 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.22  16:46:27
 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 = 0.03
   PREC = Accurate
   ISMEAR = -5
   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  0.740-  18 1.09  39 1.16
   2  0.000  0.000  0.623-  23 1.09  47 1.16
   3  0.500  0.500  0.653-  31 1.09  34 1.16
   4  0.500  0.500  0.536-  19 1.09  37 1.16
   5  0.000  0.000  0.507-  20 1.09  40 1.16
   6  0.500  0.500  0.478-  24 1.09  36 1.16
   7  0.000  0.000  0.449-  25 1.09  42 1.16
   8  0.000  0.000  0.565-  28 1.09  38 1.16
   9  0.500  0.500  0.420-  32 1.09  41 1.16
  10  0.000  0.000  0.391-  29 1.09  44 1.16
  11  0.000  0.000  0.682-  26 1.09  33 1.16
  12  0.500  0.500  0.594-  27 1.09  35 1.16
  13  0.500  0.500  0.303-  21 1.09  45 1.16
  14  0.500  0.500  0.362-  17 1.09  43 1.16
  15  0.000  0.000  0.332-  30 1.09  46 1.16
  16  0.500  0.500  0.711-  22 1.09  48 1.16
  17  0.500  0.500  0.377-  14 1.09
  18  0.000  0.000  0.755-   1 1.09
  19  0.500  0.500  0.551-   4 1.09
  20  0.000  0.000  0.522-   5 1.09
  21  0.500  0.500  0.318-  13 1.09
  22  0.500  0.500  0.726-  16 1.09
  23  0.000  0.000  0.638-   2 1.09
  24  0.500  0.500  0.493-   6 1.09
  25  0.000  0.000  0.464-   7 1.09
  26  0.000  0.000  0.697-  11 1.09
  27  0.500  0.500  0.609-  12 1.09
  28  0.000  0.000  0.580-   8 1.09
  29  0.000  0.000  0.406-  10 1.09
  30  0.000  0.000  0.347-  15 1.09
  31  0.500  0.500  0.668-   3 1.09
  32  0.500  0.500  0.435-   9 1.09
  33  0.000  0.000  0.666-  11 1.16
  34  0.500  0.500  0.637-   3 1.16
  35  0.500  0.500  0.578-  12 1.16
  36  0.500  0.500  0.462-   6 1.16
  37  0.500  0.500  0.520-   4 1.16
  38  0.000  0.000  0.549-   8 1.16
  39  0.000  0.000  0.724-   1 1.16
  40  0.000  0.000  0.491-   5 1.16
  41  0.500  0.500  0.404-   9 1.16
  42  0.000  0.000  0.433-   7 1.16
  43  0.500  0.500  0.346-  14 1.16
  44  0.000  0.000  0.375-  10 1.16
  45  0.500  0.500  0.287-  13 1.16
  46  0.000  0.000  0.317-  15 1.16
  47  0.000  0.000  0.608-   2 1.16
  48  0.500  0.500  0.695-  16 1.16
 
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     4.0186300621
 B/A-ratio  =     1.1836383181
 C/A-ratio  =    18.1502383891
  
  Lattice vectors:
  
 A1 = (   4.0186300621,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   4.7566045276,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  72.9390936244)


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 orthorhombic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_2v.


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 orthorhombic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_2v.


 Subroutine INISYM returns: Found  4 space group operations
 (whereof  4 operations are pure point group operations),
 and found     1 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :    1394.2333

  direct lattice vectors                    reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
     0.000000000  0.000000000 72.939093624     0.000000000  0.000000000  0.013710069

  length of vectors
     4.018630062  4.756604528 72.939093624     0.248841019  0.210234001  0.013710069

