296
 total energy-change (2. order) : 0.3044389E-01  (-0.1478486E-02)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6548211 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.007734     -2.257719 electrons x Angstroem
 Tr[quadrupol]     -1863.874536

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.268025 eV
 added-field ion interaction         32.906657 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17298E+00    rms(broyden)= 0.17298E+00
  rms(prec ) = 0.19466E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1765
  5.1362  5.1362  2.3812  2.3812  1.6880  1.6880  1.3845  1.3845  1.1984  1.1984
  1.0307  1.0307  0.9794  0.9794  0.8947  0.8947  0.7036  0.7036  0.7617  0.7617
  0.6759  0.6759  0.5679  0.5679  0.5387  0.0790  0.0958  0.1444  0.2975  0.2975
  0.2143

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        80.00448792
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142267.56865247
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.63748573
  PAW double counting   =     14361.52903263   -14394.59540146
  entropy T*S    EENTRO =        -0.01159770
  eigenvalues    EBANDS =     -2327.58454032
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.75869661 eV

  energy without entropy =     -313.74709891  energy(sigma->0) =     -313.75289776


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  33)  ---------------------------------------


    POTLOK:  cpu time      1.0244: real time      1.0300
    SETDIJ:  cpu time      0.0132: real time      0.0133
     EDDAV:  cpu time     52.5927: real time     53.0203
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.6012: real time      2.6175
    MIXING:  cpu time      0.0834: real time      0.0839
    --------------------------------------------
      LOOP:  cpu time     56.3156: real time     56.7658

 eigenvalue-minimisations  :  2320
 total energy-change (2. order) : 0.2741435E-01  (-0.3220901E-02)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6711072 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.996873     -2.233387 electrons x Angstroem
 Tr[quadrupol]     -1865.385148

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.262279 eV
 added-field ion interaction         32.552006 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.93932E-01    rms(broyden)= 0.93927E-01
  rms(prec ) = 0.11679E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2240
  5.7928  5.7928  2.3705  2.3705  2.0911  2.0911  1.4500  1.4500  1.1943  1.1943
  0.9542  0.9542  0.9918  0.9918  0.9132  0.9132  0.7642  0.7642  0.7484  0.7484
  0.6978  0.5753  0.5753  0.5842  0.5842  0.4724  0.0790  0.0958  0.1444  0.3019
  0.3019  0.2143

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        79.65558338
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142279.66797117
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.68864764
  PAW double counting   =     14362.75795876   -14395.82582521
  entropy T*S    EENTRO =        -0.00535517
  eigenvalues    EBANDS =     -2315.16480954
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.73128227 eV

  energy without entropy =     -313.72592709  energy(sigma->0) =     -313.72860468


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  34)  ---------------------------------------


    POTLOK:  cpu time      1.0248: real time      1.0304
    SETDIJ:  cpu time      0.0100: real time      0.0100
     EDDAV:  cpu time     51.0041: real time     51.4153
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.5622: real time      2.5782
    MIXING:  cpu time      0.0909: real time      0.0914
    --------------------------------------------
      LOOP:  cpu time     54.6925: real time     55.1258

 eigenvalue-minimisations  :  2248
 total energy-change (2. order) : 0.2941832E-01  (-0.8486119E-03)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6691494 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.973877     -2.181866 electrons x Angstroem
 Tr[quadrupol]     -1869.043439

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.250318 eV
 added-field ion interaction         31.801085 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.93207E-01    rms(broyden)= 0.93207E-01
  rms(prec ) = 0.11753E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2676
  6.3091  6.3091  2.6638  2.6638  2.0645  2.0645  1.2533  1.2533  1.2369  1.2369
  1.1521  1.1521  1.0343  1.0343  0.7733  0.7733  0.9009  0.9009  0.6773  0.6773
  0.7296  0.7296  0.7017  0.7017  0.5976  0.5976  0.5106  0.1444  0.0790  0.0958
  0.2989  0.2989  0.2143

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        78.91662342
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142307.63027103
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.74209389
  PAW double counting   =     14363.39066864   -14396.46077775
  entropy T*S    EENTRO =        -0.00500298
  eigenvalues    EBANDS =     -2286.48568718
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.70186395 eV

  energy without entropy =     -313.69686096  energy(sigma->0) =     -313.69936245


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  35)  ---------------------------------------


    POTLOK:  cpu time      1.0205: real time      1.0261
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time     56.3054: real time     56.7540
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.5659: real time      2.5824
    MIXING:  cpu time      0.0911: real time      0.0916
    --------------------------------------------
      LOOP:  cpu time     59.9953: real time     60.4666

 eigenvalue-minimisations  :  2504
 total energy-change (2. order) : 0.2620845E-01  (-0.1583462E-02)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6659830 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.956696     -2.143375 electrons x Angstroem
 Tr[quadrupol]     -1872.164485

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.241564 eV
 added-field ion interaction         31.240062 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10330E+00    rms(broyden)= 0.10330E+00
  rms(prec ) = 0.12590E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2973
  6.8018  6.8018  2.7502  2.7502  2.1363  2.1363  1.4193  1.4193  1.1954  1.1954
  1.1526  1.1526  1.0679  1.0679  0.7862  0.7862  0.8876  0.8876  0.7352  0.7352
  0.7577  0.7577  0.7230  0.7230  0.6001  0.5272  0.5272  0.4943  0.1444  0.0790
  0.0958  0.2143  0.2999  0.2999

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        78.36435466
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142331.50719702
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.80065633
  PAW double counting   =     14364.03897039   -14397.11320599
  entropy T*S    EENTRO =        -0.00469305
  eigenvalues    EBANDS =     -2262.08502987
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.67565549 eV

  energy without entropy =     -313.67096244  energy(sigma->0) =     -313.67330897


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  36)  ---------------------------------------


    POTLOK:  cpu time      1.0202: real time      1.0265
    SETDIJ:  cpu time      0.0106: real time      0.0107
     EDDAV:  cpu time     51.4716: real time     51.9044
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.5634: real time      2.5799
    MIXING:  cpu time      0.0968: real time      0.0978
    --------------------------------------------
      LOOP:  cpu time     55.1631: real time     55.6198

 eigenvalue-minimisations  :  2272
 total energy-change (2. order) : 0.2334747E-01  (-0.2415743E-03)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6647572 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.943310     -2.113385 electrons x Angstroem
 Tr[quadrupol]     -1874.990118

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.234851 eV
 added-field ion interaction         30.802963 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10521E+00    rms(broyden)= 0.10521E+00
  rms(prec ) = 0.12708E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3514
  8.4289  6.6627  2.8381  2.8381  2.3987  2.3987  1.2318  1.2318  1.1932  1.1932
  1.2704  1.2704  0.9642  0.9642  0.7718  0.7718  0.9909  0.9909  0.9076  0.9076
  0.7833  0.7833  0.6098  0.6098  0.7112  0.7112  0.6158  0.6158  0.4995  0.1444
  0.0790  0.0958  0.2143  0.2997  0.2997

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        77.93396854
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142352.89265513
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.84762295
  PAW double counting   =     14365.87627810   -14398.95086918
  entropy T*S    EENTRO =        -0.00481929
  eigenvalues    EBANDS =     -2240.29232305
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.65230802 eV

  energy without entropy =     -313.64748873  energy(sigma->0) =     -313.64989837


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  37)  ---------------------------------------


    POTLOK:  cpu time      1.0214: real time      1.0272
    SETDIJ:  cpu time      0.0080: real time      0.0080
     EDDAV:  cpu time     51.4846: real time     51.9152
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.5822: real time      2.5985
    MIXING:  cpu time      0.0978: real time      0.0984
    --------------------------------------------
      LOOP:  cpu time     55.1947: real time     55.6480

 eigenvalue-minimisations  :  2280
 total energy-change (2. order) : 0.2406666E-01  (-0.3785333E-03)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6588402 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.931215     -2.086287 electrons x Angstroem
 Tr[quadrupol]     -1878.049489

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.228867 eV
 added-field ion interaction         30.407999 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.87954E-01    rms(broyden)= 0.87954E-01
  rms(prec ) = 0.10426E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3356
  8.5300  7.0378  2.8630  2.8630  2.3508  2.3508  1.3036  1.3036  1.2102  1.2102
  1.2267  1.2267  0.9568  0.9568  1.0396  1.0396  0.8987  0.8987  0.7610  0.7610
  0.7895  0.7895  0.7265  0.7265  0.5982  0.5982  0.5804  0.5475  0.5046  0.1444
  0.0790  0.0958  0.2143  0.2997  0.2997  0.2997

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        77.54498768
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142375.63382555
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.90900838
  PAW double counting   =     14366.43792782   -14399.51563227
  entropy T*S    EENTRO =        -0.00588860
  eigenvalues    EBANDS =     -2217.19530787
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.62824136 eV

  energy without entropy =     -313.62235276  energy(sigma->0) =     -313.62529706


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  38)  ---------------------------------------


    POTLOK:  cpu time      1.0136: real time      1.0191
    SETDIJ:  cpu time      0.0151: real time      0.0152
     EDDAV:  cpu time     54.4490: real time     54.9375
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.5668: real time      2.5925
    MIXING:  cpu time      0.0997: real time      0.1066
    --------------------------------------------
      LOOP:  cpu time     58.1450: real time     58.6717

 eigenvalue-minimisations  :  2448
 total energy-change (2. order) : 0.3720915E-02  (-0.2269611E-03)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6578102 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.930948     -2.085689 electrons x Angstroem
 Tr[quadrupol]     -1878.776302

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.228736 eV
 added-field ion interaction         30.399279 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.85600E-01    rms(broyden)= 0.85600E-01
  rms(prec ) = 0.10099E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3849
  9.0366  7.8671  2.8468  2.8468  2.3257  1.8140  1.8140  1.4209  1.4209  1.2093
  1.2093  1.1154  1.1154  1.0185  1.0185  1.1073  0.7722  0.7722  0.8922  0.8922
  0.7161  0.7161  0.8558  0.8558  0.8071  0.6699  0.6699  0.6181  0.5930  0.5930
  0.4990  0.1444  0.0790  0.0958  0.2143  0.2997  0.2997

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        77.53639922
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142379.47970442
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.90984268
  PAW double counting   =     14368.32462074   -14401.40090534
  entropy T*S    EENTRO =        -0.00601289
  eigenvalues    EBANDS =     -2213.33924948
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.62452044 eV

  energy without entropy =     -313.61850755  energy(sigma->0) =     -313.62151400


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  39)  ---------------------------------------


    POTLOK:  cpu time      1.0120: real time      1.0203
    SETDIJ:  cpu time      0.0136: real time      0.0137
     EDDAV:  cpu time     53.7169: real time     54.1481
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      2.5659: real time      2.5914
    MIXING:  cpu time      0.1066: real time      0.1074
    --------------------------------------------
      LOOP:  cpu time     57.4159: real time     57.8817

 eigenvalue-minimisations  :  2408
 total energy-change (2. order) : 0.9217322E-02  (-0.6609913E-03)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6452853 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.931415     -2.086736 electrons x Angstroem
 Tr[quadrupol]     -1879.803980

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.228966 eV
 added-field ion interaction         30.414543 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.60699E-01    rms(broyden)= 0.60697E-01
  rms(prec ) = 0.71537E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3631
  8.9422  8.2203  2.9210  2.9210  2.2821  1.7933  1.7933  1.4561  1.4561  1.2100
  1.2100  1.1127  1.1127  1.0084  1.0084  0.7758  0.7758  1.0744  0.8789  0.8789
  0.7460  0.7460  0.8669  0.8669  0.8088  0.6468  0.6468  0.6320  0.5957  0.5957
  0.4988  0.2997  0.2997  0.0790  0.0958  0.1444  0.2143  0.1809

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        77.55143404
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142384.92394782
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.91111204
  PAW double counting   =     14369.13928981   -14402.21320946
  entropy T*S    EENTRO =        -0.01315433
  eigenvalues    EBANDS =     -2207.89731645
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.61530312 eV

  energy without entropy =     -313.60214879  energy(sigma->0) =     -313.60872596


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  40)  ---------------------------------------


    POTLOK:  cpu time      1.0123: real time      1.0190
    SETDIJ:  cpu time      0.0132: real time      0.0132
     EDDAV:  cpu time     55.8301: real time     56.3031
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.5707: real time      2.5896
    MIXING:  cpu time      0.1115: real time      0.1121
    --------------------------------------------
      LOOP:  cpu time     59.5384: real time     60.0378

 eigenvalue-minimisations  :  2520
 total energy-change (2. order) : 0.1473399E-03  (-0.6055658E-03)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6511382 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.934182     -2.092934 electrons x Angstroem
 Tr[quadrupol]     -1879.570391

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.230328 eV
 added-field ion interaction         30.504881 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27423E-01    rms(broyden)= 0.27423E-01
  rms(prec ) = 0.33102E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4343
 11.3423  8.5600  2.9762  2.9762  1.6973  1.6973  1.4728  1.4728  1.5827  1.5827
  1.3347  1.3347  1.1995  1.1995  1.1545  1.1545  0.7825  0.7825  0.9040  0.9040
  0.7603  0.7603  0.8519  0.8519  0.7462  0.7241  0.7241  0.5616  0.5616  0.5611
  0.5452  0.5452  0.4986  0.1444  0.0790  0.0958  0.2143  0.2997  0.2997

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        77.64040932
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142381.99922469
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.89904156
  PAW double counting   =     14369.41789104   -14402.49187256
  entropy T*S    EENTRO =        -0.01084517
  eigenvalues    EBANDS =     -2210.90104433
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.61515578 eV

  energy without entropy =     -313.60431061  energy(sigma->0) =     -313.60973320


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  41)  ---------------------------------------


    POTLOK:  cpu time      1.0128: real time      1.0182
    SETDIJ:  cpu time      0.0138: real time      0.0139
     EDDAV:  cpu time     53.4277: real time     53.8806
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.5732: real time      2.5899
    MIXING:  cpu time      0.1164: real time      0.1170
    --------------------------------------------
      LOOP:  cpu time     57.1448: real time     57.6205

 eigenvalue-minimisations  :  2352
 total energy-change (2. order) : 0.4117153E-02  (-0.2537569E-03)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6431030 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.931854     -2.087720 electrons x Angstroem
 Tr[quadrupol]     -1880.840710

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.229182 eV
 added-field ion interaction         30.428878 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.70149E-01    rms(broyden)= 0.70148E-01
  rms(prec ) = 0.87859E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4148
 11.2269  8.6942  2.9912  2.9912  1.7767  1.7767  1.6043  1.6043  1.6390  1.6390
  1.2035  1.2035  1.1514  1.1514  1.2087  1.2087  0.7792  0.7792  0.9002  0.9002
  0.7880  0.7880  0.8395  0.8395  0.7493  0.7137  0.7137  0.5924  0.5924  0.5624
  0.5624  0.5700  0.4985  0.1444  0.0790  0.0958  0.2997  0.2997  0.2143  0.2189

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        77.56555252
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142389.24769749
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.89002110
  PAW double counting   =     14368.76932370   -14401.84067261
  entropy T*S    EENTRO =        -0.01420199
  eigenvalues    EBANDS =     -2203.56385291
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.61103863 eV

  energy without entropy =     -313.59683664  energy(sigma->0) =     -313.60393763


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  42)  ---------------------------------------


    POTLOK:  cpu time      1.0143: real time      1.0200
    SETDIJ:  cpu time      0.0144: real time      0.0144
     EDDAV:  cpu time     52.7064: real time     53.1526
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.5716: real time      2.5876
    MIXING:  cpu time      0.1225: real time      0.1232
    --------------------------------------------
      LOOP:  cpu time     56.4297: real time     56.8984

 eigenvalue-minimisations  :  2364
 total energy-change (2. order) : 0.3467952E-03  (-0.9644044E-04)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6489409 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.934859     -2.094451 electrons x Angstroem
 Tr[quadrupol]     -1880.690197

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.230662 eV
 added-field ion interaction         30.526984 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27872E-01    rms(broyden)= 0.27871E-01
  rms(prec ) = 0.35088E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5264
 11.3568 11.3568  3.4298  3.4298  2.2157  2.2157  1.8434  1.8434  1.8128  1.1858
  1.1858  1.2134  1.2134  1.2800  1.0571  1.0571  0.7727  0.7727  0.9188  0.9188
  0.9533  0.9533  0.7923  0.7923  0.6977  0.6977  0.7286  0.7286  0.7336  0.6025
  0.6025  0.5924  0.5924  0.4982  0.1444  0.0790  0.0958  0.4019  0.2143  0.2997
  0.2997

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        77.66217873
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142386.54103582
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.88071983
  PAW double counting   =     14368.52786051   -14401.59852030
  entropy T*S    EENTRO =        -0.01226846
  eigenvalues    EBANDS =     -2206.36011537
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.61069183 eV

  energy without entropy =     -313.59842338  energy(sigma->0) =     -313.60455761


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  43)  ---------------------------------------


    POTLOK:  cpu time      1.0094: real time      1.0152
    SETDIJ:  cpu time      0.0142: real time      0.0142
     EDDAV:  cpu time     51.4140: real time     51.8440
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.5701: real time      2.5885
    MIXING:  cpu time      0.1226: real time      0.1232
    --------------------------------------------
      LOOP:  cpu time     55.1310: real time     55.5858

 eigenvalue-minimisations  :  2288
 total energy-change (2. order) :-0.5584076E-02  (-0.1950712E-02)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6247919 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.934428     -2.093487 electrons x Angstroem
 Tr[quadrupol]     -1883.615905

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.230450 eV
 added-field ion interaction         30.512943 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25997E+00    rms(broyden)= 0.25997E+00
  rms(prec ) = 0.31501E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5112
 11.4792 11.4792  3.5240  3.5240  2.3396  2.3396  1.8273  1.8273  1.4959  1.4959
  1.2214  1.2214  1.2096  1.2096  1.0056  1.0056  0.7751  0.7751  0.9639  0.9639
  0.9031  0.9031  0.8008  0.8008  0.7671  0.7671  0.7304  0.7304  0.7340  0.6124
  0.6124  0.5842  0.5842  0.4984  0.4185  0.1444  0.0790  0.0958  0.2997  0.2997
  0.2143  0.2085

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        77.64834945
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142400.30110596
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.88058038
  PAW double counting   =     14368.18117485   -14401.25018150
  entropy T*S    EENTRO =        -0.01362191
  eigenvalues    EBANDS =     -2192.59196026
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.61627591 eV

  energy without entropy =     -313.60265400  energy(sigma->0) =     -313.60946495


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  44)  ---------------------------------------


    POTLOK:  cpu time      1.0115: real time      1.0170
    SETDIJ:  cpu time      0.0134: real time      0.0135
     EDDAV:  cpu time     53.4288: real time     53.8460
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.5767: real time      2.5921
    MIXING:  cpu time      0.1286: real time      0.1296
    --------------------------------------------
      LOOP:  cpu time     57.1597: real time     57.5989

 eigenvalue-minimisations  :  2388
 total energy-change (2. order) : 0.1146748E-01  (-0.2267182E-03)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6539795 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.937136     -2.099553 electrons x Angstroem
 Tr[quadrupol]     -1883.116366

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.231787 eV
 added-field ion interaction         30.601349 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34875E-01    rms(broyden)= 0.34865E-01
  rms(prec ) = 0.42412E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5587
 14.0178 10.5542  3.6721  3.6721  2.3426  2.3426  2.2149  1.9166  1.9166  1.2476
  1.2476  1.2123  1.2123  1.0821  1.0821  1.0364  1.0364  0.7765  0.7765  1.0273
  0.8893  0.8893  0.7438  0.7438  0.7929  0.7929  0.7548  0.7548  0.7438  0.7438
  0.6225  0.6225  0.5763  0.5763  0.4975  0.4553  0.1444  0.0790  0.0958  0.2143
  0.2997  0.2997  0.3058

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        77.73541885
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142394.02680506
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.84673096
  PAW double counting   =     14367.77803643   -14400.84759296
  entropy T*S    EENTRO =        -0.00974603
  eigenvalues    EBANDS =     -2198.91133968
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.60480843 eV

  energy without entropy =     -313.59506240  energy(sigma->0) =     -313.59993542


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  45)  ---------------------------------------


    POTLOK:  cpu time      1.0089: real time      1.0145
    SETDIJ:  cpu time      0.0150: real time      0.0150
     EDDAV:  cpu time     52.2873: real time     52.7666
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.5723: real time      2.5930
    MIXING:  cpu time      0.1315: real time      0.1321
    --------------------------------------------
      LOOP:  cpu time     56.0156: real time     56.5217

 eigenvalue-minimisations  :  2272
 total energy-change (2. order) : 0.1082411E-01  (-0.9112460E-04)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6528343 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.930921     -2.085629 electrons x Angstroem
 Tr[quadrupol]     -1885.704947

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.228723 eV
 added-field ion interaction         30.398409 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32955E-01    rms(broyden)= 0.32954E-01
  rms(prec ) = 0.40184E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6097
 15.0001 11.1467  3.7831  3.7831  2.5471  2.5471  2.1468  2.1468  2.0977  1.2231
  1.2231  1.2939  1.2939  1.2083  1.2083  0.7760  0.7760  0.9590  0.9590  0.9727
  0.9727  0.9210  0.9210  0.9011  0.7361  0.7361  0.7869  0.7869  0.7447  0.7306
  0.7306  0.6182  0.6182  0.5780  0.5780  0.4981  0.4467  0.1444  0.0790  0.0958
  0.2143  0.2997  0.2997  0.2985