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.000000000  0.739929461
     0.000000000  0.000000000  0.623497440
     0.500000000  0.500000000  0.652605446
     0.500000000  0.500000000  0.536173425
     0.000000000  0.000000000  0.507065420
     0.500000000  0.500000000  0.477957415
     0.000000000  0.000000000  0.448849409
     0.000000000  0.000000000  0.565281430
     0.500000000  0.500000000  0.419741404
     0.000000000  0.000000000  0.390633399
     0.000000000  0.000000000  0.681713451
     0.500000000  0.500000000  0.594389435
     0.500000000  0.500000000  0.303309383
     0.500000000  0.500000000  0.361525394
     0.000000000  0.000000000  0.332417389
     0.500000000  0.500000000  0.710821456
     0.500000000  0.500000000  0.376502560
     0.000000000  0.000000000  0.754906627
     0.500000000  0.500000000  0.551150591
     0.000000000  0.000000000  0.522042585
     0.500000000  0.500000000  0.318286549
     0.500000000  0.500000000  0.725798622
     0.000000000  0.000000000  0.638474606
     0.500000000  0.500000000  0.492934580
     0.000000000  0.000000000  0.463826575
     0.000000000  0.000000000  0.696690617
     0.500000000  0.500000000  0.609366601
     0.000000000  0.000000000  0.580258596
     0.000000000  0.000000000  0.405610565
     0.000000000  0.000000000  0.347394554
     0.500000000  0.500000000  0.667582611
     0.500000000  0.500000000  0.434718570
     0.000000000  0.000000000  0.665810830
     0.500000000  0.500000000  0.636702825
     0.500000000  0.500000000  0.578486815
     0.500000000  0.500000000  0.462054794
     0.500000000  0.500000000  0.520270804
     0.000000000  0.000000000  0.549378809
     0.000000000  0.000000000  0.724026841
     0.000000000  0.000000000  0.491162799
     0.500000000  0.500000000  0.403838783
     0.000000000  0.000000000  0.432946789
     0.500000000  0.500000000  0.345622773
     0.000000000  0.000000000  0.374730778
     0.500000000  0.500000000  0.287406763
     0.000000000  0.000000000  0.316514768
     0.000000000  0.000000000  0.607594820
     0.500000000  0.500000000  0.694918835

  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  0.042046800  0.000000000     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.013710069     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.049768204  0.042046800  0.013710069

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

 TETIRR: Found     61 inequivalent tetrahedra from      150
 
 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  0.042047  0.000000      2.000000
  0.049768  0.042047  0.000000      4.000000
  0.099536  0.042047  0.000000      4.000000
  0.000000  0.084094  0.000000      2.000000
  0.049768  0.084094  0.000000      4.000000
  0.099536  0.084094  0.000000      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=  12399
   dimension x,y,z NGX =    40 NGY =   48 NGZ =  720
   dimension x,y,z NGXF=    80 NGYF=   96 NGZF= 1440
   support grid    NGXF=    80 NGYF=   96 NGZF= 1440
   ions per type =              16  16  16
   NGX,Y,Z   is equivalent  to a cutoff of  16.55, 16.78, 16.41 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.10, 33.55, 32.82 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 11.64178.42*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 =    -5;   SIGMA  =   0.03  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.               =      29.05       196.02
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.795554  1.503379  8.611212  0.632906
  Thomas-Fermi vector in A             =   1.901905
 
 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)
 Fermi weights with tetrahedron method with Bloechl corrections


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


  energy-cutoff  :      900.00
  volume of cell :     1394.23
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
     0.000000000  0.000000000 72.939093624     0.000000000  0.000000000  0.013710069

  length of vectors
     4.018630062  4.756604528 72.939093624     0.248841019  0.210234001  0.013710069


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     1394.23
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
     0.000000000  0.000000000 72.939093624     0.000000000  0.000000000  0.013710069