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        77.53554267
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142409.78377738
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.87078227
  PAW double counting   =     14369.09844946   -14402.16903954
  entropy T*S    EENTRO =        -0.00976689
  eigenvalues    EBANDS =     -2182.96666398
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.59398433 eV

  energy without entropy =     -313.58421744  energy(sigma->0) =     -313.58910088


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  46)  ---------------------------------------


    POTLOK:  cpu time      1.0109: real time      1.0163
    SETDIJ:  cpu time      0.0165: real time      0.0165
     EDDAV:  cpu time     50.6895: real time     51.0990
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.5676: real time      2.5894
    MIXING:  cpu time      0.1233: real time      0.1242
    --------------------------------------------
      LOOP:  cpu time     54.4083: real time     54.8459

 eigenvalue-minimisations  :  2240
 total energy-change (2. order) : 0.7832939E-02  (-0.3521972E-03)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6549694 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.930937     -2.085665 electrons x Angstroem
 Tr[quadrupol]     -1888.672051

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.228731 eV
 added-field ion interaction         30.398938 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47917E-01    rms(broyden)= 0.47917E-01
  rms(prec ) = 0.61404E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5818
 11.0020 11.0020  3.8916  3.8916  2.4125  2.4125  2.3806  2.3806  1.7524  1.7524
  1.1891  1.1891  1.0640  1.0640  0.7919  0.7919  1.1431  1.1431  0.8914  0.8914
  0.7421  0.7421  0.8818  0.8818  0.0879  0.0879  0.1364  0.1946  0.3280  0.3280
  0.2536  0.7578  0.7578  0.6202  0.6202  0.7029  0.5755  0.5755  0.4518  0.5076

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        77.53606363
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142423.36541195
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.87992336
  PAW double counting   =     14368.29423341   -14401.36730142
  entropy T*S    EENTRO =        -0.00766978
  eigenvalues    EBANDS =     -2169.38647769
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.58615139 eV

  energy without entropy =     -313.57848161  energy(sigma->0) =     -313.58231650


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  47)  ---------------------------------------


    POTLOK:  cpu time      1.0014: real time      1.0079
    SETDIJ:  cpu time      0.0131: real time      0.0131
     EDDAV:  cpu time     51.8842: real time     52.3562
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.5686: real time      2.5883
    MIXING:  cpu time      0.1183: real time      0.1191
    --------------------------------------------
      LOOP:  cpu time     55.5863: real time     56.0855

 eigenvalue-minimisations  :  2296
 total energy-change (2. order) : 0.1449658E-01  (-0.1436153E-02)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6306401 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.916460     -2.053230 electrons x Angstroem
 Tr[quadrupol]     -1895.631842

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.221672 eV
 added-field ion interaction         29.926189 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14823E+00    rms(broyden)= 0.14823E+00
  rms(prec ) = 0.18453E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5489
 10.9583 10.9583  3.9071  3.9071  2.4084  2.4084  2.3620  2.3620  1.8282  1.8282
  1.1923  1.1923  1.0691  1.0691  0.7903  0.7903  1.1428  1.1428  0.9212  0.9212
  0.7312  0.7312  0.8698  0.8698  0.0877  0.0877  0.1365  0.3248  0.3248  0.1902
  0.2461  0.2513  0.6222  0.6222  0.7338  0.7338  0.6838  0.5712  0.5712  0.4488
  0.5079

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        77.07037353
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142465.15504249
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97063095
  PAW double counting   =     14373.09529864   -14406.16933738
  entropy T*S    EENTRO =        -0.01592330
  eigenvalues    EBANDS =     -2127.19814380
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.57165481 eV

  energy without entropy =     -313.55573150  energy(sigma->0) =     -313.56369315


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  48)  ---------------------------------------


    POTLOK:  cpu time      1.0029: real time      1.0096
    SETDIJ:  cpu time      0.0160: real time      0.0161
     EDDAV:  cpu time     52.4680: real time     52.8806
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.5591: real time      2.5873
    MIXING:  cpu time      0.1244: real time      0.1257
    --------------------------------------------
      LOOP:  cpu time     56.1711: real time     56.6198

 eigenvalue-minimisations  :  2340
 total energy-change (2. order) : 0.5515265E-02  (-0.3048881E-03)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6433814 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.918411     -2.057602 electrons x Angstroem
 Tr[quadrupol]     -1895.693705

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.222617 eV
 added-field ion interaction         29.989906 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36512E-01    rms(broyden)= 0.36510E-01
  rms(prec ) = 0.43357E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5607
 11.3421 11.3421  3.8747  3.8747  2.4353  2.4353  2.3551  2.3551  1.8822  1.8822
  1.2376  1.2376  1.0821  1.0821  1.2255  1.2255  0.7768  0.7768  0.9180  0.9180
  0.7278  0.7278  0.0877  0.0877  0.8543  0.8543  0.7023  0.7023  0.1367  0.1904
  0.3257  0.3257  0.2561  0.7648  0.7648  0.6932  0.5142  0.5142  0.5929  0.5600
  0.4546  0.4546

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        77.13314513
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142463.90154898
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.96299402
  PAW double counting   =     14373.22091927   -14406.29552209
  entropy T*S    EENTRO =        -0.01301818
  eigenvalues    EBANDS =     -2128.50359777
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.56613954 eV

  energy without entropy =     -313.55312136  energy(sigma->0) =     -313.55963045


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  49)  ---------------------------------------


    POTLOK:  cpu time      0.9995: real time      1.0047
    SETDIJ:  cpu time      0.0146: real time      0.0146
     EDDAV:  cpu time     52.6908: real time     53.1219
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.5799: real time      2.5964
    MIXING:  cpu time      0.1282: real time      0.1289
    --------------------------------------------
      LOOP:  cpu time     56.4138: real time     56.8673

 eigenvalue-minimisations  :  2344
 total energy-change (2. order) : 0.2221083E-02  (-0.2103187E-03)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6432485 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.919995     -2.061151 electrons x Angstroem
 Tr[quadrupol]     -1897.263939

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.223385 eV
 added-field ion interaction         30.041631 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34869E-01    rms(broyden)= 0.34868E-01
  rms(prec ) = 0.38968E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5830
 11.7612 11.7612  3.7981  3.7981  2.4403  2.4403  2.5793  2.5793  1.8675  1.8675
  1.2261  1.2261  1.0934  1.0934  1.2676  1.2676  0.7815  0.7815  0.9704  0.9704
  1.0214  1.0214  0.7498  0.7498  0.0882  0.0882  0.1353  0.1905  0.3252  0.3252
  0.2518  0.7517  0.7517  0.7685  0.7685  0.6246  0.6246  0.6957  0.4458  0.5182
  0.5182  0.5408  0.5408

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        77.18410205
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142471.20617524
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97098489
  PAW double counting   =     14374.93787860   -14408.01380063
  entropy T*S    EENTRO =        -0.01263816
  eigenvalues    EBANDS =     -2121.25475903
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.56391846 eV

  energy without entropy =     -313.55128030  energy(sigma->0) =     -313.55759938


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  50)  ---------------------------------------


    POTLOK:  cpu time      0.9983: real time      1.0042
    SETDIJ:  cpu time      0.0164: real time      0.0165
     EDDAV:  cpu time     51.4617: real time     51.8725
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.5697: real time      2.5869
    MIXING:  cpu time      0.1335: real time      0.1342
    --------------------------------------------
      LOOP:  cpu time     55.1803: real time     55.6151

 eigenvalue-minimisations  :  2264
 total energy-change (2. order) : 0.9526194E-03  (-0.2423934E-03)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6344393 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.927362     -2.077655 electrons x Angstroem
 Tr[quadrupol]     -1899.855692

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.226977 eV
 added-field ion interaction         30.282184 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.77009E-01    rms(broyden)= 0.77009E-01
  rms(prec ) = 0.10065E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6590
 12.8351 12.8351  4.1163  4.1163  2.4487  2.4487  2.5447  2.5447  2.3592  2.3592
  1.2266  1.2266  1.3850  1.3850  1.0865  1.0865  1.2110  1.2110  0.7787  0.7787
  0.9259  0.9259  0.7309  0.7309  0.0884  0.0884  0.1351  0.1881  0.3253  0.3253
  0.2522  0.7793  0.7793  0.6660  0.6660  0.7644  0.7644  0.6962  0.5328  0.5328
  0.5829  0.5829  0.4536  0.4937

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        77.42106324
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142480.91642661
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97733965
  PAW double counting   =     14376.95471663   -14410.03208752
  entropy T*S    EENTRO =        -0.01511202
  eigenvalues    EBANDS =     -2111.78294826
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.56296584 eV

  energy without entropy =     -313.54785382  energy(sigma->0) =     -313.55540983


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  51)  ---------------------------------------


    POTLOK:  cpu time      1.0002: real time      1.0056
    SETDIJ:  cpu time      0.0127: real time      0.0128
     EDDAV:  cpu time     51.8502: real time     52.3162
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.5782: real time      2.5943
    MIXING:  cpu time      0.1216: real time      0.1222
    --------------------------------------------
      LOOP:  cpu time     55.5637: real time     56.0519

 eigenvalue-minimisations  :  2288
 total energy-change (2. order) : 0.3967647E-02  (-0.4925099E-03)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6415022 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.938952     -2.103622 electrons x Angstroem
 Tr[quadrupol]     -1902.127085

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.232686 eV
 added-field ion interaction         30.660664 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48156E-01    rms(broyden)= 0.48156E-01
  rms(prec ) = 0.59216E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4922
 10.7995  7.6033  3.5772  3.5772  2.7884  2.4569  2.4569  2.1563  2.1563  1.8831
  1.0832  1.0832  1.0972  1.0972  1.2568  1.2568  0.8044  0.8044  0.9783  0.9783
  0.0785  0.0785  0.7964  0.7964  0.8671  0.5557  0.5557  0.7724  0.7097  0.7097
  0.1324  0.1664  0.3403  0.3403  0.3009  0.4160  0.5381  0.5381  0.5513  0.5513

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        77.79383372
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142485.10248722
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.95709066
  PAW double counting   =     14377.27722008   -14410.35556104
  entropy T*S    EENTRO =        -0.01333436
  eigenvalues    EBANDS =     -2107.94624909
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.55899819 eV

  energy without entropy =     -313.54566383  energy(sigma->0) =     -313.55233101


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  52)  ---------------------------------------


    POTLOK:  cpu time      0.9952: real time      1.0025
    SETDIJ:  cpu time      0.0104: real time      0.0106
     EDDAV:  cpu time     53.2206: real time     53.6449
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.5759: real time      2.5925
    MIXING:  cpu time      0.1210: real time      0.1217
    --------------------------------------------
      LOOP:  cpu time     56.9240: real time     57.3730

 eigenvalue-minimisations  :  2384
 total energy-change (2. order) :-0.1261130E-02  (-0.2030541E-03)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6314508 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.938911     -2.103530 electrons x Angstroem
 Tr[quadrupol]     -1903.939912

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.232666 eV
 added-field ion interaction         30.659320 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10899E+00    rms(broyden)= 0.10899E+00
  rms(prec ) = 0.13770E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5149
 12.7595  6.7871  3.6348  3.6348  2.8402  2.5141  2.5141  2.2713  2.2713  2.0580
  1.0934  1.0934  1.3449  1.3449  1.1015  1.1015  0.8002  0.8002  0.9668  0.9668
  0.0777  0.0777  0.8076  0.8076  0.8906  0.1324  0.1657  0.5689  0.5689  0.7224
  0.7224  0.3258  0.3258  0.3130  0.4578  0.4578  0.6753  0.5649  0.5649  0.5459
  0.4384

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        77.79250998
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142494.36688747
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97032375
  PAW double counting   =     14377.44921329   -14410.52857016
  entropy T*S    EENTRO =        -0.01559653
  eigenvalues    EBANDS =     -2098.69174123
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.56025932 eV

  energy without entropy =     -313.54466279  energy(sigma->0) =     -313.55246106


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  53)  ---------------------------------------


    POTLOK:  cpu time      0.9949: real time      1.0002
    SETDIJ:  cpu time      0.0150: real time      0.0150
     EDDAV:  cpu time     49.4517: real time     49.8445
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      2.5689: real time      2.5880
    MIXING:  cpu time      0.1258: real time      0.1267
    --------------------------------------------
      LOOP:  cpu time     53.1572: real time     53.5752

 eigenvalue-minimisations  :  2136
 total energy-change (2. order) : 0.1997600E-02  (-0.1180548E-03)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6358917 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.947391     -2.122528 electrons x Angstroem
 Tr[quadrupol]     -1905.114512

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.236888 eV
 added-field ion interaction         30.936223 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.88217E-01    rms(broyden)= 0.88217E-01
  rms(prec ) = 0.10981E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5574
 14.4867  6.5148  3.7432  3.7432  2.5863  2.5863  2.6483  2.3505  2.3505  2.1787
  1.4500  1.0969  1.0969  1.1010  1.1010  1.1917  1.1917  0.8003  0.8003  0.9368
  0.9368  0.9784  0.8270  0.8270  0.0775  0.0775  0.7714  0.7714  0.6114  0.6114
  0.1305  0.1666  0.3603  0.3603  0.5497  0.5497  0.3149  0.3537  0.5773  0.5773
  0.4879  0.5394

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        78.06519134
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142494.79358410
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.95540968
  PAW double counting   =     14376.55243644   -14409.63087493
  entropy T*S    EENTRO =        -0.01482461
  eigenvalues    EBANDS =     -2098.52250460
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.55826172 eV

  energy without entropy =     -313.54343711  energy(sigma->0) =     -313.55084942


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  54)  ---------------------------------------


    POTLOK:  cpu time      0.9912: real time      0.9976
    SETDIJ:  cpu time      0.0164: real time      0.0165
     EDDAV:  cpu time     52.5010: real time     52.9288
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      2.5699: real time      2.5895
    MIXING:  cpu time      0.1298: real time      0.1308
    --------------------------------------------
      LOOP:  cpu time     56.2092: real time     56.6641

 eigenvalue-minimisations  :  2344
 total energy-change (2. order) :-0.1907728E-02  (-0.1064520E-03)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6313501 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.952897     -2.134864 electrons x Angstroem
 Tr[quadrupol]     -1907.112173

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.239649 eV
 added-field ion interaction         31.116010 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13729E+00    rms(broyden)= 0.13729E+00
  rms(prec ) = 0.16919E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5961
 16.0184  6.1793  4.0076  4.0076  2.5284  2.5284  2.5098  2.5098  2.5641  2.0682
  2.0682  1.4796  1.0856  1.0856  1.1319  1.1319  0.8064  0.8064  1.0133  1.0133
  1.0359  0.8118  0.8118  0.0757  0.0757  0.8671  0.8671  0.1280  0.1699  0.6175
  0.6175  0.3750  0.3750  0.3125  0.4667  0.4667  0.6718  0.6718  0.6537  0.5734
  0.4565  0.4565  0.5289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        78.24221751
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142500.49484788
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.94385419
  PAW double counting   =     14375.85658563   -14408.93377677
  entropy T*S    EENTRO =        -0.01552066
  eigenvalues    EBANDS =     -2092.98917052
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.56016945 eV

  energy without entropy =     -313.54464879  energy(sigma->0) =     -313.55240912


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  55)  ---------------------------------------


    POTLOK:  cpu time      0.9922: real time      0.9987
    SETDIJ:  cpu time      0.0137: real time      0.0138
     EDDAV:  cpu time     52.8078: real time     53.2422
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.5754: real time      2.5914
    MIXING:  cpu time      0.1336: real time      0.1343
    --------------------------------------------
      LOOP:  cpu time     56.5232: real time     56.9808

 eigenvalue-minimisations  :  2216
 total energy-change (2. order) : 0.5244019E-02  (-0.2263716E-03)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6416043 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.958661     -2.147777 electrons x Angstroem
 Tr[quadrupol]     -1909.217838

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.242557 eV
 added-field ion interaction         31.304221 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46240E-01    rms(broyden)= 0.46239E-01
  rms(prec ) = 0.56628E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6309
 16.4843  7.0977  4.1220  4.1220  2.5723  2.5723  2.5887  2.5887  2.5866  2.2186
  2.2186  1.4939  1.1561  1.1561  1.0807  1.0807  1.0778  1.0778  0.7895  0.7895
  1.0470  0.9393  0.9393  0.0761  0.0761  0.7911  0.7911  0.1280  0.1700  0.7148
  0.7148  0.3728  0.3728  0.5172  0.5172  0.3372  0.3372  0.5805  0.5805  0.6341
  0.6341  0.5785  0.5246  0.5127

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        78.42752078
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142506.13021747
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.94508181
  PAW double counting   =     14376.12387412   -14409.20142253
  entropy T*S    EENTRO =        -0.01324729
  eigenvalues    EBANDS =     -2087.53700390
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.55492543 eV

  energy without entropy =     -313.54167814  energy(sigma->0) =     -313.54830179


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  56)  ---------------------------------------


    POTLOK:  cpu time      0.9828: real time      0.9881
    SETDIJ:  cpu time      0.0149: real time      0.0149
     EDDAV:  cpu time     57.4857: real time     57.9361
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.5749: real time      2.5911
    MIXING:  cpu time      0.1230: real time      0.1237
    --------------------------------------------
      LOOP:  cpu time     61.1822: real time     61.6549

 eigenvalue-minimisations  :  2584
 total energy-change (2. order) : 0.1269185E-02  (-0.3959606E-03)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6444276 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.961504     -2.154148 electrons x Angstroem
 Tr[quadrupol]     -1911.454778

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.243998 eV
 added-field ion interaction         31.397085 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24502E-01    rms(broyden)= 0.24501E-01
  rms(prec ) = 0.27937E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3998
  8.8175  4.3578  4.3578  3.4520  2.4291  2.4291  2.1757  2.1757  1.7469  1.7469
  1.0575  1.0575  1.0087  1.0087  1.3043  1.3043  0.4894  0.4894  0.0055  0.0596
  1.0217  1.0217  1.2359  1.1738  0.8583  0.8583  0.2873  0.2873  0.6293  0.6293
  0.4069  0.4069  0.8561  0.8561  0.7092  0.7092  0.7930  0.5520  0.6136  0.6136

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        78.51894280
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142513.72607030
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.94871661
  PAW double counting   =     14375.72064269   -14408.79860825
  entropy T*S    EENTRO =        -0.01197317
  eigenvalues    EBANDS =     -2080.03579568
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.55365625 eV

  energy without entropy =     -313.54168308  energy(sigma->0) =     -313.54766966


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  57)  ---------------------------------------


    POTLOK:  cpu time      0.9919: real time      0.9976
    SETDIJ:  cpu time      0.0076: real time      0.0077
     EDDAV:  cpu time     48.9473: real time     49.3259
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.5721: real time      2.5883
    MIXING:  cpu time      0.1182: real time      0.1188
    --------------------------------------------
      LOOP:  cpu time     52.6378: real time     53.0390

 eigenvalue-minimisations  :  2120
 total energy-change (2. order) :-0.6755711E-03  (-0.1786760E-03)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6456091 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.972172     -2.178048 electrons x Angstroem
 Tr[quadrupol]     -1912.854433

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.249442 eV
 added-field ion interaction         31.745427 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23947E-01    rms(broyden)= 0.23947E-01
  rms(prec ) = 0.26238E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4344
  8.8037  5.3526  4.4033  2.8642  2.8642  2.7560  2.5052  2.5052  1.8794  1.8794
  1.0665  1.0665  1.1484  1.1484  1.2997  1.2997  0.0057  0.0598  0.4830  0.4830
  1.2504  1.1764  0.8033  0.8033  0.2809  0.2809  0.8612  0.8612  0.6266  0.6266
  0.4181  0.4181  0.9109  0.9109  0.6875  0.6875  0.7907  0.6926  0.6926  0.6114
  0.5457

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        78.86184074
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142513.30578844
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.94224506
  PAW double counting   =     14375.55538359   -14408.63439459
  entropy T*S    EENTRO =        -0.01150320
  eigenvalues    EBANDS =     -2080.79260402
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.55433182 eV

  energy without entropy =     -313.54282862  energy(sigma->0) =     -313.54858022


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  58)  ---------------------------------------


    POTLOK:  cpu time      0.9888: real time      0.9941
    SETDIJ:  cpu time      0.0103: real time      0.0103
     EDDAV:  cpu time     49.9563: real time     50.3424
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.5664: real time      2.5857
    MIXING:  cpu time      0.1252: real time      0.1261
    --------------------------------------------
      LOOP:  cpu time     53.6479: real time     54.0594

 eigenvalue-minimisations  :  2200
 total energy-change (2. order) :-0.2873032E-03  (-0.2989782E-03)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6439136 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.974583     -2.183449 electrons x Angstroem
 Tr[quadrupol]     -1915.370926

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.250681 eV
 added-field ion interaction         31.824153 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44371E-01    rms(broyden)= 0.44371E-01
  rms(prec ) = 0.49500E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4425
  9.0645  5.2971  4.6683  3.0585  3.0585  2.7066  2.3392  2.3392  1.9071  1.9071
  1.1088  1.1088  1.1976  1.1976  1.3632  1.3632  1.2914  1.1563  0.8885  0.8885
  0.4851  0.4851  0.0043  0.0599  1.0204  0.8686  0.8686  0.2656  0.2656  0.6303
  0.6303  0.3918  0.3918  0.7542  0.7542  0.8375  0.8375  0.6668  0.6668  0.5078
  0.6973  0.5853

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        78.93932844
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142520.37815069
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.94620763
  PAW double counting   =     14374.39519102   -14407.47306796
  entropy T*S    EENTRO =        -0.01211880
  eigenvalues    EBANDS =     -2073.80249781
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.55461912 eV

  energy without entropy =     -313.54250032  energy(sigma->0) =     -313.54855972


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  59)  ---------------------------------------


    POTLOK:  cpu time      0.9822: real time      0.9890
    SETDIJ:  cpu time      0.0150: real time      0.0150
     EDDAV:  cpu time     49.9254: real time     50.3182
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      2.5782: real time      2.5944
    MIXING:  cpu time      0.1267: real time      0.1274
    --------------------------------------------
      LOOP:  cpu time     53.6284: real time     54.0451

 eigenvalue-minimisations  :  2184
 total energy-change (2. order) : 0.7425005E-03  (-0.1201561E-03)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6444708 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.972897     -2.179672 electrons x Angstroem
 Tr[quadrupol]     -1917.054432

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.249815 eV
 added-field ion interaction         31.769097 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31650E-01    rms(broyden)= 0.31650E-01
  rms(prec ) = 0.33827E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4602
  9.9956  4.9823  4.9823  3.0559  3.0559  2.5817  2.3217  2.3217  2.0107  2.0107
  1.7746  1.1115  1.1115  1.1257  1.1257  1.2588  1.2588  0.0038  0.0599  0.4788
  0.4788  1.1846  1.1846  0.9600  0.9600  0.2689  0.2689  0.8802  0.8802  0.6390
  0.6390  0.7505  0.7505  0.4049  0.4049  0.8451  0.6774  0.6774  0.7674  0.7674
  0.5096  0.5885  0.6751

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        78.88513909
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142526.89456485
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.95483854
  PAW double counting   =     14373.86043366   -14406.93714912
  entropy T*S    EENTRO =        -0.01156033
  eigenvalues    EBANDS =     -2067.24150266
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.55387662 eV

  energy without entropy =     -313.54231629  energy(sigma->0) =     -313.54809646


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  60)  ---------------------------------------


    POTLOK:  cpu time      0.9837: real time      0.9889
    SETDIJ:  cpu time      0.0140: real time      0.0141
     EDDAV:  cpu time     51.9490: real time     52.3608
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.5679: real time      2.5825
    MIXING:  cpu time      0.1342: real time      0.1354
    --------------------------------------------
      LOOP:  cpu time     55.6495: real time     56.0823

 eigenvalue-minimisations  :  2304
 total energy-change (2. order) : 0.2344477E-03  (-0.6118520E-04)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6417031 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.970617     -2.174563 electrons x Angstroem
 Tr[quadrupol]     -1917.967078

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.248645 eV
 added-field ion interaction         31.694642 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39882E-01    rms(broyden)= 0.39881E-01
  rms(prec ) = 0.46563E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4784
 10.8972  4.9667  4.9667  3.1152  3.1152  2.4198  2.4198  2.0865  2.0865  2.1202
  2.1202  1.1292  1.1292  1.1667  1.1667  1.1757  1.1757  1.2312  1.2312  0.9641
  0.9641  0.0043  0.0621  0.4220  0.4220  0.8046  0.8046  1.0312  0.2577  0.2577
  0.6561  0.6561  0.3923  0.3923  0.8620  0.8620  0.8507  0.7760  0.7760  0.5023
  0.6643  0.6643  0.6053  0.6780

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        78.81185362
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142530.22086836
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.95910167
  PAW double counting   =     14374.07059535   -14407.14619952
  entropy T*S    EENTRO =        -0.01266211
  eigenvalues    EBANDS =     -2063.84595186
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.55364217 eV

  energy without entropy =     -313.54098006  energy(sigma->0) =     -313.54731112


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  61)  ---------------------------------------


    POTLOK:  cpu time      0.9833: real time      0.9891
    SETDIJ:  cpu time      0.0156: real time      0.0156
     EDDAV:  cpu time     49.9733: real time     50.3887
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      2.5712: real time      2.5906
    MIXING:  cpu time      0.1215: real time      0.1222
    --------------------------------------------
      LOOP:  cpu time     53.6660: real time     54.1072

 eigenvalue-minimisations  :  2184
 total energy-change (2. order) : 0.8859383E-03  (-0.7270746E-04)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6450757 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.968866     -2.170642 electrons x Angstroem
 Tr[quadrupol]     -1918.572537

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.247749 eV
 added-field ion interaction         31.637483 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15302E-01    rms(broyden)= 0.15302E-01
  rms(prec ) = 0.15980E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4309
  9.9175  4.3662  4.3662  2.8783  2.8783  2.2622  2.2622  2.0546  2.0546  1.7478
  1.7478  0.9693  0.9693  1.2440  1.2440  1.0991  1.0991  1.1954  1.1954  0.4696
  0.4696  0.0031  0.0536  1.0256  1.0256  0.7770  0.7770  0.2834  0.2834  0.2632
  0.5167  0.5167  0.7526  0.7526  0.5333  0.5333  0.7064  0.7065  0.7065  0.5299

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        78.75559022
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142531.65876432
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.96306485
  PAW double counting   =     14374.23809817   -14407.31407702
  entropy T*S    EENTRO =        -0.01111608
  eigenvalues    EBANDS =     -2062.35604111
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.55275623 eV

  energy without entropy =     -313.54164016  energy(sigma->0) =     -313.54719820


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  62)  ---------------------------------------


    POTLOK:  cpu time      0.9851: real time      0.9904
    SETDIJ:  cpu time      0.0144: real time      0.0144
     EDDAV:  cpu time     49.7355: real time     50.1178
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      2.5736: real time      2.5885
    MIXING:  cpu time      0.1197: real time      0.1207
    --------------------------------------------
      LOOP:  cpu time     53.4292: real time     53.8328

 eigenvalue-minimisations  :  2192
 total energy-change (2. order) : 0.2905630E-03  (-0.1814123E-04)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6464153 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.967630     -2.167871 electrons x Angstroem
 Tr[quadrupol]     -1918.933221

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.247117 eV
 added-field ion interaction         31.597103 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13212E-01    rms(broyden)= 0.13212E-01
  rms(prec ) = 0.14640E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4518
  9.8492  4.6444  4.6444  2.9677  2.4661  2.4661  2.0557  2.0557  2.0658  2.0658
  0.9802  0.9802  1.3543  1.3543  1.4612  1.4612  1.1047  1.1047  1.1877  1.1877
  1.0694  1.0694  0.0011  0.0595  0.5410  0.5410  0.8168  0.8168  0.2951  0.2951
  0.2608  0.5086  0.5086  0.7462  0.7462  0.6844  0.6844  0.4597  0.5557  0.7083
  0.7008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        78.71584268
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142531.44218965
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.96337320
  PAW double counting   =     14374.44637626   -14407.52292224
  entropy T*S    EENTRO =        -0.01065830
  eigenvalues    EBANDS =     -2062.53277668
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.55246567 eV

  energy without entropy =     -313.54180738  energy(sigma->0) =     -313.54713652


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  63)  ---------------------------------------


    POTLOK:  cpu time      0.9896: real time      0.9950
    SETDIJ:  cpu time      0.0132: real time      0.0133
     EDDAV:  cpu time     49.8963: real time     50.3189
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      2.5674: real time      2.5840
    MIXING:  cpu time      0.1224: real time      0.1236
    --------------------------------------------
      LOOP:  cpu time     53.5898: real time     54.0357

 eigenvalue-minimisations  :  2176
 total energy-change (2. order) : 0.1701545E-03  (-0.3643888E-04)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6496058 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.962550     -2.156490 electrons x Angstroem
 Tr[quadrupol]     -1920.648748

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.244529 eV
 added-field ion interaction         31.431219 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32174E-01    rms(broyden)= 0.32174E-01
  rms(prec ) = 0.40181E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4765
  9.7282  4.7559  4.7559  3.1385  2.9172  2.9172  2.3411  2.3411  2.0838  2.0838
  1.6198  1.6198  0.7995  0.7995  1.1330  1.1330  0.0004  0.0602  1.0984  1.0984
  1.1887  1.1887  0.8136  0.8136  1.0612  1.0612  1.0381  0.2818  0.2818  0.2290
  0.6375  0.6375  0.4978  0.4978  0.7585  0.7585  0.5537  0.5537  0.7166  0.6762
  0.6709  0.6709

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        78.55254643
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142535.41922195
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.96518773
  PAW double counting   =     14374.63377759   -14407.71126409
  entropy T*S    EENTRO =        -0.00890978
  eigenvalues    EBANDS =     -2058.39490049
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.55229552 eV

  energy without entropy =     -313.54338574  energy(sigma->0) =     -313.54784063


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  64)  ---------------------------------------


    POTLOK:  cpu time      0.9888: real time      0.9940
    SETDIJ:  cpu time      0.0174: real time      0.0174
     EDDAV:  cpu time     50.6844: real time     51.1018
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      2.5757: real time      2.5910
    MIXING:  cpu time      0.1298: real time      0.1305
    --------------------------------------------
      LOOP:  cpu time     54.3970: real time     54.8358

 eigenvalue-minimisations  :  2216
 total energy-change (2. order) : 0.1044181E-02  (-0.2787333E-04)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6487534 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.956234     -2.142341 electrons x Angstroem
 Tr[quadrupol]     -1921.879974

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.241331 eV
 added-field ion interaction         31.224997 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21091E-01    rms(broyden)= 0.21091E-01
  rms(prec ) = 0.26620E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5091
 10.1669  4.9816  4.9816  3.1228  3.1228  3.0869  2.3481  2.3481  2.1166  2.1166
  1.7325  1.7325  0.9333  0.9333  1.5156  1.1825  1.1825  1.1961  1.1961  1.1051
  1.1051  0.9784  0.9784  0.0002  0.0623  0.7720  0.7720  0.5290  0.5290  0.2803
  0.2803  0.4726  0.4726  0.3189  0.8982  0.7143  0.7143  0.5429  0.5429  0.7152
  0.7152  0.7256  0.6708

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        78.34952225
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142538.44208822
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.96615622
  PAW double counting   =     14374.77570536   -14407.85401181
  entropy T*S    EENTRO =        -0.00964274
  eigenvalues    EBANDS =     -2055.16738145
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.55125134 eV

  energy without entropy =     -313.54160860  energy(sigma->0) =     -313.54642997


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  65)  ---------------------------------------


    POTLOK:  cpu time      0.9908: real time      0.9964
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time     53.8671: real time     54.3638
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.5697: real time      2.5859
    MIXING:  cpu time      0.1327: real time      0.1334
    --------------------------------------------
      LOOP:  cpu time     57.5719: real time     58.0912

 eigenvalue-minimisations  :  2416
 total energy-change (2. order) : 0.3636612E-03  (-0.3701425E-04)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6504049 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.949650     -2.127589 electrons x Angstroem
 Tr[quadrupol]     -1922.752402

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238019 eV
 added-field ion interaction         31.009980 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34793E-01    rms(broyden)= 0.34793E-01
  rms(prec ) = 0.43620E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5615
 11.5168  5.4461  5.4461  3.3056  3.0765  3.0765  2.3458  2.3458  2.2082  2.2082
  1.7303  1.7303  1.8711  1.0199  1.0199  1.2022  1.2022  1.1902  1.1902  1.1338
  1.1338  0.9635  0.9635  0.0013  0.0642  0.7922  0.7922  0.4176  0.4176  0.2696
  0.2696  0.3249  0.5711  0.5711  0.8131  0.8131  0.6349  0.6349  0.5501  0.5501
  0.8317  0.6427  0.6792  0.7368

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        78.13781772
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142540.96835950
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.96772401
  PAW double counting   =     14374.78369613   -14407.86268729
  entropy T*S    EENTRO =        -0.00860810
  eigenvalues    EBANDS =     -2052.43095969
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.55088768 eV

  energy without entropy =     -313.54227957  energy(sigma->0) =     -313.54658362


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  66)  ---------------------------------------


    POTLOK:  cpu time      0.9853: real time      0.9907
    SETDIJ:  cpu time      0.0135: real time      0.0136
     EDDAV:  cpu time     51.6931: real time     52.1188
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      2.5701: real time      2.5872
    MIXING:  cpu time      0.1232: real time      0.1239
    --------------------------------------------
      LOOP:  cpu time     55.3862: real time     55.8350

 eigenvalue-minimisations  :  2272
 total energy-change (2. order) : 0.2006153E-03  (-0.4470822E-04)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6514561 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.942922     -2.112515 electrons x Angstroem
 Tr[quadrupol]     -1923.079017

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.234658 eV
 added-field ion interaction         30.790279 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44638E-01    rms(broyden)= 0.44638E-01
  rms(prec ) = 0.55479E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5096
  8.8795  5.1560  5.1560  3.5499  2.1791  2.1791  2.3139  2.3139  2.3141  2.2584
  1.8936  1.8936  1.1145  1.1145  1.4267  1.0714  1.0714  1.1685  1.1685  0.0019
  0.0602  0.1559  0.5753  0.5753  0.8387  0.8387  0.4572  0.4572  0.2839  0.3395
  1.0168  0.9185  0.9185  0.5679  0.5679  0.7028  0.7028  0.5900  0.7957  0.7957

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        77.92147787
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142541.33165147
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.96841608
  PAW double counting   =     14374.90135782   -14407.98100287
  entropy T*S    EENTRO =        -0.00787080
  eigenvalues    EBANDS =     -2051.85190275
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.55068706 eV

  energy without entropy =     -313.54281626  energy(sigma->0) =     -313.54675166


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  67)  ---------------------------------------


    POTLOK:  cpu time      0.9836: real time      0.9891
    SETDIJ:  cpu time      0.0148: real time      0.0148
     EDDAV:  cpu time     50.4556: real time     51.0377
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.5700: real time      2.5881
    MIXING:  cpu time      0.1191: real time      0.1197
    --------------------------------------------
      LOOP:  cpu time     54.1437: real time     54.7500

 eigenvalue-minimisations  :  2204
 total energy-change (2. order) : 0.1327839E-03  (-0.1807322E-04)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6520776 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.939872     -2.105683 electrons x Angstroem
 Tr[quadrupol]     -1922.868698

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.233143 eV
 added-field ion interaction         30.690705 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47629E-01    rms(broyden)= 0.47629E-01
  rms(prec ) = 0.59857E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5502
 10.2203  5.2191  5.2191  3.9143  2.3847  2.3847  2.3004  2.3004  2.3347  2.2986
  1.8913  1.8913  1.1291  1.1291  0.0018  1.3895  1.2566  1.2566  0.0707  0.1365
  0.5566  0.5566  1.0598  1.0598  0.4377  0.4377  0.2565  0.9160  0.9160  0.3612
  0.6905  0.6905  0.9610  0.9105  0.9105  0.5092  0.5743  0.7213  0.7213  0.8027
  0.7806

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        77.82341877
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142540.91671299
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.96833936
  PAW double counting   =     14374.82619800   -14407.90534949
  entropy T*S    EENTRO =        -0.00744580
  eigenvalues    EBANDS =     -2052.16949117
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.55055428 eV

  energy without entropy =     -313.54310847  energy(sigma->0) =     -313.54683138


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  68)  ---------------------------------------


    POTLOK:  cpu time      0.9833: real time      0.9885
    SETDIJ:  cpu time      0.0152: real time      0.0152
     EDDAV:  cpu time     49.6870: real time     50.1117
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.5744: real time      2.5902
    MIXING:  cpu time      0.1247: real time      0.1254
    --------------------------------------------
      LOOP:  cpu time     53.3852: real time     53.8316

 eigenvalue-minimisations  :  2152
 total energy-change (2. order) : 0.2252531E-03  (-0.1445011E-04)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6527977 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.930820     -2.085403 electrons x Angstroem
 Tr[quadrupol]     -1923.441911

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.228673 eV
 added-field ion interaction         30.395113 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53040E-01    rms(broyden)= 0.53040E-01
  rms(prec ) = 0.66663E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6047
 12.2055  5.1857  5.1857  4.2132  2.4092  2.4092  2.5586  2.3630  2.3630  2.2647
  1.9078  1.9078  1.4117  1.4117  1.0628  1.0628  1.3825  0.0016  0.0669  1.0039
  1.0039  1.0440  1.0440  0.6317  0.6317  0.1571  0.8420  0.8420  0.9602  0.9116
  0.9116  0.4832  0.4832  0.2737  0.3584  0.4628  0.4628  0.6672  0.6672  0.5882
  0.8327  0.7615

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        77.53229620
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142542.71408630
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97076411
  PAW double counting   =     14374.77408830   -14407.85354621
  entropy T*S    EENTRO =        -0.00688532
  eigenvalues    EBANDS =     -2050.08344887
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.55032902 eV

  energy without entropy =     -313.54344370  energy(sigma->0) =     -313.54688636


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  69)  ---------------------------------------


    POTLOK:  cpu time      0.9822: real time      0.9876
    SETDIJ:  cpu time      0.0154: real time      0.0155
     EDDAV:  cpu time     51.6773: real time     52.0984
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      2.5750: real time      2.5917
    MIXING:  cpu time      0.1294: real time      0.1304
    --------------------------------------------
      LOOP:  cpu time     55.3803: real time     55.8245

 eigenvalue-minimisations  :  2304
 total energy-change (2. order) : 0.4547706E-03  (-0.3830803E-05)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6528688 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.925387     -2.073230 electrons x Angstroem
 Tr[quadrupol]     -1923.689858

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.226011 eV
 added-field ion interaction         30.217685 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53494E-01    rms(broyden)= 0.53494E-01
  rms(prec ) = 0.67231E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6829
 15.0089  5.4833  5.4833  3.8407  2.8512  2.5470  2.5470  2.3406  2.3406  2.2531
  1.9147  1.9147  1.4092  1.4092  1.0819  1.0819  0.0016  1.4279  0.0684  0.1567
  0.6253  0.6253  0.9696  0.9696  1.1957  1.0215  1.0215  1.0881  1.0881  0.4208
  0.4208  0.2856  0.9246  0.9246  0.3587  0.6342  0.6342  0.4823  0.6735  0.6735
  0.5860  0.8155  0.7620

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        77.35752957
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142543.91268923
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97364910
  PAW double counting   =     14374.71027926   -14407.78986660
  entropy T*S    EENTRO =        -0.00682951
  eigenvalues    EBANDS =     -2048.71243590
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.54987425 eV

  energy without entropy =     -313.54304475  energy(sigma->0) =     -313.54645950


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  70)  ---------------------------------------


    POTLOK:  cpu time      0.9828: real time      0.9881
    SETDIJ:  cpu time      0.0132: real time      0.0133
     EDDAV:  cpu time     49.1815: real time     49.5717
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.5780: real time      2.5952
    MIXING:  cpu time      0.1336: real time      0.1344
    --------------------------------------------
      LOOP:  cpu time     52.8899: real time     53.3033

 eigenvalue-minimisations  :  2136
 total energy-change (2. order) : 0.1795345E-03  (-0.2770310E-05)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6529904 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.920852     -2.063070 electrons x Angstroem
 Tr[quadrupol]     -1923.744189

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.223802 eV
 added-field ion interaction         30.069608 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55365E-01    rms(broyden)= 0.55365E-01
  rms(prec ) = 0.69371E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7220
 16.4573  5.8036  5.8036  3.5707  3.1374  2.5500  2.5500  2.3322  2.3322  2.3266
  1.9446  1.9446  1.5093  1.5093  1.2058  1.2058  1.3497  0.0018  1.0250  1.0250
  1.1955  1.1955  0.0693  0.9949  0.9949  0.1567  0.6030  0.6030  0.4396  0.4396
  0.2653  0.3642  0.6703  0.6703  0.5323  0.5323  0.9549  0.9549  0.5643  0.8454
  0.8454  0.8599  0.7167  0.7167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        77.21166304
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142544.47199954
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97593945
  PAW double counting   =     14374.74853742   -14407.82825560
  entropy T*S    EENTRO =        -0.00670257
  eigenvalues    EBANDS =     -2048.00936596
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.54969472 eV

  energy without entropy =     -313.54299214  energy(sigma->0) =     -313.54634343


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  71)  ---------------------------------------


    POTLOK:  cpu time      0.9838: real time      0.9894
    SETDIJ:  cpu time      0.0156: real time      0.0157
     EDDAV:  cpu time     48.6950: real time     49.1173
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      2.5809: real time      2.5980
    MIXING:  cpu time      0.1220: real time      0.1227
    --------------------------------------------
      LOOP:  cpu time     52.3982: real time     52.8439

 eigenvalue-minimisations  :  2104
 total energy-change (2. order) : 0.1818142E-03  (-0.1273102E-05)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6531653 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.916302     -2.052876 electrons x Angstroem
 Tr[quadrupol]     -1923.809163

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.221595 eV
 added-field ion interaction         29.921027 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56386E-01    rms(broyden)= 0.56386E-01
  rms(prec ) = 0.70741E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6843
 14.2587  5.4050  5.4050  3.1032  2.7611  2.3308  2.3308  2.1797  2.1797  1.8771
  1.8771  1.5301  1.5301  1.6617  1.3601  1.3601  0.0049  1.0335  1.0335  0.0687
  1.0286  1.0286  1.0649  1.0649  1.0759  0.1400  0.2306  0.4803  0.4803  0.7574
  0.7574  0.3635  0.8669  0.8669  0.7555  0.7555  0.4499  0.6498  0.6314  0.6314

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        77.06528765
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142544.91943103
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97656274
  PAW double counting   =     14374.82373437   -14407.90348495
  entropy T*S    EENTRO =        -0.00654757
  eigenvalues    EBANDS =     -2047.41612316
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.54951290 eV

  energy without entropy =     -313.54296534  energy(sigma->0) =     -313.54623912


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  72)  ---------------------------------------


    POTLOK:  cpu time      0.9832: real time      0.9889
    SETDIJ:  cpu time      0.0187: real time      0.0188
     EDDAV:  cpu time     45.6611: real time     46.1103
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      2.5772: real time      2.5973
    MIXING:  cpu time      0.1208: real time      0.1214
    --------------------------------------------
      LOOP:  cpu time     49.3620: real time     49.8377