  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  0.04204680  0.00000000       0.080
   0.04976820  0.04204680  0.00000000       0.160
   0.09953641  0.04204680  0.00000000       0.160
   0.00000000  0.08409360  0.00000000       0.080
   0.04976820  0.08409360  0.00000000       0.160
   0.09953641  0.08409360  0.00000000       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  0.73992946
   0.00000000  0.00000000  0.62349744
   0.50000000  0.50000000  0.65260545
   0.50000000  0.50000000  0.53617342
   0.00000000  0.00000000  0.50706542
   0.50000000  0.50000000  0.47795741
   0.00000000  0.00000000  0.44884941
   0.00000000  0.00000000  0.56528143
   0.50000000  0.50000000  0.41974140
   0.00000000  0.00000000  0.39063340
   0.00000000  0.00000000  0.68171345
   0.50000000  0.50000000  0.59438944
   0.50000000  0.50000000  0.30330938
   0.50000000  0.50000000  0.36152539
   0.00000000  0.00000000  0.33241739
   0.50000000  0.50000000  0.71082146
   0.50000000  0.50000000  0.37650256
   0.00000000  0.00000000  0.75490663
   0.50000000  0.50000000  0.55115059
   0.00000000  0.00000000  0.52204259
   0.50000000  0.50000000  0.31828655
   0.50000000  0.50000000  0.72579862
   0.00000000  0.00000000  0.63847461
   0.50000000  0.50000000  0.49293458
   0.00000000  0.00000000  0.46382658
   0.00000000  0.00000000  0.69669062
   0.50000000  0.50000000  0.60936660
   0.00000000  0.00000000  0.58025860
   0.00000000  0.00000000  0.40561056
   0.00000000  0.00000000  0.34739455
   0.50000000  0.50000000  0.66758261
   0.50000000  0.50000000  0.43471857
   0.00000000  0.00000000  0.66581083
   0.50000000  0.50000000  0.63670282
   0.50000000  0.50000000  0.57848681
   0.50000000  0.50000000  0.46205479
   0.50000000  0.50000000  0.52027080
   0.00000000  0.00000000  0.54937881
   0.00000000  0.00000000  0.72402684
   0.00000000  0.00000000  0.49116280
   0.50000000  0.50000000  0.40383878
   0.00000000  0.00000000  0.43294679
   0.50000000  0.50000000  0.34562277
   0.00000000  0.00000000  0.37473078
   0.50000000  0.50000000  0.28740676
   0.00000000  0.00000000  0.31651477
   0.00000000  0.00000000  0.60759482
   0.50000000  0.50000000  0.69491884
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000 53.96978425
   0.00000000  0.00000000 45.47733818
   2.00931503  2.37830226 47.60044970
   2.00931503  2.37830226 39.10800364
   0.00000000  0.00000000 36.98489212
   2.00931503  2.37830226 34.86178061
   0.00000000  0.00000000 32.73866909
   0.00000000  0.00000000 41.23111515
   2.00931503  2.37830226 30.61555758
   0.00000000  0.00000000 28.49244606
   0.00000000  0.00000000 49.72356122
   2.00931503  2.37830226 43.35422667
   2.00931503  2.37830226 22.12311152
   2.00931503  2.37830226 26.36933455
   0.00000000  0.00000000 24.24622303
   2.00931503  2.37830226 51.84667273
   2.00931503  2.37830226 27.46175544
   0.00000000  0.00000000 55.06220514
   2.00931503  2.37830226 40.20042453
   0.00000000  0.00000000 38.07731302
   2.00931503  2.37830226 23.21553241
   2.00931503  2.37830226 52.93909362
   0.00000000  0.00000000 46.56975908
   2.00931503  2.37830226 35.95420150
   0.00000000  0.00000000 33.83108999
   0.00000000  0.00000000 50.81598211
   2.00931503  2.37830226 44.44664756
   0.00000000  0.00000000 42.32353605
   0.00000000  0.00000000 29.58486696
   0.00000000  0.00000000 25.33864392
   2.00931503  2.37830226 48.69287059
   2.00931503  2.37830226 31.70797847
   0.00000000  0.00000000 48.56363848
   2.00931503  2.37830226 46.44052696
   2.00931503  2.37830226 42.19430393
   2.00931503  2.37830226 33.70185787
   2.00931503  2.37830226 37.94808090
   0.00000000  0.00000000 40.07119241
   0.00000000  0.00000000 52.80986151
   0.00000000  0.00000000 35.82496938
   2.00931503  2.37830226 29.45563484
   0.00000000  0.00000000 31.57874635
   2.00931503  2.37830226 25.20941181
   0.00000000  0.00000000 27.33252332
   2.00931503  2.37830226 20.96318878
   0.00000000  0.00000000 23.08630029
   0.00000000  0.00000000 44.31741544
   2.00931503  2.37830226 50.68674999
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   85549
 k-point   2 :   0.2000 0.0000 0.0000  plane waves:   85500
 k-point   3 :   0.4000 0.0000 0.0000  plane waves:   85652
 k-point   4 :   0.0000 0.2000 0.0000  plane waves:   85403
 k-point   5 :   0.2000 0.2000 0.0000  plane waves:   85472
 k-point   6 :   0.4000 0.2000 0.0000  plane waves:   85586
 k-point   7 :   0.0000 0.4000 0.0000  plane waves:   85396
 k-point   8 :   0.2000 0.4000 0.0000  plane waves:   85348
 k-point   9 :   0.4000 0.4000 0.0000  plane waves:   85450

 maximum and minimum number of plane-waves per node :     21443    21295

 maximum number of plane-waves:     85652
 maximum index in each direction: 
   IXMAX=    9   IYMAX=   11   IZMAX=  178
   IXMIN=  -10   IYMIN=  -12   IZMIN= -178