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) : 0.1157558E-02  (-0.2693054E-05)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6527287 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.910909     -2.040795 electrons x Angstroem
 Tr[quadrupol]     -1923.881466

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.218995 eV
 added-field ion interaction         29.744940 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53244E-01    rms(broyden)= 0.53244E-01
  rms(prec ) = 0.66668E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7162
 15.1829  5.4900  5.4900  3.6270  2.7284  2.3379  2.3379  2.3524  2.0768  2.0768
  1.8471  1.8471  1.5861  1.5861  1.4875  0.0048  0.0660  1.2267  1.2267  1.0015
  1.0015  0.1433  0.2375  0.5109  0.5109  0.3475  1.1204  1.1204  0.7319  0.7319
  0.9515  0.9515  0.4537  0.8660  0.8660  0.9209  0.7039  0.7039  0.6085  0.6510
  0.6510

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        76.89180163
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142545.73881701
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97824408
  PAW double counting   =     14375.04706141   -14408.12678561
  entropy T*S    EENTRO =        -0.00691057
  eigenvalues    EBANDS =     -2046.42343833
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.54835535 eV

  energy without entropy =     -313.54144478  energy(sigma->0) =     -313.54490006


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  73)  ---------------------------------------


    POTLOK:  cpu time      0.9859: real time      0.9913
    SETDIJ:  cpu time      0.0145: real time      0.0145
     EDDAV:  cpu time     47.9390: real time     48.3229
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.5740: real time      2.5897
    MIXING:  cpu time      0.1239: real time      0.1246
    --------------------------------------------
      LOOP:  cpu time     51.6380: real time     52.0437

 eigenvalue-minimisations  :  2064
 total energy-change (2. order) : 0.7248937E-03  (-0.9683062E-06)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6523376 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.907038     -2.032121 electrons x Angstroem
 Tr[quadrupol]     -1923.985658

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.217137 eV
 added-field ion interaction         29.618524 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50229E-01    rms(broyden)= 0.50229E-01
  rms(prec ) = 0.62771E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7097
 15.1760  5.6755  5.6755  3.7899  2.5614  2.5614  2.3201  2.3201  2.1297  1.8742
  1.8742  1.9139  1.6015  1.6015  1.5633  0.0068  0.0713  0.1454  0.7164  0.7164
  1.2488  1.2488  1.0033  1.0033  0.2408  0.3427  1.1342  1.1342  0.4531  0.5013
  0.5013  0.9504  0.9504  0.7390  0.7390  0.6381  0.6381  0.7282  0.7282  0.8334
  0.8334  0.9231

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        76.76724314
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142546.29129535
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97886582
  PAW double counting   =     14375.03132652   -14408.11103387
  entropy T*S    EENTRO =        -0.00724566
  eigenvalues    EBANDS =     -2045.74598010
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.54763045 eV

  energy without entropy =     -313.54038479  energy(sigma->0) =     -313.54400762


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  74)  ---------------------------------------


    POTLOK:  cpu time      0.9886: real time      0.9943
    SETDIJ:  cpu time      0.0201: real time      0.0201
     EDDAV:  cpu time     44.9544: real time     45.3317
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      2.5753: real time      2.5914
    MIXING:  cpu time      0.1301: real time      0.1308
    --------------------------------------------
      LOOP:  cpu time     48.6694: real time     49.0692

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.5710859E-03  (-0.4143649E-06)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6517927 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.904866     -2.027255 electrons x Angstroem
 Tr[quadrupol]     -1924.032445

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.216099 eV
 added-field ion interaction         29.547591 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46441E-01    rms(broyden)= 0.46441E-01
  rms(prec ) = 0.57867E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7159
 15.1714  5.6917  5.6917  3.7795  2.9871  2.4696  2.4696  2.0505  2.0505  1.8917
  1.8917  1.7029  1.7029  1.9016  1.9016  0.8309  0.8309  0.0115  0.0712  0.1401
  1.2178  1.2178  0.9820  0.9820  1.2824  1.2042  0.2415  0.9343  0.9343  0.8328
  0.8328  0.3925  0.3925  0.4528  0.7498  0.7498  0.6818  0.6818  0.6341  0.6341
  0.8926  0.8107  0.8107

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        76.69734850
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142546.51487832
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97940706
  PAW double counting   =     14375.01163245   -14408.09135301
  entropy T*S    EENTRO =        -0.00764476
  eigenvalues    EBANDS =     -2045.45206033
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.54705937 eV

  energy without entropy =     -313.53941461  energy(sigma->0) =     -313.54323699


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  75)  ---------------------------------------


    POTLOK:  cpu time      0.9913: real time      0.9965
    SETDIJ:  cpu time      0.0144: real time      0.0144
     EDDAV:  cpu time     51.6786: real time     52.0914
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.5733: real time      2.5919
    MIXING:  cpu time      0.1307: real time      0.1318
    --------------------------------------------
      LOOP:  cpu time     55.3890: real time     55.8267

 eigenvalue-minimisations  :  2308
 total energy-change (2. order) : 0.1347236E-02  (-0.2838585E-05)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6501385 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.897953     -2.011768 electrons x Angstroem
 Tr[quadrupol]     -1924.102723

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.212810 eV
 added-field ion interaction         29.321878 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33907E-01    rms(broyden)= 0.33907E-01
  rms(prec ) = 0.41862E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7347
 15.2022  5.9336  5.9336  3.7219  2.8179  2.5705  2.5705  2.5080  2.5080  1.8612
  1.8612  1.6781  1.6781  1.9044  1.9044  0.9020  0.9020  1.6681  0.0179  0.0707
  0.1458  0.2395  1.2120  1.2120  0.9395  0.9395  0.4127  0.4127  0.9450  0.9450
  0.7640  0.7640  0.4534  1.0156  1.0156  0.7650  0.7650  0.8918  0.8918  0.7525
  0.7525  0.6329  0.6329  0.6124

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        76.47492426
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142546.80898666
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.98021658
  PAW double counting   =     14375.02441254   -14408.10408838
  entropy T*S    EENTRO =        -0.00879607
  eigenvalues    EBANDS =     -2044.93388345
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.54571213 eV

  energy without entropy =     -313.53691606  energy(sigma->0) =     -313.54131409


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  76)  ---------------------------------------


    POTLOK:  cpu time      0.9928: real time      0.9983
    SETDIJ:  cpu time      0.0130: real time      0.0130
     EDDAV:  cpu time     50.5183: real time     50.9379
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.5737: real time      2.5923
    MIXING:  cpu time      0.1226: real time      0.1235
    --------------------------------------------
      LOOP:  cpu time     54.2211: real time     54.6658

 eigenvalue-minimisations  :  2236
 total energy-change (2. order) : 0.7846572E-03  (-0.1795382E-04)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6489436 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.890757     -1.995647 electrons x Angstroem
 Tr[quadrupol]     -1924.392292

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.209413 eV
 added-field ion interaction         29.086900 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23351E-01    rms(broyden)= 0.23351E-01
  rms(prec ) = 0.28913E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6659
 14.1917  5.6914  4.1520  3.0338  3.0338  2.3695  2.1136  1.7775  1.7775  1.9115
  1.9115  1.8202  1.7411  1.7411  0.6652  0.6652  0.0174  0.0666  1.3546  1.3546
  0.2141  1.1262  1.1262  0.4245  0.4245  0.5819  0.5819  1.1438  0.8912  0.8912
  0.9736  0.9736  0.5526  0.6015  0.6015  0.7939  0.7939  0.8510  0.8485  0.8485

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        76.24334357
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142546.96643046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97997954
  PAW double counting   =     14375.25688122   -14408.33671753
  entropy T*S    EENTRO =        -0.00950168
  eigenvalues    EBANDS =     -2044.54297119
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.54492747 eV

  energy without entropy =     -313.53542579  energy(sigma->0) =     -313.54017663


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  77)  ---------------------------------------


    POTLOK:  cpu time      0.9936: real time      0.9991
    SETDIJ:  cpu time      0.0150: real time      0.0151
     EDDAV:  cpu time     47.4006: real time     47.7937
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.5832: real time      2.5994
    MIXING:  cpu time      0.1181: real time      0.1188
    --------------------------------------------
      LOOP:  cpu time     51.1112: real time     51.5268

 eigenvalue-minimisations  :  2064
 total energy-change (2. order) : 0.3392112E-03  (-0.3991544E-05)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6479801 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.886726     -1.986615 electrons x Angstroem
 Tr[quadrupol]     -1924.697811

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.207521 eV
 added-field ion interaction         28.955259 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15557E-01    rms(broyden)= 0.15557E-01
  rms(prec ) = 0.19069E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6560
 14.2350  5.8591  4.1343  2.9625  2.9625  2.2840  2.1263  2.0347  2.0347  1.7857
  1.7857  1.8012  1.8012  1.8148  0.0206  0.0634  0.6688  0.6688  0.1956  1.3482
  1.3482  1.2407  1.2407  0.6465  0.6465  0.4146  0.4146  0.9332  0.9332  0.8310
  0.8310  0.5676  0.5676  0.6572  0.6572  0.8350  0.8350  0.9975  0.9975  0.8573
  0.8573

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        76.11359425
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142547.35536914
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.98050797
  PAW double counting   =     14375.49673055   -14408.57656710
  entropy T*S    EENTRO =        -0.01005471
  eigenvalues    EBANDS =     -2044.02391913
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.54458826 eV

  energy without entropy =     -313.53453355  energy(sigma->0) =     -313.53956090


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  78)  ---------------------------------------


    POTLOK:  cpu time      0.9932: real time      0.9987
    SETDIJ:  cpu time      0.0194: real time      0.0195
     EDDAV:  cpu time     48.8000: real time     49.2047
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      2.5773: real time      2.5939
    MIXING:  cpu time      0.1247: real time      0.1254
    --------------------------------------------
      LOOP:  cpu time     52.5154: real time     52.9430

 eigenvalue-minimisations  :  2112
 total energy-change (2. order) : 0.7517612E-04  (-0.1548492E-05)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6481183 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.884763     -1.982217 electrons x Angstroem
 Tr[quadrupol]     -1924.804395

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.206604 eV
 added-field ion interaction         28.891155 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15232E-01    rms(broyden)= 0.15232E-01
  rms(prec ) = 0.18926E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7424
 14.4498  7.9206  4.1327  3.2682  3.2682  2.7820  1.8164  1.8164  2.1150  2.1150
  2.0233  2.0233  1.7690  1.5487  1.5487  0.0150  0.0580  0.7323  0.7323  1.4327
  1.4136  0.2070  1.1813  1.1813  0.4220  0.4220  0.6715  0.6715  0.8059  0.8059
  0.9097  0.9097  0.5630  0.5630  0.5942  0.7634  0.7634  1.0808  0.9702  0.9702
  0.8708  0.8708

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        76.05040753
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142546.94676059
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.98017752
  PAW double counting   =     14375.70161938   -14408.78136461
  entropy T*S    EENTRO =        -0.01001855
  eigenvalues    EBANDS =     -2044.36906281
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.54451309 eV

  energy without entropy =     -313.53449454  energy(sigma->0) =     -313.53950381


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  79)  ---------------------------------------


    POTLOK:  cpu time      1.0002: real time      1.0058
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time     49.9185: real time     50.3196
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      2.5792: real time      2.5957
    MIXING:  cpu time      0.1280: real time      0.1300
    --------------------------------------------
      LOOP:  cpu time     53.6390: real time     54.0641

 eigenvalue-minimisations  :  2176
 total energy-change (2. order) : 0.4152508E-03  (-0.1043974E-04)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6472015 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.878728     -1.968697 electrons x Angstroem
 Tr[quadrupol]     -1925.062452

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.203795 eV
 added-field ion interaction         28.694100 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.61139E-02    rms(broyden)= 0.61138E-02
  rms(prec ) = 0.78268E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7765
 14.8879  9.3052  4.0986  3.4209  3.4209  2.7826  2.0882  2.0882  2.1130  2.1130
  1.7396  1.7396  1.6578  1.6578  1.6889  1.6889  0.0193  0.0589  1.3065  1.3065
  0.5822  0.5822  0.2117  1.2809  0.8992  0.8992  0.6879  0.6879  0.4174  0.4174
  0.8973  0.8973  0.5648  0.5648  0.7089  0.7089  0.6234  0.8621  0.8621  1.0857
  1.0034  0.8811  0.8811

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        75.85616166
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142546.95549658
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97981615
  PAW double counting   =     14375.87125964   -14408.95081583
  entropy T*S    EENTRO =        -0.01055214
  eigenvalues    EBANDS =     -2044.16495979
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.54409783 eV

  energy without entropy =     -313.53354569  energy(sigma->0) =     -313.53882176


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  80)  ---------------------------------------


    POTLOK:  cpu time      0.9981: real time      1.0037
    SETDIJ:  cpu time      0.0140: real time      0.0141
     EDDAV:  cpu time     48.2194: real time     48.6188
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.5777: real time      2.5953
    MIXING:  cpu time      0.1329: real time      0.1337
    --------------------------------------------
      LOOP:  cpu time     51.9428: real time     52.3661

 eigenvalue-minimisations  :  2072
 total energy-change (2. order) : 0.8171643E-04  (-0.1968850E-05)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6465610 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.877263     -1.965414 electrons x Angstroem
 Tr[quadrupol]     -1925.173194

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.203116 eV
 added-field ion interaction         28.646256 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14449E-02    rms(broyden)= 0.14447E-02
  rms(prec ) = 0.17779E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8959
 18.5951 10.8026  4.1140  3.6648  3.6648  2.7817  2.2053  2.2053  2.1769  1.7045
  1.7045  1.8460  1.7452  1.7452  1.5997  1.5997  1.6018  0.0196  0.0565  0.2070
  0.6001  0.6001  1.1156  1.1156  0.4023  0.4023  0.6208  0.6208  1.2878  0.8420
  0.8420  0.5805  0.5805  0.6632  0.6632  1.0068  1.0068  0.9231  0.9231  0.8218
  0.8218  1.0852  0.9271  0.9271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        75.80899668
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142547.21089245
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97995668
  PAW double counting   =     14375.88212495   -14408.96158878
  entropy T*S    EENTRO =        -0.01087758
  eigenvalues    EBANDS =     -2043.86222466
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.54401612 eV

  energy without entropy =     -313.53313853  energy(sigma->0) =     -313.53857733


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  81)  ---------------------------------------


    POTLOK:  cpu time      1.0024: real time      1.0080
    SETDIJ:  cpu time      0.0126: real time      0.0126
     EDDAV:  cpu time     44.4623: real time     44.8187
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.5825: real time      2.5983
    MIXING:  cpu time      0.1211: real time      0.1217
    --------------------------------------------
      LOOP:  cpu time     48.1817: real time     48.5602

 eigenvalue-minimisations  :  1868
 total energy-change (2. order) : 0.1048444E-03  (-0.1056016E-05)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6459789 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.875125     -1.960623 electrons x Angstroem
 Tr[quadrupol]     -1925.268448

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.202127 eV
 added-field ion interaction         28.576427 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40308E-02    rms(broyden)= 0.40307E-02
  rms(prec ) = 0.48232E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9586
 19.3235  9.9755  3.7209  3.7209  3.0099  3.0099  2.1881  2.1881  1.9413  1.9413
  1.8531  1.8531  1.4915  1.4915  1.6132  1.6132  1.5389  0.0201  0.0427  1.0670
  1.0670  0.3499  0.3499  0.2661  0.6515  0.6515  1.1253  1.1253  0.8699  0.8699
  0.5245  0.5245  0.6643  0.6643  0.8690  0.8690  0.6831  0.7587  0.9434  0.9121

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        75.74015641
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142547.15640951
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97950750
  PAW double counting   =     14375.84823675   -14408.92765889
  entropy T*S    EENTRO =        -0.01116828
  eigenvalues    EBANDS =     -2043.84706431
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.54391127 eV

  energy without entropy =     -313.53274300  energy(sigma->0) =     -313.53832714


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  82)  ---------------------------------------


    POTLOK:  cpu time      1.0047: real time      1.0099
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time     42.4906: real time     42.8205
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.5697: real time      2.5852
    MIXING:  cpu time      0.1212: real time      0.1219
    --------------------------------------------
      LOOP:  cpu time     46.1983: real time     46.5496

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1089379E-03  (-0.7809357E-06)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6463466 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.873018     -1.955904 electrons x Angstroem
 Tr[quadrupol]     -1925.353829

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.201155 eV
 added-field ion interaction         28.507646 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11400E-02    rms(broyden)= 0.11400E-02
  rms(prec ) = 0.12990E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9628
 19.7317  9.9742  3.8249  3.8249  2.9260  2.9260  2.2758  2.1723  2.1723  1.6117
  1.6117  1.9923  1.8482  1.8482  0.0205  0.0483  1.6489  1.5329  1.4546  1.4546
  0.2657  0.3515  0.3515  0.6759  0.6759  1.0765  1.0765  0.5261  0.5261  0.7407
  0.7407  0.8218  0.8218  1.0112  1.0112  0.6845  0.6845  0.9209  0.9209  0.8460
  0.8460

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        75.67234710
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142547.22208289
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97907556
  PAW double counting   =     14375.83851519   -14408.91803006
  entropy T*S    EENTRO =        -0.01100362
  eigenvalues    EBANDS =     -2043.71311266
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.54380234 eV

  energy without entropy =     -313.53279871  energy(sigma->0) =     -313.53830052


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  83)  ---------------------------------------


    POTLOK:  cpu time      1.0047: real time      1.0099
    SETDIJ:  cpu time      0.0171: real time      0.0172
     EDDAV:  cpu time     36.4738: real time     36.7574
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.5740: real time      2.5935
    MIXING:  cpu time      0.1257: real time      0.1266
    --------------------------------------------
      LOOP:  cpu time     40.1960: real time     40.5053

 eigenvalue-minimisations  :  1400
 total energy-change (2. order) : 0.4524592E-04  (-0.2625971E-06)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6464138 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.872147     -1.953952 electrons x Angstroem
 Tr[quadrupol]     -1925.371491

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200754 eV
 added-field ion interaction         28.479188 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.79659E-03    rms(broyden)= 0.79659E-03
  rms(prec ) = 0.88400E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0101
 20.0867 11.3542  4.1989  3.5969  2.9681  2.9681  2.8167  2.1868  2.1868  1.8635
  1.8635  1.8796  1.8796  1.5342  1.5342  1.5872  1.5872  1.5480  0.0165  0.0453
  0.3163  0.3163  0.2769  0.6839  0.6839  1.0349  1.0349  1.1338  1.1338  0.8891
  0.8891  1.0817  0.6336  0.6336  0.5313  0.5313  0.8570  0.8570  0.6770  0.8601
  0.8601  0.8051

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        75.64429126
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142547.15039409
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97888025
  PAW double counting   =     14375.84594659   -14408.92555574
  entropy T*S    EENTRO =        -0.01097500
  eigenvalues    EBANDS =     -2043.75643941
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.54375709 eV

  energy without entropy =     -313.53278209  energy(sigma->0) =     -313.53826959


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  84)  ---------------------------------------


    POTLOK:  cpu time      0.9969: real time      1.0035
    SETDIJ:  cpu time      0.0132: real time      0.0133
     EDDAV:  cpu time     42.7190: real time     43.0925
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.5710: real time      2.5882
    MIXING:  cpu time      0.1290: real time      0.1301
    --------------------------------------------
      LOOP:  cpu time     46.4299: real time     46.8283

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.1726918E-04  (-0.3794321E-06)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6464561 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.872328     -1.954358 electrons x Angstroem
 Tr[quadrupol]     -1925.393916

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200837 eV
 added-field ion interaction         28.485103 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46022E-03    rms(broyden)= 0.46021E-03
  rms(prec ) = 0.54509E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0189
 20.1256 11.8864  4.6663  3.4665  3.4665  2.8933  2.8933  2.1790  2.1790  1.9295
  1.9295  1.9664  1.4975  1.4975  1.6989  1.6612  1.6612  1.5285  0.0161  0.0470
  0.2554  0.3583  0.3583  1.0376  1.0376  1.1293  1.1293  0.6406  0.6406  0.8525
  0.8525  1.0378  1.0378  0.5018  0.7239  0.7239  0.8338  0.8338  0.5980  0.6648
  0.6648  0.8546  0.8546

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        75.65012241
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142546.91768131
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97827343
  PAW double counting   =     14375.94116527   -14409.02075682
  entropy T*S    EENTRO =        -0.01094769
  eigenvalues    EBANDS =     -2043.99443870
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.54377436 eV

  energy without entropy =     -313.53282667  energy(sigma->0) =     -313.53830052


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  85)  ---------------------------------------


    POTLOK:  cpu time      0.9987: real time      1.0045
    SETDIJ:  cpu time      0.0093: real time      0.0093
     EDDAV:  cpu time     36.7302: real time     37.0130
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      2.5836: real time      2.5993
    MIXING:  cpu time      0.1344: real time      0.1351
    --------------------------------------------
      LOOP:  cpu time     40.4571: real time     40.7622

 eigenvalue-minimisations  :  1456
 total energy-change (2. order) :-0.3122354E-04  (-0.1071903E-06)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6463898 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.872830     -1.955483 electrons x Angstroem
 Tr[quadrupol]     -1925.403434

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.201068 eV
 added-field ion interaction         28.501500 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47759E-03    rms(broyden)= 0.47759E-03
  rms(prec ) = 0.57454E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0299
 20.5842 12.1694  4.9748  3.5355  3.5355  2.8959  2.8959  2.1601  2.1601  1.9877
  1.8625  1.8625  1.8637  1.8637  1.4176  1.4176  0.0162  0.0462  1.5714  1.5234
  1.2846  1.2846  0.3592  0.3592  0.2721  0.6564  0.6564  1.0955  1.0955  0.9051
  0.9051  0.4856  0.6450  0.6450  1.0385  1.0385  0.8848  0.8848  0.5803  0.6700
  0.6700  0.8357  0.8357  0.8854

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        75.66628834
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142546.85532420
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97820753
  PAW double counting   =     14375.95969309   -14409.03928138
  entropy T*S    EENTRO =        -0.01097822
  eigenvalues    EBANDS =     -2044.07289979
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.54380558 eV

  energy without entropy =     -313.53282736  energy(sigma->0) =     -313.53831647


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  86)  ---------------------------------------


    POTLOK:  cpu time      0.9894: real time      1.0007
    SETDIJ:  cpu time      0.0128: real time      0.0128
     EDDAV:  cpu time     38.2375: real time     38.5676
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.5632: real time      2.5912
    MIXING:  cpu time      0.1227: real time      0.1234
    --------------------------------------------
      LOOP:  cpu time     41.9263: real time     42.2964

 eigenvalue-minimisations  :  1480
 total energy-change (2. order) :-0.1835334E-04  (-0.1189320E-06)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6464358 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.873081     -1.956044 electrons x Angstroem
 Tr[quadrupol]     -1925.438048

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.201184 eV
 added-field ion interaction         28.509683 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36598E-03    rms(broyden)= 0.36597E-03
  rms(prec ) = 0.47198E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0145
 18.8957 10.1907  4.4749  3.4149  3.2295  2.9203  2.9203  2.1688  2.1688  2.1901
  1.7500  1.7500  1.7493  1.5890  1.5890  0.0196  0.0683  1.4187  1.4187  0.4638
  0.4638  1.3569  0.4003  0.4003  1.1202  1.1202  0.7354  0.7354  0.9253  0.9253
  0.9113  0.9113  0.9415  0.9415  0.5599  0.6660  0.6660  0.7742  0.7742  0.8616

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        75.67435551
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142546.85801845
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97830619
  PAW double counting   =     14375.94876526   -14409.02837482
  entropy T*S    EENTRO =        -0.01094895
  eigenvalues    EBANDS =     -2044.07839774
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.54382394 eV

  energy without entropy =     -313.53287499  energy(sigma->0) =     -313.53834946


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  87)  ---------------------------------------


    POTLOK:  cpu time      0.9942: real time      0.9995
    SETDIJ:  cpu time      0.0132: real time      0.0132
     EDDAV:  cpu time     37.4592: real time     37.7678
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.5705: real time      2.5871
    MIXING:  cpu time      0.1205: real time      0.1212
    --------------------------------------------
      LOOP:  cpu time     41.1584: real time     41.4896

 eigenvalue-minimisations  :  1524
 total energy-change (2. order) :-0.1589032E-04  (-0.9738800E-07)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6466269 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.873257     -1.956439 electrons x Angstroem
 Tr[quadrupol]     -1925.489133

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.201265 eV
 added-field ion interaction         28.515443 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20020E-02    rms(broyden)= 0.20020E-02
  rms(prec ) = 0.25035E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1156
 21.8441 10.9615  4.7959  3.6551  3.2600  3.2600  2.6808  2.2859  2.2859  2.1292
  2.1292  1.7231  1.7231  1.7041  1.6328  1.6328  0.0203  0.0660  1.2992  1.2560
  1.2560  0.4588  0.4588  1.0463  1.0463  0.4003  0.4003  0.9163  0.9163  0.9605
  0.9605  1.0040  0.7438  0.7438  0.5978  0.5978  0.7666  0.7666  0.7685  0.7685
  0.8177

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        75.68003420
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142546.90506146
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97822239
  PAW double counting   =     14375.95003388   -14409.02962898
  entropy T*S    EENTRO =        -0.01084487
  eigenvalues    EBANDS =     -2044.03708403
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.54383983 eV

  energy without entropy =     -313.53299496  energy(sigma->0) =     -313.53841739


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  88)  ---------------------------------------


    POTLOK:  cpu time      0.9993: real time      1.0048
    SETDIJ:  cpu time      0.0122: real time      0.0123
     EDDAV:  cpu time     36.2503: real time     36.5415
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      2.5812: real time      2.5974
    MIXING:  cpu time      0.1243: real time      0.1250
    --------------------------------------------
      LOOP:  cpu time     39.9683: real time     40.2819

 eigenvalue-minimisations  :  1400
 total energy-change (2. order) : 0.2503891E-04  (-0.6105180E-07)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6465628 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.872811     -1.955439 electrons x Angstroem
 Tr[quadrupol]     -1925.536569

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.201059 eV
 added-field ion interaction         28.500862 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14380E-02    rms(broyden)= 0.14380E-02
  rms(prec ) = 0.18130E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1801
 22.4812 12.2031  5.7462  3.9457  3.4661  3.0666  3.0666  2.4874  2.0778  2.0778
  2.1122  0.0205  0.0711  1.6489  1.6489  1.7028  1.6531  1.6531  1.4367  1.4367
  0.4620  0.4620  1.3030  0.4126  0.4126  1.0465  1.0465  0.9295  0.9295  1.0571
  1.0571  0.7468  0.7468  0.8780  0.8780  0.5956  0.5956  0.9197  0.7707  0.7707
  0.7697  0.7697

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        75.66565907
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142546.99798770
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97812554
  PAW double counting   =     14375.94341482   -14409.02301201
  entropy T*S    EENTRO =        -0.01087651
  eigenvalues    EBANDS =     -2043.92962704
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.54381479 eV

  energy without entropy =     -313.53293827  energy(sigma->0) =     -313.53837653


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  89)  ---------------------------------------


    POTLOK:  cpu time      1.0097: real time      1.0151
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time     37.4728: real time     37.7722
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.5697: real time      2.5855
    MIXING:  cpu time      0.1278: real time      0.1284
    --------------------------------------------
      LOOP:  cpu time     41.1997: real time     41.5211

 eigenvalue-minimisations  :  1460
 total energy-change (2. order) : 0.1119147E-04  (-0.6198833E-07)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6465235 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.872660     -1.955103 electrons x Angstroem
 Tr[quadrupol]     -1925.550544

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200990 eV
 added-field ion interaction         28.495962 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11906E-02    rms(broyden)= 0.11906E-02
  rms(prec ) = 0.15003E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2762
 22.7738 14.8446  7.0495  4.2383  3.4816  3.1693  3.1693  2.5261  2.0675  2.0675
  2.0202  2.0202  1.6871  1.6871  0.0207  1.7335  1.5941  1.5941  0.0722  1.4144
  1.4144  0.4006  0.4006  1.1961  0.9657  0.9657  1.0588  1.0588  0.4415  0.4415
  1.0391  0.7744  0.7744  0.8611  0.8611  0.5895  0.5895  0.8258  0.8258  0.9018
  0.7317  0.7317  0.7953

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        75.66082833
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142546.97415106
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97799815
  PAW double counting   =     14375.92079178   -14409.00038444
  entropy T*S    EENTRO =        -0.01089319
  eigenvalues    EBANDS =     -2043.94848221
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.54380360 eV

  energy without entropy =     -313.53291040  energy(sigma->0) =     -313.53835700


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  90)  ---------------------------------------


    POTLOK:  cpu time      1.0144: real time      1.0200
    SETDIJ:  cpu time      0.0126: real time      0.0126
     EDDAV:  cpu time     36.7439: real time     37.0327
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      2.5700: real time      2.5864
    MIXING:  cpu time      0.1348: real time      0.1356
    --------------------------------------------
      LOOP:  cpu time     40.4766: real time     40.7881

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) :-0.8506227E-05  (-0.4277078E-07)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6465401 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.872814     -1.955446 electrons x Angstroem
 Tr[quadrupol]     -1925.549448

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.201061 eV
 added-field ion interaction         28.500961 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12413E-02    rms(broyden)= 0.12413E-02
  rms(prec ) = 0.15732E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2993
 22.7768 15.6596  7.8567  4.2513  3.4827  3.2076  3.2076  2.5297  2.1054  2.1054
  2.0567  2.0567  1.6592  1.6592  1.7632  1.7353  1.7353  0.0205  0.0726  1.4358
  1.4358  1.2302  1.2302  0.4000  0.4000  0.3814  1.0377  1.0377  0.9086  0.9086
  0.7749  0.7749  0.8651  0.8651  0.5116  0.5898  0.5898  0.9570  0.9570  0.8330
  0.8330  0.7379  0.7379  0.7952

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        75.66575710
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142546.89091082
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97781037
  PAW double counting   =     14375.91835254   -14408.99793854
  entropy T*S    EENTRO =        -0.01088737
  eigenvalues    EBANDS =     -2044.03648443
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.54381210 eV

  energy without entropy =     -313.53292473  energy(sigma->0) =     -313.53836842


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  91)  ---------------------------------------


    POTLOK:  cpu time      1.0150: real time      1.0202
    SETDIJ:  cpu time      0.0125: real time      0.0125
     EDDAV:  cpu time     34.8292: real time     35.1049
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.5742: real time      2.5903
    MIXING:  cpu time      0.1206: real time      0.1218
    --------------------------------------------
      LOOP:  cpu time     38.5522: real time     38.8504

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) :-0.1587034E-04  (-0.2627923E-07)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6465113 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.873027     -1.955925 electrons x Angstroem
 Tr[quadrupol]     -1925.570175

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.201159 eV
 added-field ion interaction         28.507945 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.97426E-03    rms(broyden)= 0.97426E-03
  rms(prec ) = 0.12459E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2727
 20.8596 15.2794  6.0136  3.9682  3.0678  2.9247  2.4997  2.4997  2.3532  2.0235
  2.0235  1.7887  1.7887  0.0324  1.7351  1.7351  0.1204  1.6341  1.4840  1.4840
  0.3083  0.3083  0.4312  0.9522  0.9522  0.4822  1.1707  1.0238  1.0238  0.7976
  0.7976  0.8968  0.8968  1.0454  0.6242  0.7064  0.7064  0.7867  0.7867  0.8963

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        75.67264193
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142546.88044189
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97765855
  PAW double counting   =     14375.91515072   -14408.99472814
  entropy T*S    EENTRO =        -0.01090262
  eigenvalues    EBANDS =     -2044.05369556
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.54382797 eV

  energy without entropy =     -313.53292535  energy(sigma->0) =     -313.53837666


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  92)  ---------------------------------------


    POTLOK:  cpu time      1.0118: real time      1.0174
    SETDIJ:  cpu time      0.0146: real time      0.0146
     EDDAV:  cpu time     34.8561: real time     35.1544
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.5704: real time      2.5863
    MIXING:  cpu time      0.1194: real time      0.1203
    --------------------------------------------
      LOOP:  cpu time     38.5729: real time     38.8937

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) :-0.2244843E-04  (-0.4067391E-07)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6464046 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.873310     -1.956557 electrons x Angstroem
 Tr[quadrupol]     -1925.608246

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.201289 eV
 added-field ion interaction         28.517156 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16594E-03    rms(broyden)= 0.16590E-03
  rms(prec ) = 0.21953E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3140
 21.1064 15.9590  6.8615  4.3427  3.0728  3.0728  2.6024  2.6024  2.3537  2.0920
  2.0920  0.0280  1.7359  1.7359  1.8078  1.8078  1.7239  0.1200  1.5028  1.5028
  0.3231  0.3231  0.4387  1.2696  0.4846  0.9405  0.9405  0.7965  0.7965  1.0846
  1.0846  0.6209  0.8791  0.8791  0.7344  0.7344  0.9761  0.9761  0.7983  0.8346
  0.8346

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        75.68172277
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142546.90408427
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97742562
  PAW double counting   =     14375.90761036   -14408.98717875
  entropy T*S    EENTRO =        -0.01095746
  eigenvalues    EBANDS =     -2044.03887775
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.54385042 eV

  energy without entropy =     -313.53289296  energy(sigma->0) =     -313.53837169


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  93)  ---------------------------------------


    POTLOK:  cpu time      1.0121: real time      1.0177
    SETDIJ:  cpu time      0.0142: real time      0.0142
     EDDAV:  cpu time     35.5810: real time     35.8726
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      2.5718: real time      2.5904
    MIXING:  cpu time      0.1225: real time      0.1233
    --------------------------------------------
      LOOP:  cpu time     39.3025: real time     39.6193

 eigenvalue-minimisations  :  1368
 total energy-change (2. order) :-0.4334279E-04  (-0.4241193E-07)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6464667 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.873914     -1.957911 electrons x Angstroem
 Tr[quadrupol]     -1925.632626

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.201568 eV
 added-field ion interaction         28.536901 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.71060E-03    rms(broyden)= 0.71060E-03
  rms(prec ) = 0.88899E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3759
 21.0477 16.7882  7.9889  5.4048  3.2624  3.2624  2.6129  2.6129  2.3454  2.1910
  2.1910  0.0281  1.9861  0.1170  1.7885  1.7885  1.8136  1.4858  1.4858  1.5512
  1.5512  0.3585  0.3585  0.4537  0.4537  0.9439  0.9439  1.0641  1.0641  1.1013
  1.1013  0.5163  0.7794  0.7794  0.8919  0.8919  0.9176  0.7334  0.7334  0.8109
  0.8109  0.7767

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        75.70118953
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142546.89170161
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97726762
  PAW double counting   =     14375.89635390   -14408.97592637
  entropy T*S    EENTRO =        -0.01092499
  eigenvalues    EBANDS =     -2044.07064089
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.54389376 eV

  energy without entropy =     -313.53296878  energy(sigma->0) =     -313.53843127


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  94)  ---------------------------------------


    POTLOK:  cpu time      1.0065: real time      1.0135
    SETDIJ:  cpu time      0.0139: real time      0.0140
     EDDAV:  cpu time     35.2190: real time     35.5112
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      2.5716: real time      2.5885
    MIXING:  cpu time      0.1304: real time      0.1311
    --------------------------------------------
      LOOP:  cpu time     38.9424: real time     39.2592

 eigenvalue-minimisations  :  1340
 total energy-change (2. order) :-0.4215110E-04  (-0.3556568E-07)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6463622 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.874486     -1.959193 electrons x Angstroem
 Tr[quadrupol]     -1925.650235

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.201832 eV
 added-field ion interaction         28.555588 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23804E-03    rms(broyden)= 0.23802E-03
  rms(prec ) = 0.27700E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4165
 21.1480 16.9222 10.0306  5.5934  3.4027  3.4027  2.5604  2.5604  2.4865  2.1881
  2.1881  1.9603  1.9603  1.8796  1.6969  1.6969  0.0288  1.6971  0.1014  1.4874
  1.4874  0.3625  0.3625  0.4409  0.4409  1.3176  0.9576  0.9576  0.5147  1.0438
  1.0438  0.7766  0.7766  1.0502  0.9092  0.9092  0.9299  0.8175  0.8175  0.6666
  0.8029  0.7663  0.7663

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        75.71961246
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142546.81331648
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97707275
  PAW double counting   =     14375.90103493   -14408.98059396
  entropy T*S    EENTRO =        -0.01097834
  eigenvalues    EBANDS =     -2044.16725634
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.54393591 eV

  energy without entropy =     -313.53295758  energy(sigma->0) =     -313.53844675


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  95)  ---------------------------------------


    POTLOK:  cpu time      1.0058: real time      1.0111
    SETDIJ:  cpu time      0.0146: real time      0.0147
     EDDAV:  cpu time     35.9840: real time     36.2781
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      2.5667: real time      2.5822
    MIXING:  cpu time      0.1323: real time      0.1330
    --------------------------------------------
      LOOP:  cpu time     39.7045: real time     40.0201

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) :-0.2585254E-04  (-0.1753009E-07)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6464009 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.874821     -1.959944 electrons x Angstroem
 Tr[quadrupol]     -1925.657746

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.201987 eV
 added-field ion interaction         28.566528 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17737E-03    rms(broyden)= 0.17737E-03
  rms(prec ) = 0.23332E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4691
 21.6387 18.0802 11.2474  5.4776  3.8779  3.1028  2.5779  2.5779  2.4114  2.3612
  2.3612  2.0084  2.0084  1.8724  1.7436  1.7436  0.0295  0.0959  1.6204  1.4769
  1.4769  1.3818  1.3818  0.3525  0.3525  0.4377  0.4377  0.9600  0.9600  1.0611
  1.0611  0.4885  0.7704  0.7704  1.0314  0.9087  0.9087  0.9350  0.8016  0.8016
  0.8375  0.7366  0.7366  0.7366

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        75.73039756
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142546.76820395
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97703537
  PAW double counting   =     14375.90322330   -14408.98277559
  entropy T*S    EENTRO =        -0.01095601
  eigenvalues    EBANDS =     -2044.22317150
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.54396177 eV

  energy without entropy =     -313.53300576  energy(sigma->0) =     -313.53848376


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  96)  ---------------------------------------


    POTLOK:  cpu time      1.0051: real time      1.0103
    SETDIJ:  cpu time      0.0130: real time      0.0131
     EDDAV:  cpu time     34.7193: real time     35.0068
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.5667: real time      2.5822
    MIXING:  cpu time      0.1228: real time      0.1235
    --------------------------------------------
      LOOP:  cpu time     38.4273: real time     38.7363

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) :-0.2617618E-04  (-0.1855943E-07)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6463448 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.875159     -1.960699 electrons x Angstroem
 Tr[quadrupol]     -1925.661893

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.202142 eV
 added-field ion interaction         28.577538 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26845E-03    rms(broyden)= 0.26845E-03
  rms(prec ) = 0.32556E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4952
 21.0922 13.7060 12.8172  5.5020  3.9112  2.6719  2.6129  2.6129  0.0248  2.1410
  2.0675  2.0675  1.8785  1.8785  1.7539  1.7539  0.1535  1.6399  1.4752  1.4752
  0.3443  0.3443  0.8568  0.8568  1.3665  1.3665  0.4451  0.8039  0.8039  0.6579
  0.6579  0.6973  0.7555  0.8538  0.8538  0.9160  0.9160  1.0661  1.0056  1.0056

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        75.74125179
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142546.70273846
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97697838
  PAW double counting   =     14375.90026154   -14408.97979637
  entropy T*S    EENTRO =        -0.01098387
  eigenvalues    EBANDS =     -2044.29945001
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.54398794 eV

  energy without entropy =     -313.53300408  energy(sigma->0) =     -313.53849601


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  97)  ---------------------------------------


    POTLOK:  cpu time      1.0084: real time      1.0138
    SETDIJ:  cpu time      0.0158: real time      0.0158
     EDDAV:  cpu time     37.7320: real time     38.0241
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.5715: real time      2.5897
    MIXING:  cpu time      0.1174: real time      0.1181
    --------------------------------------------
      LOOP:  cpu time     41.4460: real time     41.7624

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) :-0.2174527E-04  (-0.9918252E-08)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6463926 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.875453     -1.961359 electrons x Angstroem
 Tr[quadrupol]     -1925.666060

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.202279 eV
 added-field ion interaction         28.587154 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16370E-03    rms(broyden)= 0.16370E-03
  rms(prec ) = 0.21117E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6256
 25.3896 14.2968 12.9901  6.2376  4.1981  2.7465  2.6799  2.6799  1.9941  1.9941
  2.1937  2.1036  2.1036  1.7819  1.7819  1.7526  0.0248  1.4937  1.4937  0.1483
  0.8892  0.8892  1.3892  0.3449  0.3449  1.2436  1.2436  0.4133  1.0713  0.8454
  0.8454  0.6910  0.6910  0.8199  0.8199  0.7011  0.7359  0.8470  0.8470  0.9659
  0.9282

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        75.75073140
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142546.66108674
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97692691
  PAW double counting   =     14375.89332595   -14408.97286619
  entropy T*S    EENTRO =        -0.01095936
  eigenvalues    EBANDS =     -2044.35057071
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.54400969 eV

  energy without entropy =     -313.53305033  energy(sigma->0) =     -313.53853001


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  98)  ---------------------------------------


    POTLOK:  cpu time      1.0180: real time      1.0235
    SETDIJ:  cpu time      0.0148: real time      0.0149
     EDDAV:  cpu time     34.9624: real time     35.2530
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.5690: real time      2.5862
    MIXING:  cpu time      0.1251: real time      0.1258
    --------------------------------------------
      LOOP:  cpu time     38.6900: real time     39.0041

 eigenvalue-minimisations  :  1328
 total energy-change (2. order) :-0.3214544E-05  (-0.4660092E-08)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6463621 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.875492     -1.961446 electrons x Angstroem
 Tr[quadrupol]     -1925.663838

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.202296 eV
 added-field ion interaction         28.588422 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.89351E-04    rms(broyden)= 0.89348E-04
  rms(prec ) = 0.10973E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7110
 28.7563 15.2216 12.4325  6.7273  4.5801  2.8021  2.8021  2.7000  2.1576  2.1576
  2.1564  2.0572  2.0572  1.7865  1.7865  1.7944  0.0264  1.5198  1.5198  0.1758
  1.4585  1.3413  1.3413  0.3410  0.3410  0.8597  0.8597  0.4147  1.0685  0.9524
  0.9524  0.9868  0.6222  0.7629  0.7629  0.7379  0.7379  0.9299  0.8309  0.8309
  0.7560  0.7560

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        75.75198232
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142546.62548692
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97690664
  PAW double counting   =     14375.89330216   -14408.97284495
  entropy T*S    EENTRO =        -0.01097597
  eigenvalues    EBANDS =     -2044.38738524
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.54401290 eV

  energy without entropy =     -313.53303694  energy(sigma->0) =     -313.53852492


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  99)  ---------------------------------------