 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   258863. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      53504. kBytes
   fftplans  :      33540. kBytes
   grid      :      58114. kBytes
   one-center:         36. kBytes
   wavefun   :      83669. kBytes
 
     INWAV:  cpu time      4.2643: real time      4.3075
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 23   NGZ =357
  (NGX  = 80   NGY  = 96   NGZ  =***)
  gives a total of 156009 points

 initial charge density was supplied:
 number of electron     160.0000006 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          858 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.159
 Maximum number of real-space cells 7x 6x 1
 Maximum number of reciprocal cells 1x 1x15

    FEWALD:  cpu time      0.0026: real time      0.0026


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




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


    POTLOK:  cpu time      0.5075: real time      0.5116
    SETDIJ:  cpu time      0.0039: real time      0.0042
     EDDAV:  cpu time     19.6602: real time     19.8174
 BZINTS: Fermi energy:   -4.059909;  160.000000 electrons
         Band energy:-0.187822E+04;  BLOECHL correction:   -0.008837
       DOS:  cpu time      0.0113: real time      0.0114
    CHARGE:  cpu time      1.2100: real time      1.2194
    MIXING:  cpu time      0.0175: real time      0.0176
    --------------------------------------------
      LOOP:  cpu time     21.4105: real time     21.5817

 eigenvalue-minimisations  :  2012
 total energy-change (2. order) :-0.3163628E+03  (-0.8864455E-06)
 number of electron     160.0000006 magnetization 
 augmentation part        4.7016950 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.997167 electrons x Angstroem
 Tr[quadrupol]      -757.163024

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.064525 eV
 added-field ion interaction         22.905668 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38580E-01    rms(broyden)= 0.38579E-01
  rms(prec ) = 0.53295E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.58960825
  Ewald energy   TEWEN  =    206237.92948868
  -Hartree energ DENC   =   -212104.33779431
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.86749426
  PAW double counting   =     14410.56163544   -14443.79052307
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1878.22296334
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.36280317 eV

  energy without entropy =     -316.36280317  energy(sigma->0) =     -316.36280317


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




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


    POTLOK:  cpu time      0.4863: real time      0.4900
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     23.7856: real time     23.9850
 BZINTS: Fermi energy:   -3.803959;  160.000000 electrons
         Band energy:-0.187758E+04;  BLOECHL correction:   -0.004169
       DOS:  cpu time      0.0120: real time      0.0122
    CHARGE:  cpu time      1.2140: real time      1.2229
    MIXING:  cpu time      0.0165: real time      0.0166
    --------------------------------------------
      LOOP:  cpu time     25.5178: real time     25.7300

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) :-0.5570915E+00  (-0.2994784E-02)
 number of electron     160.0000006 magnetization 
 augmentation part        4.6246362 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.030292 electrons x Angstroem
 Tr[quadrupol]      -757.287923

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.068883 eV
 added-field ion interaction         23.666570 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63516E+00    rms(broyden)= 0.63516E+00
  rms(prec ) = 0.85247E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0530
  0.0530

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       105.34615197
  Ewald energy   TEWEN  =    206237.92948868
  -Hartree energ DENC   =   -212106.36846282
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.94491396
  PAW double counting   =     14415.07013821   -14448.30585705
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1877.57651853
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.91989467 eV

  energy without entropy =     -316.91989467  energy(sigma->0) =     -316.91989467


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




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


    POTLOK:  cpu time      0.4877: real time      0.4906
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     24.0212: real time     24.2451
 BZINTS: Fermi energy:   -4.039576;  160.000000 electrons
         Band energy:-0.187758E+04;  BLOECHL correction:   -0.008538
       DOS:  cpu time      0.0117: real time      0.0119
    CHARGE:  cpu time      1.2110: real time      1.2196
    MIXING:  cpu time      0.0172: real time      0.0173
    --------------------------------------------
      LOOP:  cpu time     25.7521: real time     25.9879

 eigenvalue-minimisations  :  2628
 total energy-change (2. order) : 0.5518059E+00  (-0.2284889E-01)
 number of electron     160.0000006 magnetization 
 augmentation part        4.6773584 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.001272 electrons x Angstroem
 Tr[quadrupol]      -757.201323