    POTLOK:  cpu time      1.0186: real time      1.0246
    SETDIJ:  cpu time      0.0166: real time      0.0166
     EDDAV:  cpu time     34.6961: real time     34.9791
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.5717: real time      2.5883
    MIXING:  cpu time      0.1277: real time      0.1286
    --------------------------------------------
      LOOP:  cpu time     38.4313: real time     38.7379

 eigenvalue-minimisations  :  1304
 total energy-change (2. order) :-0.4692620E-05  (-0.3345224E-08)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6463614 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.875553     -1.961584 electrons x Angstroem
 Tr[quadrupol]     -1925.662633

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.202325 eV
 added-field ion interaction         28.590430 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66598E-04    rms(broyden)= 0.66597E-04
  rms(prec ) = 0.84067E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7404
 29.9709 15.7088 12.7184  7.0112  4.5764  3.1463  2.6342  2.6342  2.3646  2.1304
  2.1304  2.0605  2.0605  1.8508  1.8508  1.8090  1.6197  1.6197  0.0253  0.1459
  1.4918  1.3424  1.3424  0.8866  0.8866  0.3700  0.3700  0.3908  1.0769  0.9988
  0.9988  0.8622  0.8622  0.7868  0.7868  0.6630  0.6869  0.7506  0.7506  0.7646
  0.8781  0.8781  0.9464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        75.75396198
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142546.60813873
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97690060
  PAW double counting   =     14375.89182021   -14408.97136973
  entropy T*S    EENTRO =        -0.01097540
  eigenvalues    EBANDS =     -2044.40670557
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.54401760 eV

  energy without entropy =     -313.53304220  energy(sigma->0) =     -313.53852990


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 100)  ---------------------------------------


    POTLOK:  cpu time      1.0206: real time      1.0265
    SETDIJ:  cpu time      0.0100: real time      0.0100
     EDDAV:  cpu time     33.7243: real time     34.0021
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.5723: real time      2.5878
    MIXING:  cpu time      0.1332: real time      0.1338
    --------------------------------------------
      LOOP:  cpu time     37.4607: real time     37.7607

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) :-0.6871913E-05  (-0.1831853E-08)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6463623 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.875643     -1.961785 electrons x Angstroem
 Tr[quadrupol]     -1925.665731

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.202366 eV
 added-field ion interaction         28.593359 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55372E-04    rms(broyden)= 0.55372E-04
  rms(prec ) = 0.71015E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8361
 32.8679 15.7031 14.0953  7.2588  4.4420  4.1853  2.6022  2.6022  2.6094  2.0918
  2.0918  2.0378  2.0378  1.8970  1.8970  0.0249  1.7326  1.7326  1.5622  1.5622
  0.1487  1.4730  1.2772  1.2772  0.8707  0.8707  0.3653  0.3653  0.4152  0.9297
  0.9297  1.0752  0.7948  0.7948  0.6613  0.6746  0.7595  0.7595  0.7362  0.8382
  0.8382  0.9937  0.9937  0.9100

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        75.75684908
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142546.61207697
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97688388
  PAW double counting   =     14375.89182479   -14408.97137251
  entropy T*S    EENTRO =        -0.01097514
  eigenvalues    EBANDS =     -2044.40564665
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.54402447 eV

  energy without entropy =     -313.53304933  energy(sigma->0) =     -313.53853690


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 101)  ---------------------------------------


    POTLOK:  cpu time      1.0113: real time      1.0197
    SETDIJ:  cpu time      0.0148: real time      0.0149
     EDDAV:  cpu time     35.2193: real time     35.5148
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.5719: real time      2.5881
    MIXING:  cpu time      0.1215: real time      0.1221
    --------------------------------------------
      LOOP:  cpu time     38.9395: real time     39.2602

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.6527382E-05  (-0.1504107E-08)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6463624 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.875729     -1.961978 electrons x Angstroem
 Tr[quadrupol]     -1925.671388

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.202406 eV
 added-field ion interaction         28.596171 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50034E-04    rms(broyden)= 0.50034E-04
  rms(prec ) = 0.63626E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7489
 34.0593 14.4464  7.4473  5.3942  4.6143  3.0132  2.3806  2.3806  0.0230  2.1127
  2.1127  2.1539  1.9939  1.9939  0.2500  0.2500  1.7655  1.7655  1.8085  1.7001
  1.4208  1.4208  1.4863  0.4441  1.0310  1.0310  0.8582  0.8582  1.1563  1.0448
  0.5747  0.6957  0.6957  0.8211  0.8211  0.8776  0.8776  0.6669  0.7218  0.7864

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        75.75962149
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142546.62257792
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97686039
  PAW double counting   =     14375.89086053   -14408.97040756
  entropy T*S    EENTRO =        -0.01097493
  eigenvalues    EBANDS =     -2044.39790204
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.54403100 eV

  energy without entropy =     -313.53305607  energy(sigma->0) =     -313.53854353


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 102)  ---------------------------------------


    POTLOK:  cpu time      1.0062: real time      1.0119
    SETDIJ:  cpu time      0.0138: real time      0.0139
     EDDAV:  cpu time     36.2295: real time     36.5279
       DOS:  cpu time      0.0007: real time      0.0008
    CHARGE:  cpu time      2.5552: real time      2.5835
    MIXING:  cpu time      0.1204: real time      0.1211
    --------------------------------------------
      LOOP:  cpu time     39.9259: real time     40.2591

 eigenvalue-minimisations  :  1400
 total energy-change (2. order) :-0.4861000E-05  (-0.8392550E-09)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6463678 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.875796     -1.962127 electrons x Angstroem
 Tr[quadrupol]     -1925.674464

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.202437 eV
 added-field ion interaction         28.598350 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.93409E-05    rms(broyden)= 0.93394E-05
  rms(prec ) = 0.11560E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7754
 34.6511 14.6407  8.0199  5.3753  5.3753  2.9732  2.9732  2.2492  2.2492  2.1241
  2.1241  1.9950  1.9950  1.7808  1.7808  0.0260  1.6971  1.6971  1.5913  0.2564
  0.2564  1.3813  1.3813  1.2613  1.0894  1.0894  0.4401  0.8724  0.8724  0.6288
  0.6288  1.1133  0.5856  1.0197  0.7922  0.7922  0.8609  0.8609  0.7184  0.7850
  0.7850

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        75.76176944
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142546.62917408
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97684313
  PAW double counting   =     14375.89196274   -14408.97150841
  entropy T*S    EENTRO =        -0.01097237
  eigenvalues    EBANDS =     -2044.39344536
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.54403586 eV

  energy without entropy =     -313.53306349  energy(sigma->0) =     -313.53854967


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 103)  ---------------------------------------


    POTLOK:  cpu time      1.0038: real time      1.0094
    SETDIJ:  cpu time      0.0160: real time      0.0161
     EDDAV:  cpu time     36.2202: real time     36.5171
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.5675: real time      2.5852
    MIXING:  cpu time      0.1223: real time      0.1229
    --------------------------------------------
      LOOP:  cpu time     39.9303: real time     40.2513

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) :-0.1894074E-05  (-0.5895991E-09)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6463665 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.875820     -1.962182 electrons x Angstroem
 Tr[quadrupol]     -1925.675503

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.202448 eV
 added-field ion interaction         28.599142 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15510E-04    rms(broyden)= 0.15510E-04
  rms(prec ) = 0.19655E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7817
 35.1280 14.6733  8.4274  5.6290  5.4922  3.1257  3.0535  2.2152  2.2152  2.1274
  2.1274  0.0301  2.0682  1.8634  1.8634  0.2689  0.2689  1.8335  1.8335  1.6971
  1.4320  1.4320  1.5926  1.5637  0.4414  0.7619  0.7619  1.1443  1.1443  1.0276
  1.0276  0.5473  0.7296  0.7296  1.0110  0.7911  0.7911  0.8327  0.8327  0.7150
  0.7895  0.7895

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        75.76255044
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142546.62978499
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97684073
  PAW double counting   =     14375.89340923   -14408.97295429
  entropy T*S    EENTRO =        -0.01097302
  eigenvalues    EBANDS =     -2044.39361489
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.54403775 eV

  energy without entropy =     -313.53306473  energy(sigma->0) =     -313.53855124


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 104)  ---------------------------------------


    POTLOK:  cpu time      1.0052: real time      1.0104
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time     35.4835: real time     35.7704
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.5741: real time      2.5905
    MIXING:  cpu time      0.1308: real time      0.1316
    --------------------------------------------
      LOOP:  cpu time     39.2059: real time     39.5152

 eigenvalue-minimisations  :  1352
 total energy-change (2. order) :-0.1186243E-05  (-0.3551990E-09)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6463645 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.875835     -1.962216 electrons x Angstroem
 Tr[quadrupol]     -1925.675754

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.202455 eV
 added-field ion interaction         28.599636 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29219E-04    rms(broyden)= 0.29219E-04
  rms(prec ) = 0.36892E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8124
 35.7412 14.7876  8.8968  6.3861  5.4599  3.6886  3.0414  2.0846  2.0846  2.1675
  2.1675  2.0968  2.0968  1.9299  1.8469  1.7965  1.6789  1.6789  1.4852  1.4852
  0.0241  0.2660  0.2660  1.5034  1.4693  1.0602  1.0602  1.1976  0.4435  0.8440
  0.8440  0.5560  0.6776  0.6776  1.0424  0.6976  0.7996  0.7996  0.8622  0.8622
  0.7936  0.7936  0.7944

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        75.76303740
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142546.62899814
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97684045
  PAW double counting   =     14375.89388536   -14408.97342908
  entropy T*S    EENTRO =        -0.01097398
  eigenvalues    EBANDS =     -2044.39489000
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.54403894 eV

  energy without entropy =     -313.53306495  energy(sigma->0) =     -313.53855194


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 105)  ---------------------------------------


    POTLOK:  cpu time      1.0053: real time      1.0112
    SETDIJ:  cpu time      0.0151: real time      0.0152
     EDDAV:  cpu time     35.7710: real time     36.0519
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      2.5697: real time      2.5884
    MIXING:  cpu time      0.1352: real time      0.1360
    --------------------------------------------
      LOOP:  cpu time     39.4973: real time     39.8037

 eigenvalue-minimisations  :  1368
 total energy-change (2. order) :-0.2138815E-05  (-0.2546849E-09)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6463680 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.875866     -1.962284 electrons x Angstroem
 Tr[quadrupol]     -1925.675787

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.202469 eV
 added-field ion interaction         28.600632 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25857E-05    rms(broyden)= 0.25842E-05
  rms(prec ) = 0.29155E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8367
 36.5662 14.8412  9.0017  7.2869  5.4611  3.9146  3.1146  2.1605  2.1605  2.2915
  2.2915  2.1580  2.1580  0.0264  1.9359  1.5520  1.5520  1.8074  1.8074  1.7123
  1.7123  0.2669  0.2669  1.5590  1.4359  0.8444  0.8444  1.1025  1.1025  0.4525
  1.1569  1.0459  0.5619  0.6919  0.6919  0.7554  0.7554  0.8757  0.8757  0.8572
  0.8572  0.7215  0.7904  0.7904

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        75.76401900
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142546.62847345
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97683085
  PAW double counting   =     14375.89320476   -14408.97274742
  entropy T*S    EENTRO =        -0.01097230
  eigenvalues    EBANDS =     -2044.39639158
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.54404108 eV

  energy without entropy =     -313.53306878  energy(sigma->0) =     -313.53855493


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1( 106)  ---------------------------------------


    POTLOK:  cpu time      1.0049: real time      1.0104
    SETDIJ:  cpu time      0.0173: real time      0.0175
     EDDAV:  cpu time     35.9930: real time     36.2957
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time     37.0159: real time     37.3243

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.7127528E-06  (-0.1437801E-09)
 number of electron     160.0000002 magnetization 
 augmentation part        4.6463680 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.875876     -1.962307 electrons x Angstroem
 Tr[quadrupol]     -1925.675702

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.202474 eV
 added-field ion interaction         28.600961 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        75.76434383
  Ewald energy   TEWEN  =    136878.79023813
  -Hartree energ DENC   =   -142546.62798463
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97682437
  PAW double counting   =     14375.89249794   -14408.97204030
  entropy T*S    EENTRO =        -0.01097333
  eigenvalues    EBANDS =     -2044.39719871
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.54404179 eV

  energy without entropy =     -313.53306846  energy(sigma->0) =     -313.53855512


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -63.3653       2 -60.9154       3 -62.8315       4 -60.3470       5 -58.6842
       6 -59.1524       7 -57.2738       8 -59.7482       9 -58.2366      10 -56.9946
      11 -61.8851      12 -61.4263      13 -56.9915      14 -56.8363      15 -63.5808
      16 -63.5948      17 -41.0355      18 -47.6277      19 -44.5669      20 -42.8847
      21 -40.7299      22 -47.7995      23 -45.1479      24 -43.3850      25 -41.5953
      26 -46.0108      27 -45.6212      28 -43.9562      29 -40.9431      30 -47.8731
      31 -47.1440      32 -42.4030      33 -76.8502      34 -76.2916      35 -75.0092
      36 -72.7339      37 -73.9229      38 -74.4936      39 -77.0706      40 -73.3275
      41 -71.8186      42 -72.2671      43 -70.4291      44 -70.8606      45 -70.5653
      46 -70.5899      47 -75.4776      48 -77.0768
 
 
 
 E-fermi :  -5.1251     XC(G=0):  -2.3015     alpha+bet : -1.2502

 Fermi energy:        -5.1251367326

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.3093      2.00000
      2     -26.2286      2.00000
      3     -26.0029      2.00000
      4     -25.4264      2.00000
      5     -24.6262      2.00000
      6     -24.1539      2.00000
      7     -23.6356      2.00000
      8     -23.0652      2.00000
      9     -22.4747      2.00000
     10     -21.8772      2.00000
     11     -21.4041      2.00000
     12     -20.9546      2.00000
     13     -20.0186      2.00000
     14     -19.7120      2.00000
     15     -19.6461      2.00000
     16     -19.5294      2.00000
     17     -18.0926      2.00000
     18     -18.0349      2.00000
     19     -17.8429      2.00000
     20     -17.3528      2.00000
     21     -16.5061      2.00000
     22     -16.1053      2.00000
     23     -15.6304      2.00000
     24     -15.0509      2.00000
     25     -14.4447      2.00000
     26     -13.8756      2.00000
     27     -13.3811      2.00000
     28     -12.9022      2.00000
     29     -12.6651      2.00000
     30     -12.5152      2.00000
     31     -12.4438      2.00000
     32     -12.2071      2.00000
     33     -12.1843      2.00000
     34     -12.1022      2.00000
     35     -12.0664      2.00000
     36     -11.9836      2.00000
     37     -11.8670      2.00000
     38     -11.7644      2.00000
     39     -11.5861      2.00000
     40     -11.5140      2.00000
     41     -11.4278      2.00000
     42     -11.3000      2.00000
     43     -11.2242      2.00000
     44     -11.1873      2.00000
     45     -10.8087      2.00000
     46     -10.5758      2.00000
     47     -10.4140      2.00000
     48     -10.3171      2.00000
     49     -10.0705      2.00000
     50      -9.9320      2.00000
     51      -9.8045      2.00000
     52      -9.5476      2.00000
     53      -9.4138      2.00000
     54      -9.2565      2.00000
     55      -8.9808      2.00000
     56      -8.8440      2.00000
     57      -8.6219      2.00000
     58      -8.3979      2.00000
     59      -8.2546      2.00000
     60      -8.0367      2.00000
     61      -7.8019      2.00000
     62      -7.6595      2.00000
     63      -7.6358      2.00000
     64      -7.3193      2.00000
     65      -7.2079      2.00000
     66      -7.1845      2.00000
     67      -6.8488      2.00000
     68      -6.7254      2.00000
     69      -6.1364      2.00000
     70      -6.0085      2.00000
     71      -5.8052      2.00000
     72      -5.7972      2.00000
     73      -5.6473      2.00000
     74      -5.4177      2.00000
     75      -5.3064      2.00000
     76      -5.2953      2.00000
     77      -5.2323      2.00000
     78      -5.2148      2.00000
     79      -5.2095      2.00000
     80      -5.1274      1.12737
     81      -5.1267      1.09026
     82      -5.1181      0.61807
     83      -4.5357      0.00000
     84      -4.2339      0.00000
     85      -3.9557      0.00000
     86      -3.8513      0.00000
     87      -3.7492      0.00000
     88      -3.6430      0.00000
     89      -3.5302      0.00000
     90      -3.5136      0.00000
     91      -3.4122      0.00000
     92      -3.3351      0.00000
     93      -2.9781      0.00000
     94      -2.9615      0.00000
     95      -2.7356      0.00000
     96      -2.6118      0.00000
     97      -2.5168      0.00000
     98      -2.3305      0.00000
     99      -2.2204      0.00000
    100      -2.1586      0.00000
    101      -2.1441      0.00000
    102      -2.1021      0.00000
    103      -2.0323      0.00000
    104      -1.8181      0.00000
    105      -1.6955      0.00000
    106      -1.6701      0.00000
    107      -1.6489      0.00000
    108      -1.3486      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.2946      2.00000
      2     -26.2230      2.00000
      3     -25.9947      2.00000
      4     -25.4180      2.00000
      5     -24.6168      2.00000
      6     -24.1450      2.00000
      7     -23.6267      2.00000
      8     -23.0562      2.00000
      9     -22.4657      2.00000
     10     -21.8681      2.00000
     11     -21.3951      2.00000
     12     -20.9460      2.00000
     13     -20.0087      2.00000
     14     -19.6988      2.00000
     15     -19.6429      2.00000
     16     -19.5238      2.00000
     17     -18.0701      2.00000
     18     -18.0133      2.00000
     19     -17.8212      2.00000
     20     -17.3307      2.00000
     21     -16.4822      2.00000
     22     -16.0818      2.00000
     23     -15.6070      2.00000
     24     -15.0277      2.00000
     25     -14.4212      2.00000
     26     -13.8520      2.00000
     27     -13.3578      2.00000
     28     -12.8791      2.00000
     29     -12.6523      2.00000
     30     -12.5277      2.00000
     31     -12.4134      2.00000
     32     -12.3926      2.00000
     33     -12.1792      2.00000
     34     -12.1640      2.00000
     35     -12.1031      2.00000
     36     -12.0421      2.00000
     37     -11.8955      2.00000
     38     -11.8351      2.00000
     39     -11.5771      2.00000
     40     -11.4895      2.00000
     41     -11.4064      2.00000
     42     -11.3173      2.00000
     43     -11.2958      2.00000
     44     -11.2038      2.00000
     45     -10.8033      2.00000
     46     -10.5917      2.00000
     47     -10.5424      2.00000
     48     -10.3117      2.00000
     49     -10.0887      2.00000
     50     -10.0469      2.00000
     51      -9.7991      2.00000
     52      -9.5665      2.00000
     53      -9.5267      2.00000
     54      -9.2499      2.00000
     55      -8.9998      2.00000
     56      -8.9596      2.00000
     57      -8.6169      2.00000
     58      -8.4152      2.00000
     59      -8.3710      2.00000
     60      -8.0325      2.00000
     61      -7.8187      2.00000
     62      -7.7797      2.00000
     63      -7.6287      2.00000
     64      -7.3395      2.00000
     65      -7.3002      2.00000
     66      -7.1996      2.00000
     67      -6.8691      2.00000
     68      -6.8309      2.00000
     69      -6.1318      2.00000
     70      -6.0066      2.00000
     71      -5.9192      2.00000
     72      -5.8306      2.00000
     73      -5.6973      2.00000
     74      -5.4950      2.00000
     75      -5.3252      2.00000
     76      -5.2975      2.00000
     77      -5.2762      2.00000
     78      -5.2441      2.00000
     79      -5.1493      1.91241
     80      -5.1434      1.80334
     81      -5.0644      0.00002
     82      -4.9386      0.00000
     83      -4.5023      0.00000
     84      -4.2199      0.00000
     85      -4.1741      0.00000
     86      -4.0748      0.00000
     87      -3.9283      0.00000
     88      -3.4784      0.00000
     89      -3.4131      0.00000
     90      -3.3205      0.00000
     91      -3.2814      0.00000
     92      -3.1125      0.00000
     93      -2.9885      0.00000
     94      -2.6128      0.00000
     95      -2.5773      0.00000
     96      -2.5016      0.00000
     97      -2.3181      0.00000
     98      -2.1950      0.00000
     99      -2.1118      0.00000
    100      -2.0285      0.00000
    101      -1.9924      0.00000
    102      -1.8174      0.00000
    103      -1.7594      0.00000
    104      -1.6755      0.00000
    105      -1.6180      0.00000
    106      -1.5335      0.00000
    107      -1.4488      0.00000
    108      -1.3046      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.2690      2.00000
      2     -26.2155      2.00000
      3     -25.9815      2.00000
      4     -25.4044      2.00000
      5     -24.6016      2.00000
      6     -24.1305      2.00000
      7     -23.6122      2.00000
      8     -23.0417      2.00000
      9     -22.4511      2.00000
     10     -21.8533      2.00000
     11     -21.3805      2.00000
     12     -20.9320      2.00000
     13     -19.9926      2.00000
     14     -19.6737      2.00000
     15     -19.6416      2.00000
     16     -19.5146      2.00000
     17     -18.0329      2.00000
     18     -17.9777      2.00000
     19     -17.7854      2.00000
     20     -17.2941      2.00000
     21     -16.4429      2.00000
     22     -16.0429      2.00000
     23     -15.5684      2.00000
     24     -14.9893      2.00000
     25     -14.3824      2.00000
     26     -13.8131      2.00000
     27     -13.3192      2.00000
     28     -12.8409      2.00000
     29     -12.6872      2.00000
     30     -12.6444      2.00000
     31     -12.5316      2.00000
     32     -12.4627      2.00000
     33     -12.2330      2.00000
     34     -12.2164      2.00000
     35     -12.1424      2.00000
     36     -12.0032      2.00000
     37     -11.9776      2.00000
     38     -11.9299      2.00000
     39     -11.5624      2.00000
     40     -11.4495      2.00000
     41     -11.4435      2.00000
     42     -11.3718      2.00000
     43     -11.3702      2.00000
     44     -11.1698      2.00000
     45     -10.7940      2.00000
     46     -10.7202      2.00000
     47     -10.6427      2.00000
     48     -10.3003      2.00000
     49     -10.2031      2.00000
     50     -10.1382      2.00000
     51      -9.7863      2.00000
     52      -9.6870      2.00000
     53      -9.6147      2.00000
     54      -9.2340      2.00000
     55      -9.1230      2.00000
     56      -9.0509      2.00000
     57      -8.6055      2.00000
     58      -8.5333      2.00000
     59      -8.4644      2.00000
     60      -8.0262      2.00000
     61      -7.9451      2.00000
     62      -7.8651      2.00000
     63      -7.6160      2.00000
     64      -7.4581      2.00000
     65      -7.3913      2.00000
     66      -7.1799      2.00000
     67      -6.9843      2.00000
     68      -6.9163      2.00000
     69      -6.1538      2.00000
     70      -6.0936      2.00000
     71      -6.0701      2.00000
     72      -5.8479      2.00000
     73      -5.7756      2.00000
     74      -5.5429      2.00000
     75      -5.3926      2.00000
     76      -5.3168      2.00000
     77      -5.3043      2.00000
     78      -5.2535      2.00000
     79      -5.2189      2.00000
     80      -5.1761      1.99969
     81      -5.1038      0.13195
     82      -4.8257      0.00000
     83      -4.6032      0.00000
     84      -4.4368      0.00000
     85      -4.2250      0.00000
     86      -3.9705      0.00000
     87      -3.7730      0.00000
     88      -3.4169      0.00000
     89      -3.3820      0.00000
     90      -2.8795      0.00000
     91      -2.7685      0.00000
     92      -2.6553      0.00000
     93      -2.5716      0.00000
     94      -2.3295      0.00000
     95      -2.1999      0.00000
     96      -2.1615      0.00000
     97      -2.0941      0.00000
     98      -1.9442      0.00000
     99      -1.8521      0.00000
    100      -1.6229      0.00000
    101      -1.5330      0.00000
    102      -1.4712      0.00000
    103      -1.3145      0.00000
    104      -1.2182      0.00000
    105      -1.0625      0.00000
    106      -1.0436      0.00000
    107      -0.9079      0.00000
    108      -0.7100      0.00000

 k-point     4 :       0.0000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -26.3091      2.00000
      2     -26.2288      2.00000
      3     -26.0028      2.00000
      4     -25.4264      2.00000
      5     -24.6262      2.00000
      6     -24.1539      2.00000
      7     -23.6356      2.00000
      8     -23.0652      2.00000
      9     -22.4747      2.00000
     10     -21.8772      2.00000
     11     -21.4041      2.00000
     12     -20.9546      2.00000
     13     -20.0186      2.00000
     14     -19.7123      2.00000
     15     -19.6459      2.00000
     16     -19.5294      2.00000
     17     -18.0926      2.00000
     18     -18.0350      2.00000
     19     -17.8429      2.00000
     20     -17.3528      2.00000
     21     -16.5060      2.00000
     22     -16.1053      2.00000
     23     -15.6303      2.00000
     24     -15.0509      2.00000
     25     -14.4447      2.00000
     26     -13.8756      2.00000
     27     -13.3811      2.00000
     28     -12.9023      2.00000
     29     -12.6701      2.00000
     30     -12.5213      2.00000
     31     -12.4321      2.00000
     32     -12.1975      2.00000
     33     -12.1823      2.00000
     34     -12.1089      2.00000
     35     -12.0663      2.00000
     36     -11.9882      2.00000
     37     -11.8715      2.00000
     38     -11.7616      2.00000
     39     -11.5855      2.00000
     40     -11.5140      2.00000
     41     -11.4278      2.00000
     42     -11.2996      2.00000
     43     -11.2244      2.00000
     44     -11.1875      2.00000
     45     -10.8092      2.00000
     46     -10.5758      2.00000
     47     -10.4140      2.00000
     48     -10.3167      2.00000
     49     -10.0704      2.00000
     50      -9.9321      2.00000
     51      -9.8044      2.00000
     52      -9.5478      2.00000
     53      -9.4138      2.00000
     54      -9.2564      2.00000
     55      -8.9809      2.00000
     56      -8.8440      2.00000
     57      -8.6220      2.00000
     58      -8.3980      2.00000
     59      -8.2546      2.00000
     60      -8.0366      2.00000
     61      -7.8021      2.00000
     62      -7.6595      2.00000
     63      -7.6352      2.00000
     64      -7.3195      2.00000
     65      -7.2080      2.00000
     66      -7.1845      2.00000
     67      -6.8487      2.00000
     68      -6.7254      2.00000
     69      -6.1405      2.00000
     70      -6.0040      2.00000
     71      -5.8012      2.00000
     72      -5.7969      2.00000
     73      -5.6515      2.00000
     74      -5.4214      2.00000
     75      -5.3059      2.00000
     76      -5.2944      2.00000
     77      -5.2882      2.00000
     78      -5.2236      2.00000
     79      -5.2168      2.00000
     80      -5.1234      0.89982
     81      -5.1211      0.77791
     82      -5.0163      0.00000
     83      -4.5622      0.00000
     84      -4.2252      0.00000
     85      -3.9537      0.00000
     86      -3.9401      0.00000
     87      -3.7536      0.00000
     88      -3.6217      0.00000
     89      -3.5281      0.00000
     90      -3.5038      0.00000
     91      -3.3911      0.00000
     92      -3.2329      0.00000
     93      -2.9780      0.00000
     94      -2.9016      0.00000
     95      -2.8408      0.00000
     96      -2.7233      0.00000
     97      -2.5891      0.00000
     98      -2.5038      0.00000
     99      -2.2880      0.00000
    100      -2.1809      0.00000
    101      -2.1440      0.00000
    102      -2.0392      0.00000
    103      -1.9003      0.00000
    104      -1.7125      0.00000
    105      -1.6699      0.00000
    106      -1.6142      0.00000
    107      -1.5149      0.00000
    108      -1.3152      0.00000

 k-point     5 :       0.2000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -26.2945      2.00000
      2     -26.2231      2.00000
      3     -25.9947      2.00000
      4     -25.4180      2.00000
      5     -24.6168      2.00000
      6     -24.1450      2.00000
      7     -23.6267      2.00000
      8     -23.0562      2.00000
      9     -22.4657      2.00000
     10     -21.8681      2.00000
     11     -21.3951      2.00000
     12     -20.9460      2.00000
     13     -20.0087      2.00000
     14     -19.6989      2.00000
     15     -19.6429      2.00000
     16     -19.5238      2.00000
     17     -18.0701      2.00000
     18     -18.0133      2.00000
     19     -17.8212      2.00000
     20     -17.3307      2.00000
     21     -16.4822      2.00000
     22     -16.0818      2.00000
     23     -15.6070      2.00000
     24     -15.0276      2.00000
     25     -14.4212      2.00000
     26     -13.8520      2.00000
     27     -13.3578      2.00000
     28     -12.8791      2.00000
     29     -12.6525      2.00000
     30     -12.5256      2.00000
     31     -12.4226      2.00000
     32     -12.3923      2.00000
     33     -12.1926      2.00000
     34     -12.1414      2.00000
     35     -12.0976      2.00000
     36     -12.0420      2.00000
     37     -11.8993      2.00000
     38     -11.8393      2.00000
     39     -11.5770      2.00000
     40     -11.4895      2.00000
     41     -11.4063      2.00000
     42     -11.3179      2.00000
     43     -11.2954      2.00000
     44     -11.2038      2.00000
     45     -10.8029      2.00000
     46     -10.5923      2.00000
     47     -10.5423      2.00000
     48     -10.3112      2.00000
     49     -10.0890      2.00000
     50     -10.0466      2.00000
     51      -9.7987      2.00000
     52      -9.5675      2.00000
     53      -9.5265      2.00000
     54      -9.2495      2.00000
     55      -9.0005      2.00000
     56      -8.9594      2.00000
     57      -8.6165      2.00000
     58      -8.4159      2.00000
     59      -8.3708      2.00000
     60      -8.0320      2.00000
     61      -7.8196      2.00000
     62      -7.7794      2.00000
     63      -7.6282      2.00000
     64      -7.3407      2.00000
     65      -7.2995      2.00000
     66      -7.1989      2.00000
     67      -6.8700      2.00000
     68      -6.8307      2.00000
     69      -6.1301      2.00000
     70      -6.0087      2.00000
     71      -5.9249      2.00000
     72      -5.8177      2.00000
     73      -5.7039      2.00000
     74      -5.4983      2.00000
     75      -5.3210      2.00000
     76      -5.2965      2.00000
     77      -5.2720      2.00000
     78      -5.2491      2.00000
     79      -5.1532      1.95292
     80      -5.1410      1.73755
     81      -5.0851      0.00467
     82      -4.8940      0.00000
     83      -4.5331      0.00000
     84      -4.2417      0.00000
     85      -4.1427      0.00000
     86      -4.0581      0.00000
     87      -3.9234      0.00000
     88      -3.5622      0.00000
     89      -3.4163      0.00000
     90      -3.3622      0.00000
     91      -3.2292      0.00000
     92      -3.0427      0.00000
     93      -2.9089      0.00000
     94      -2.6284      0.00000
     95      -2.5312      0.00000
     96      -2.5146      0.00000
     97      -2.4237      0.00000
     98      -2.2859      0.00000
     99      -2.2022      0.00000
    100      -2.1189      0.00000
    101      -2.0324      0.00000
    102      -1.8886      0.00000
    103      -1.7460      0.00000
    104      -1.6203      0.00000
    105      -1.5543      0.00000
    106      -1.5294      0.00000
    107      -1.2534      0.00000
    108      -1.1690      0.00000

 k-point     6 :       0.4000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -26.2690      2.00000
      2     -26.2155      2.00000
      3     -25.9815      2.00000
      4     -25.4044      2.00000
      5     -24.6016      2.00000
      6     -24.1305      2.00000
      7     -23.6122      2.00000
      8     -23.0417      2.00000
      9     -22.4511      2.00000
     10     -21.8533      2.00000
     11     -21.3805      2.00000
     12     -20.9320      2.00000
     13     -19.9926      2.00000
     14     -19.6737      2.00000
     15     -19.6416      2.00000
     16     -19.5146      2.00000
     17     -18.0329      2.00000
     18     -17.9777      2.00000
     19     -17.7854      2.00000
     20     -17.2941      2.00000
     21     -16.4429      2.00000
     22     -16.0430      2.00000
     23     -15.5684      2.00000
     24     -14.9893      2.00000
     25     -14.3824      2.00000
     26     -13.8131      2.00000
     27     -13.3193      2.00000
     28     -12.8410      2.00000
     29     -12.6830      2.00000
     30     -12.6374      2.00000
     31     -12.5261      2.00000
     32     -12.4698      2.00000
     33     -12.2565      2.00000
     34     -12.2273      2.00000
     35     -12.1313      2.00000
     36     -12.0030      2.00000
     37     -11.9748      2.00000
     38     -11.9195      2.00000
     39     -11.5626      2.00000
     40     -11.4494      2.00000
     41     -11.4432      2.00000
     42     -11.3718      2.00000
     43     -11.3701      2.00000
     44     -11.1698      2.00000
     45     -10.7943      2.00000
     46     -10.7203      2.00000
     47     -10.6423      2.00000
     48     -10.3010      2.00000
     49     -10.2031      2.00000
     50     -10.1387      2.00000
     51      -9.7863      2.00000
     52      -9.6861      2.00000
     53      -9.6147      2.00000
     54      -9.2341      2.00000
     55      -9.1224      2.00000
     56      -9.0510      2.00000
     57      -8.6057      2.00000
     58      -8.5330      2.00000
     59      -8.4643      2.00000
     60      -8.0267      2.00000
     61      -7.9448      2.00000
     62      -7.8652      2.00000
     63      -7.6164      2.00000
     64      -7.4573      2.00000
     65      -7.3922      2.00000
     66      -7.1798      2.00000
     67      -6.9832      2.00000
     68      -6.9162      2.00000
     69      -6.1502      2.00000
     70      -6.0948      2.00000
     71      -6.0719      2.00000
     72      -5.8568      2.00000
     73      -5.7697      2.00000
     74      -5.5465      2.00000
     75      -5.3835      2.00000
     76      -5.3166      2.00000
     77      -5.3055      2.00000
     78      -5.2533      2.00000
     79      -5.2156      2.00000
     80      -5.1810      1.99992
     81      -5.1077      0.21888
     82      -4.8246      0.00000
     83      -4.5949      0.00000
     84      -4.4519      0.00000
     85      -4.2195      0.00000
     86      -3.9719      0.00000
     87      -3.7744      0.00000
     88      -3.3971      0.00000
     89      -3.3570      0.00000
     90      -2.9209      0.00000
     91      -2.8349      0.00000
     92      -2.6539      0.00000
     93      -2.5048      0.00000
     94      -2.3426      0.00000
     95      -2.1762      0.00000
     96      -2.1423      0.00000
     97      -2.0872      0.00000
     98      -1.9059      0.00000
     99      -1.8604      0.00000
    100      -1.6247      0.00000
    101      -1.5974      0.00000
    102      -1.4391      0.00000
    103      -1.3194      0.00000
    104      -1.2545      0.00000
    105      -1.1241      0.00000
    106      -1.0377      0.00000
    107      -1.0022      0.00000
    108      -0.8654      0.00000

 k-point     7 :       0.0000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -26.3089      2.00000
      2     -26.2292      2.00000
      3     -26.0027      2.00000
      4     -25.4264      2.00000
      5     -24.6262      2.00000
      6     -24.1539      2.00000
      7     -23.6356      2.00000
      8     -23.0652      2.00000
      9     -22.4747      2.00000
     10     -21.8772      2.00000
     11     -21.4041      2.00000
     12     -20.9546      2.00000
     13     -20.0186      2.00000
     14     -19.7126      2.00000
     15     -19.6455      2.00000
     16     -19.5295      2.00000
     17     -18.0926      2.00000
     18     -18.0350      2.00000
     19     -17.8430      2.00000
     20     -17.3528      2.00000
     21     -16.5060      2.00000
     22     -16.1053      2.00000
     23     -15.6303      2.00000
     24     -15.0509      2.00000
     25     -14.4447      2.00000
     26     -13.8756      2.00000
     27     -13.3812      2.00000
     28     -12.9024      2.00000
     29     -12.6777      2.00000
     30     -12.5293      2.00000
     31     -12.4151      2.00000
     32     -12.1788      2.00000
     33     -12.1786      2.00000
     34     -12.1232      2.00000
     35     -12.0661      2.00000
     36     -11.9957      2.00000
     37     -11.8789      2.00000
     38     -11.7572      2.00000
     39     -11.5846      2.00000
     40     -11.5140      2.00000
     41     -11.4276      2.00000
     42     -11.2991      2.00000
     43     -11.2246      2.00000
     44     -11.1877      2.00000
     45     -10.8101      2.00000
     46     -10.5758      2.00000
     47     -10.4140      2.00000
     48     -10.3161      2.00000
     49     -10.0702      2.00000
     50      -9.9322      2.00000
     51      -9.8042      2.00000
     52      -9.5481      2.00000
     53      -9.4136      2.00000
     54      -9.2562      2.00000
     55      -8.9809      2.00000
     56      -8.8440      2.00000
     57      -8.6221      2.00000
     58      -8.3980      2.00000
     59      -8.2546      2.00000
     60      -8.0366      2.00000
     61      -7.8025      2.00000
     62      -7.6596      2.00000
     63      -7.6341      2.00000
     64      -7.3199      2.00000
     65      -7.2082      2.00000
     66      -7.1843      2.00000
     67      -6.8487      2.00000
     68      -6.7254      2.00000
     69      -6.1466      2.00000
     70      -5.9973      2.00000
     71      -5.7964      2.00000
     72      -5.7939      2.00000
     73      -5.6590      2.00000
     74      -5.4271      2.00000
     75      -5.3443      2.00000
     76      -5.3052      2.00000
     77      -5.2926      2.00000
     78      -5.2276      2.00000
     79      -5.2076      2.00000
     80      -5.1341      1.47153
     81      -5.1135      0.40982
     82      -4.8570      0.00000
     83      -4.6475      0.00000
     84      -4.2579      0.00000
     85      -3.9930      0.00000
     86      -3.9505      0.00000
     87      -3.7607      0.00000
     88      -3.5301      0.00000
     89      -3.5248      0.00000
     90      -3.4514      0.00000
     91      -3.3405      0.00000
     92      -3.2088      0.00000
     93      -3.1039      0.00000
     94      -2.9780      0.00000
     95      -2.9315      0.00000
     96      -2.7332      0.00000
     97      -2.6658      0.00000
     98      -2.4898      0.00000
     99      -2.3764      0.00000
    100      -2.1780      0.00000
    101      -2.1439      0.00000
    102      -2.0345      0.00000
    103      -1.8434      0.00000
    104      -1.7171      0.00000
    105      -1.6696      0.00000
    106      -1.5428      0.00000
    107      -1.3560      0.00000
    108      -1.1620      0.00000

 k-point     8 :       0.2000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -26.2943      2.00000
      2     -26.2233      2.00000
      3     -25.9947      2.00000
      4     -25.4180      2.00000
      5     -24.6168      2.00000
      6     -24.1450      2.00000
      7     -23.6267      2.00000
      8     -23.0562      2.00000
      9     -22.4657      2.00000
     10     -21.8681      2.00000
     11     -21.3951      2.00000
     12     -20.9460      2.00000
     13     -20.0087      2.00000
     14     -19.6991      2.00000
     15     -19.6427      2.00000
     16     -19.5238      2.00000
     17     -18.0700      2.00000
     18     -18.0133      2.00000
     19     -17.8212      2.00000
     20     -17.3307      2.00000
     21     -16.4822      2.00000
     22     -16.0817      2.00000
     23     -15.6069      2.00000
     24     -15.0276      2.00000
     25     -14.4211      2.00000
     26     -13.8519      2.00000
     27     -13.3577      2.00000
     28     -12.8790      2.00000
     29     -12.6525      2.00000
     30     -12.5229      2.00000
     31     -12.4360      2.00000
     32     -12.3923      2.00000
     33     -12.1975      2.00000
     34     -12.1287      2.00000
     35     -12.0812      2.00000
     36     -12.0421      2.00000
     37     -11.9058      2.00000
     38     -11.8467      2.00000
     39     -11.5768      2.00000
     40     -11.4896      2.00000
     41     -11.4062      2.00000
     42     -11.3189      2.00000
     43     -11.2949      2.00000
     44     -11.2038      2.00000
     45     -10.8022      2.00000
     46     -10.5933      2.00000
     47     -10.5421      2.00000
     48     -10.3105      2.00000
     49     -10.0894      2.00000
     50     -10.0460      2.00000
     51      -9.7982      2.00000
     52      -9.5691      2.00000
     53      -9.5262      2.00000
     54      -9.2490      2.00000
     55      -9.0016      2.00000
     56      -8.9589      2.00000
     57      -8.6159      2.00000
     58      -8.4169      2.00000
     59      -8.3705      2.00000
     60      -8.0311      2.00000
     61      -7.8210      2.00000
     62      -7.7788      2.00000
     63      -7.6273      2.00000
     64      -7.3427      2.00000
     65      -7.2983      2.00000
     66      -7.1979      2.00000
     67      -6.8714      2.00000
     68      -6.8305      2.00000
     69      -6.1272      2.00000
     70      -6.0121      2.00000
     71      -5.9320      2.00000
     72      -5.7965      2.00000
     73      -5.7169      2.00000
     74      -5.5034      2.00000
     75      -5.3144      2.00000
     76      -5.2970      2.00000
     77      -5.2618      2.00000
     78      -5.2563      2.00000
     79      -5.1632      1.99291
     80      -5.1357      1.54416
     81      -5.1070      0.20042
     82      -4.8190      0.00000
     83      -4.5963      0.00000
     84      -4.2492      0.00000
     85      -4.1383      0.00000
     86      -3.9920      0.00000
     87      -3.9293      0.00000
     88      -3.6975      0.00000
     89      -3.4095      0.00000
     90      -3.3716      0.00000
     91      -3.0859      0.00000
     92      -2.9505      0.00000
     93      -2.8305      0.00000
     94      -2.7516      0.00000
     95      -2.6157      0.00000
     96      -2.5571      0.00000
     97      -2.5120      0.00000
     98      -2.3501      0.00000
     99      -2.2316      0.00000
    100      -2.1120      0.00000
    101      -2.0471      0.00000
    102      -2.0304      0.00000
    103      -1.6866      0.00000
    104      -1.6374      0.00000
    105      -1.5348      0.00000
    106      -1.4583      0.00000
    107      -1.2415      0.00000
    108      -1.0530      0.00000

 k-point     9 :       0.4000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -26.2689      2.00000
      2     -26.2155      2.00000
      3     -25.9815      2.00000
      4     -25.4044      2.00000
      5     -24.6016      2.00000
      6     -24.1305      2.00000
      7     -23.6122      2.00000
      8     -23.0417      2.00000
      9     -22.4511      2.00000
     10     -21.8533      2.00000
     11     -21.3805      2.00000
     12     -20.9320      2.00000
     13     -19.9926      2.00000
     14     -19.6737      2.00000
     15     -19.6416      2.00000
     16     -19.5146      2.00000
     17     -18.0329      2.00000
     18     -17.9777      2.00000
     19     -17.7854      2.00000
     20     -17.2941      2.00000
     21     -16.4429      2.00000
     22     -16.0430      2.00000
     23     -15.5684      2.00000
     24     -14.9894      2.00000
     25     -14.3824      2.00000
     26     -13.8131      2.00000
     27     -13.3193      2.00000
     28     -12.8410      2.00000
     29     -12.6756      2.00000
     30     -12.6247      2.00000
     31     -12.5118      2.00000
     32     -12.4888      2.00000
     33     -12.2742      2.00000
     34     -12.2560      2.00000
     35     -12.1231      2.00000
     36     -12.0026      2.00000
     37     -11.9641      2.00000
     38     -11.9074      2.00000
     39     -11.5628      2.00000
     40     -11.4491      2.00000
     41     -11.4426      2.00000
     42     -11.3718      2.00000
     43     -11.3700      2.00000
     44     -11.1698      2.00000
     45     -10.7948      2.00000
     46     -10.7205      2.00000
     47     -10.6416      2.00000
     48     -10.3023      2.00000
     49     -10.2032      2.00000
     50     -10.1396      2.00000
     51      -9.7862      2.00000
     52      -9.6846      2.00000
     53      -9.6146      2.00000
     54      -9.2344      2.00000
     55      -9.1214      2.00000
     56      -9.0512      2.00000
     57      -8.6059      2.00000
     58      -8.5325      2.00000
     59      -8.4643      2.00000
     60      -8.0274      2.00000
     61      -7.9444      2.00000
     62      -7.8655      2.00000
     63      -7.6170      2.00000
     64      -7.4559      2.00000
     65      -7.3935      2.00000
     66      -7.1797      2.00000
     67      -6.9815      2.00000
     68      -6.9160      2.00000
     69      -6.1440      2.00000
     70      -6.0964      2.00000
     71      -6.0751      2.00000
     72      -5.8706      2.00000
     73      -5.7603      2.00000
     74      -5.5527      2.00000
     75      -5.3694      2.00000
     76      -5.3174      2.00000
     77      -5.3044      2.00000
     78      -5.2531      2.00000
     79      -5.2107      2.00000
     80      -5.1901      2.00000
     81      -5.1141      0.43640
     82      -4.8215      0.00000
     83      -4.5842      0.00000
     84      -4.4720      0.00000
     85      -4.2131      0.00000
     86      -3.9738      0.00000
     87      -3.7767      0.00000
     88      -3.3849      0.00000
     89      -3.2643      0.00000
     90      -3.0488      0.00000
     91      -2.8754      0.00000
     92      -2.6424      0.00000
     93      -2.4566      0.00000
     94      -2.3583      0.00000
     95      -2.1641      0.00000
     96      -2.0815      0.00000
     97      -2.0244      0.00000
     98      -1.8831      0.00000
     99      -1.8180      0.00000
    100      -1.7237      0.00000
    101      -1.5961      0.00000
    102      -1.5186      0.00000
    103      -1.3640      0.00000
    104      -1.3285      0.00000
    105      -1.2046      0.00000
    106      -1.0466      0.00000
    107      -0.9857      0.00000
    108      -0.9355      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 10.541  14.025   0.001  -0.002   0.000  -0.006   0.010   0.000
 14.025  18.660   0.002  -0.002   0.000  -0.008   0.013  -0.000
  0.001   0.002  -4.616   0.013   0.000   9.025  -0.020  -0.000
 -0.002  -0.002   0.013  -4.639  -0.000  -0.020   9.062   0.000
  0.000   0.000   0.000  -0.000  -4.611  -0.000   0.000   9.017
 -0.006  -0.008   9.025  -0.020  -0.000 -19.799   0.030   0.000
  0.010   0.013  -0.020   9.062   0.000   0.030 -19.855  -0.000
  0.000  -0.000  -0.000   0.000   9.017   0.000  -0.000 -19.787
 total augmentation occupancy for first ion, spin component:           1
  8.659  -3.902   0.499  -1.075   0.000   0.092  -0.201   0.000
 -3.902   1.880  -0.310   0.656   0.000  -0.055   0.122   0.000
  0.499  -0.310   1.410  -0.408   0.000   0.102  -0.064   0.000
 -1.075   0.656  -0.408   2.130   0.000  -0.064   0.219   0.000
  0.000   0.000   0.000   0.000   1.223   0.000   0.000   0.074
  0.092  -0.055   0.102  -0.064   0.000   0.009  -0.009   0.000
 -0.201   0.122  -0.064   0.219   0.000  -0.009   0.026   0.000
  0.000   0.000   0.000   0.000   0.074   0.000   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      2.5721: real time      2.5908
    FORLOC:  cpu time      0.2547: real time      0.2559
    FORNL :  cpu time      8.8411: real time      8.9130
    STRESS:  cpu time     45.6022: real time     46.0292
    FORCOR:  cpu time      1.1470: real time      1.1528
    FORHAR:  cpu time      0.5072: real time      0.5098
    MIXING:  cpu time      0.1245: real time      0.1252
    OFIELD:  cpu time      0.0001: real time      0.0002

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -2.86368

 E6    (eV) :    -2.1332
 E8    (eV) :    -0.7305
 % E8        : 25.51
    FORVDW:  cpu time      0.1611: real time      0.1621

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    47.36586    47.36586    47.36586
  Ewald  137605.58616138255.12111************     0.00000 -1817.25409    -0.00000
  Hartree140211.03523140274.73868************     0.00000  -545.62418    -0.00000
  E(xc)    -625.24170  -621.11159  -606.01384    -0.00000    -8.48802    -0.00000
  Local  ************************275377.79578    -0.00000  2157.26804    -0.00000
  n-local  -220.11618  -234.77436  -292.96051     0.06748    32.34166     0.01797
  augment     8.57548     8.61259     8.47570    -0.00000     0.05212     0.00000
  Kinetic  2795.82586  2717.30705  2396.16655    -0.28244   178.37669    -0.08976
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -3.73756    -3.52922    -2.85093     0.00000    -0.12087    -0.00000
  -------------------------------------------------------------------------------------
  Total      -0.28012     1.86043     6.88659     0.00000    -3.44864     0.00000
  in kB      -0.18651     1.23872     4.58527     0.00000    -2.29619     0.00000
  external pressure =        1.88 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     2406.30
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000 10.417847981  0.000000000     0.000000000  0.095989114  0.042844763
     0.000000000-25.654843372 57.476935742     0.000000000  0.000000000  0.017398283

  length of vectors
     4.018630062 10.417847981 62.942585987     0.248841019  0.105117000  0.017398283


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.172E-15 0.380E+02 -.890E+03   -.304E-14 -.401E+02 0.895E+03   0.492E-19 0.190E+01 -.328E+01   -.383E-14 -.559E-04 -.488E-03
   0.333E-15 0.567E+02 -.371E+03   0.173E-14 -.587E+02 0.376E+03   -.969E-20 0.214E+01 -.454E+01   -.652E-14 -.103E-04 -.709E-03
   0.415E-13 0.775E+02 -.755E+03   -.901E-15 -.789E+02 0.759E+03   0.193E-19 0.150E+01 -.331E+01   -.114E-13 -.923E-04 -.717E-03
   0.362E-13 0.569E+02 -.241E+03   0.168E-14 -.589E+02 0.246E+03   0.411E-20 0.214E+01 -.459E+01   -.148E-13 0.433E-05 -.717E-03
   0.132E-14 0.584E+02 0.138E+03   0.129E-14 -.604E+02 -.133E+03   0.602E-20 0.219E+01 -.467E+01   -.104E-14 0.703E-05 -.700E-03
   0.377E-13 0.537E+02 0.113E+02   0.322E-14 -.557E+02 -.636E+01   0.160E-19 0.213E+01 -.455E+01   -.880E-14 0.708E-06 -.702E-03
   -.394E-14 0.428E+02 0.390E+03   0.445E-14 -.448E+02 -.385E+03   0.574E-19 0.201E+01 -.412E+01   0.413E-14 -.130E-04 -.677E-03
   -.161E-14 0.537E+02 -.116E+03   0.673E-14 -.557E+02 0.121E+03   0.791E-20 0.216E+01 -.462E+01   -.516E-14 -.370E-05 -.701E-03
   0.396E-13 0.564E+02 0.257E+03   0.177E-14 -.585E+02 -.252E+03   -.474E-20 0.224E+01 -.478E+01   -.112E-13 -.460E-06 -.702E-03
   -.115E-15 0.786E+02 0.627E+03   0.251E-14 -.807E+02 -.620E+03   0.596E-18 0.181E+01 -.508E+01   0.936E-14 0.139E-03 -.606E-03
   -.132E-14 0.544E+02 -.611E+03   0.521E-14 -.565E+02 0.616E+03   -.112E-19 0.225E+01 -.487E+01   -.540E-15 0.579E-04 -.746E-03
   0.402E-13 0.495E+02 -.496E+03   0.710E-14 -.516E+02 0.501E+03   0.101E-20 0.220E+01 -.465E+01   -.136E-13 0.142E-05 -.682E-03
   0.400E-13 0.330E+02 0.709E+03   0.684E-15 -.358E+02 -.703E+03   -.758E-20 0.216E+01 -.495E+01   -.451E-14 0.755E-04 -.574E-03
   0.552E-13 0.629E+02 0.531E+03   0.701E-14 -.648E+02 -.525E+03   -.839E-19 0.188E+01 -.446E+01   -.480E-14 0.582E-04 -.612E-03
   -.559E-15 0.891E+02 -.102E+04   0.211E-14 -.909E+02 0.103E+04   0.724E-19 0.122E+01 -.287E+01   -.150E-13 -.401E-04 -.129E-03
   0.470E-13 0.246E+02 -.967E+03   0.979E-15 -.270E+02 0.972E+03   0.378E-19 0.202E+01 -.337E+01   -.215E-13 0.192E-03 -.373E-03
   0.592E-14 0.137E+02 0.994E+02   -.362E-15 -.160E+02 -.945E+02   0.389E-22 0.246E+01 -.543E+01   -.189E-14 0.878E-05 -.171E-03
   0.179E-15 0.985E+01 -.256E+03   -.103E-14 -.120E+02 0.261E+03   0.410E-20 0.244E+01 -.539E+01   0.467E-15 -.119E-04 -.841E-04
   0.718E-14 0.143E+02 -.921E+02   -.302E-15 -.165E+02 0.970E+02   -.669E-21 0.245E+01 -.543E+01   -.311E-14 0.905E-06 -.183E-03
   -.134E-15 0.139E+02 0.248E+01   0.331E-15 -.162E+02 0.249E+01   -.727E-21 0.246E+01 -.544E+01   -.187E-14 0.914E-06 -.174E-03
   0.678E-14 0.110E+02 0.152E+03   -.223E-15 -.133E+02 -.147E+03   -.162E-20 0.247E+01 -.549E+01   -.177E-14 0.152E-04 -.183E-03
   0.113E-13 0.856E+01 -.269E+03   0.530E-15 -.107E+02 0.274E+03   0.912E-20 0.245E+01 -.538E+01   -.184E-14 0.552E-04 -.414E-04
   -.503E-15 0.138E+02 -.125E+03   -.567E-15 -.160E+02 0.130E+03   0.220E-21 0.246E+01 -.543E+01   -.113E-14 -.509E-05 -.176E-03
   0.528E-14 0.131E+02 -.294E+02   -.148E-15 -.154E+02 0.344E+02   -.588E-21 0.246E+01 -.543E+01   -.217E-14 -.108E-05 -.174E-03
   0.955E-15 0.119E+02 0.649E+02   0.584E-15 -.141E+02 -.600E+02   0.642E-20 0.245E+01 -.542E+01   -.609E-15 -.123E-05 -.173E-03
   0.603E-16 0.141E+02 -.183E+03   0.756E-15 -.163E+02 0.188E+03   0.983E-22 0.245E+01 -.545E+01   -.629E-15 0.278E-04 -.200E-03
   0.561E-14 0.110E+02 -.155E+03   0.944E-15 -.133E+02 0.160E+03   -.181E-22 0.246E+01 -.543E+01   -.335E-14 0.509E-05 -.164E-03
   -.317E-15 0.131E+02 -.607E+02   0.101E-14 -.154E+02 0.657E+02   -.151E-20 0.246E+01 -.543E+01   -.134E-14 -.128E-06 -.176E-03
   0.230E-17 0.173E+02 0.127E+03   -.957E-15 -.197E+02 -.122E+03   -.132E-19 0.247E+01 -.546E+01   0.997E-15 0.224E-04 -.179E-03
   0.382E-15 0.271E+02 -.272E+03   0.783E-15 -.292E+02 0.277E+03   0.244E-19 0.241E+01 -.536E+01   -.790E-15 -.365E-04 0.614E-04
   0.548E-14 0.257E+02 -.228E+03   0.885E-15 -.278E+02 0.233E+03   -.367E-20 0.241E+01 -.538E+01   -.542E-15 -.406E-04 -.151E-03
   0.644E-14 0.138E+02 0.332E+02   0.714E-15 -.161E+02 -.282E+02   0.300E-21 0.246E+01 -.544E+01   -.320E-14 -.261E-06 -.173E-03
   0.162E-14 -.644E+02 -.657E+03   -.117E-13 0.804E+02 0.620E+03   -.105E-18 -.156E+02 0.365E+02   -.170E-13 -.565E-04 -.768E-03
   0.662E-13 -.434E+02 -.480E+03   0.127E-14 0.596E+02 0.444E+03   -.404E-19 -.160E+02 0.365E+02   -.344E-13 -.400E-04 -.946E-03
   0.765E-13 -.604E+02 -.167E+03   -.108E-13 0.765E+02 0.131E+03   -.165E-19 -.157E+02 0.362E+02   -.296E-13 -.426E-05 -.870E-03
   0.725E-13 -.586E+02 0.470E+03   -.108E-13 0.747E+02 -.506E+03   0.130E-19 -.157E+02 0.363E+02   -.263E-13 0.412E-05 -.872E-03
   0.715E-13 -.551E+02 0.151E+03   -.497E-14 0.711E+02 -.187E+03   -.188E-19 -.157E+02 0.361E+02   -.337E-13 0.327E-05 -.881E-03
   0.401E-15 -.550E+02 -.774E+01   0.716E-14 0.710E+02 -.281E+02   -.157E-19 -.157E+02 0.362E+02   -.270E-13 -.924E-06 -.887E-03
   0.235E-14 -.330E+02 -.889E+03   -.734E-14 0.492E+02 0.852E+03   0.408E-18 -.153E+02 0.352E+02   -.279E-13 0.121E-03 -.722E-03
   -.163E-14 -.592E+02 0.307E+03   -.129E-15 0.753E+02 -.343E+03   -.551E-20 -.158E+02 0.362E+02   -.190E-13 -.503E-05 -.874E-03
   0.669E-13 -.567E+02 0.768E+03   -.467E-15 0.728E+02 -.804E+03   0.406E-20 -.157E+02 0.358E+02   -.264E-13 -.882E-05 -.872E-03
   0.211E-14 -.491E+02 0.626E+03   -.885E-14 0.650E+02 -.661E+03   -.255E-20 -.156E+02 0.360E+02   -.603E-14 0.110E-04 -.869E-03
   0.749E-13 -.366E+02 0.112E+04   -.478E-15 0.525E+02 -.116E+04   0.297E-18 -.152E+02 0.379E+02   -.197E-13 0.769E-04 -.355E-03
   -.513E-14 -.888E+02 0.954E+03   -.580E-14 0.106E+03 -.991E+03   0.352E-18 -.167E+02 0.373E+02   -.470E-14 -.807E-04 -.723E-03
   0.778E-13 -.101E+03 0.127E+04   0.350E-14 0.120E+03 -.131E+04   -.202E-18 -.174E+02 0.389E+02   -.181E-13 -.247E-03 0.309E-03
   -.365E-14 -.219E+02 0.121E+04   0.106E-13 0.375E+02 -.125E+04   0.189E-17 -.147E+02 0.383E+02   -.416E-15 0.139E-03 -.449E-04
   -.820E-15 -.587E+02 -.316E+03   -.109E-13 0.747E+02 0.281E+03   -.204E-19 -.157E+02 0.360E+02   -.116E-13 0.329E-04 -.903E-03
   0.714E-13 -.848E+02 -.780E+03   -.108E-13 0.101E+03 0.744E+03   0.380E-18 -.151E+02 0.362E+02   -.458E-13 0.151E-03 -.667E-03
 -----------------------------------------------------------------------------------------------
   0.959E-12 0.191E+03 -.425E+03   -.149E-13 -.199E-12 -.182E-11   0.369E-17 -.181E+03 0.430E+03   -.480E-12 0.457E-03 -.231E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000    -15.84990     35.51000         0.000000     -0.411148      0.753714
      0.00000    -14.11917     31.63250         0.000000     -0.099499      0.281834
      2.00932    -12.81275     34.54063        -0.000000     -0.171119      0.538917
      2.00932    -11.08203     30.66313        -0.000000     -0.091302      0.272643
      0.00000    -12.38845     27.75500         0.000000     -0.084329      0.247942
      2.00932     -5.00775     28.72438         0.000000     -0.097500      0.287776
      0.00000     -6.31417     25.81625         0.000000     -0.220545      0.550669
      0.00000     -8.04489     29.69375         0.000000     -0.093951      0.278863
      2.00932     -9.35131     26.78563        -0.000000     -0.072452      0.222582
      0.00000    -10.65773     23.87750        -0.000000     -0.461179      1.100432
      0.00000     -9.77561     33.57125         0.000000     -0.072945      0.240472
      2.00932     -6.73847     32.60188        -0.000000     -0.094351      0.266707
      2.00932     -7.62058     22.90813         0.000000     -0.873299      1.837048
      2.00932     -3.27702     24.84688        -0.000000     -0.301515      0.773488
      0.00000    -11.50633     37.44875        -0.000000     -0.805951      1.994935
      2.00932     -8.46919     36.47938        -0.000000     -0.527625      0.778929
      2.00932     -3.72228     25.84444        -0.000000     -0.061788     -0.590357
      0.00000    -16.29516     36.50756         0.000000      0.077028     -0.589270
      2.00932    -11.52729     31.66069         0.000000      0.002900     -0.572783
      0.00000    -12.83371     28.75256         0.000000     -0.019709     -0.555290
      2.00932     -8.06585     23.90569         0.000000     -0.020019     -0.365642
      2.00932     -8.91445     37.47694        -0.000000      0.069707     -0.538353
      0.00000    -14.56443     32.63006        -0.000000     -0.009254     -0.576376
      2.00932     -5.45301     29.72194         0.000000     -0.014654     -0.561532
      0.00000     -6.75943     26.81381         0.000000      0.025976     -0.566178
      0.00000    -10.22087     34.56881         0.000000     -0.055374     -0.416100
      2.00932     -7.18373     33.59944         0.000000     -0.036101     -0.523281
      0.00000     -8.49015     30.69131         0.000000     -0.017245     -0.534425
      0.00000    -11.10299     24.87506         0.000000     -0.119594     -0.488880
      0.00000    -11.95160     38.44631         0.000000      0.057602     -0.622119
      2.00932    -13.25802     35.53819         0.000000      0.073214     -0.636781
      2.00932     -9.79657     27.78319         0.000000     -0.013414     -0.526211
      0.00000    -15.37712     34.45080        -0.000000      0.276627      0.093079
      2.00932    -12.33998     33.48143        -0.000000      0.042209      0.314244
      2.00932     -6.26569     31.54268         0.000000      0.115124      0.277232
      2.00932     -4.53497     27.66518        -0.000000      0.118769      0.288882
      2.00932    -10.60926     29.60393        -0.000000      0.101407      0.276348
      0.00000    -13.64640     30.57330         0.000000      0.111236      0.280799
      0.00000    -11.03356     36.38955        -0.000000      0.690847     -1.124344
      0.00000     -7.57211     28.63455         0.000000      0.092032      0.283478
      2.00932     -8.87853     25.72643         0.000000      0.084361      0.233081
      0.00000    -11.91568     26.69580         0.000000      0.133562      0.269680
      2.00932     -2.80425     23.78767         0.000000      0.488288     -0.453944
      0.00000     -5.84139     24.75705         0.000000      0.230712     -0.194259
      2.00932     -7.14781     21.84892         0.000000      0.903301     -1.689201
      0.00000    -10.18495     22.81830         0.000000      0.650539     -0.860404
      0.00000     -9.30284     32.51205         0.000000      0.110611      0.253664
      2.00932     -7.99642     35.42018        -0.000000      0.389809     -0.011709
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     10.538461      4.703869


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -316.40772049 eV

  energy  without entropy=     -316.39674716  energy(sigma->0) =     -316.40223382
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.0233: real time      1.0284


--------------------------------------------------------------------------------------------------------


 writing wavefunctions
     LOOP+:  cpu time   5665.8120: real time   5712.2650
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   446268. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      92112. kBytes
   fftplans  :      65879. kBytes
   grid      :     114432. kBytes
   one-center:         36. kBytes
   wavefun   :     143809. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     5723.597
                            User time (sec):     5594.312
                          System time (sec):      129.284
                         Elapsed time (sec):     5770.949
  
                   Maximum memory used (kb):      950768.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      1680199
                          Major page faults:          100
                 Voluntary context switches:         1305