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.065058 eV
 added-field ion interaction         22.999964 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13469E+00    rms(broyden)= 0.13468E+00
  rms(prec ) = 0.18287E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0350
  0.0439  0.0260

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.68337223
  Ewald energy   TEWEN  =    206237.92948868
  -Hartree energ DENC   =   -212105.09656544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.88466045
  PAW double counting   =     14411.60125621   -14444.83277800
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1877.57777378
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.36808873 eV

  energy without entropy =     -316.36808873  energy(sigma->0) =     -316.36808873


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




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


    POTLOK:  cpu time      0.4877: real time      0.4910
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     21.3577: real time     21.5396
 BZINTS: Fermi energy:   -4.042805;  160.000000 electrons
         Band energy:-0.187764E+04;  BLOECHL correction:   -0.008549
       DOS:  cpu time      0.0114: real time      0.0114
    CHARGE:  cpu time      1.2061: real time      1.2149
    MIXING:  cpu time      0.0171: real time      0.0172
    --------------------------------------------
      LOOP:  cpu time     23.0836: real time     23.2776

 eigenvalue-minimisations  :  2200
 total energy-change (2. order) : 0.2058563E-02  (-0.2241063E-03)
 number of electron     160.0000006 magnetization 
 augmentation part        4.6880975 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.000325 electrons x Angstroem
 Tr[quadrupol]      -757.196751

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.064935 eV
 added-field ion interaction         22.978213 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39493E-01    rms(broyden)= 0.39490E-01
  rms(prec ) = 0.56564E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2065
  0.4984  0.0605  0.0605

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.66174394
  Ewald energy   TEWEN  =    206237.92948868
  -Hartree energ DENC   =   -212105.01045953
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.88237374
  PAW double counting   =     14411.44456438   -14444.67577375
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1877.63821854
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.36603017 eV

  energy without entropy =     -316.36603017  energy(sigma->0) =     -316.36603017


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




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


    POTLOK:  cpu time      0.4880: real time      0.4919
    SETDIJ:  cpu time      0.0032: real time      0.0033
     EDDAV:  cpu time     21.6190: real time     21.7925
 BZINTS: Fermi energy:   -4.055907;  160.000000 electrons
         Band energy:-0.187802E+04;  BLOECHL correction:   -0.008677
       DOS:  cpu time      0.0114: real time      0.0115
    CHARGE:  cpu time      1.2036: real time      1.2134
    MIXING:  cpu time      0.0170: real time      0.0171
    --------------------------------------------
      LOOP:  cpu time     23.3422: real time     23.5296

 eigenvalue-minimisations  :  2232
 total energy-change (2. order) : 0.2987051E-02  (-0.4596577E-04)
 number of electron     160.0000006 magnetization 
 augmentation part        4.6901097 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.998205 electrons x Angstroem
 Tr[quadrupol]      -757.177740

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.064660 eV
 added-field ion interaction         22.929520 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38052E-01    rms(broyden)= 0.38052E-01
  rms(prec ) = 0.50449E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2460
  0.4320  0.4320  0.0599  0.0599

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.61332532
  Ewald energy   TEWEN  =    206237.92948868
  -Hartree energ DENC   =   -212104.56411016
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.86979625
  PAW double counting   =     14410.73460207   -14443.96370244
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1878.02269375
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.36304312 eV

  energy without entropy =     -316.36304312  energy(sigma->0) =     -316.36304312


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




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


    POTLOK:  cpu time      0.4878: real time      0.4911
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     20.9698: real time     21.1427
 BZINTS: Fermi energy:   -4.058842;  160.000000 electrons
         Band energy:-0.187809E+04;  BLOECHL correction:   -0.007360
       DOS:  cpu time      0.0109: real time      0.0110
    CHARGE:  cpu time      1.2041: real time      1.2153
    MIXING:  cpu time      0.0190: real time      0.0191
    --------------------------------------------
      LOOP:  cpu time     22.6950: real time     22.8825

 eigenvalue-minimisations  :  2192
 total energy-change (2. order) : 0.1663552E-02  (-0.2759486E-03)
 number of electron     160.0000006 magnetization 
 augmentation part        4.7016777 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.997271 electrons x Angstroem
 Tr[quadrupol]      -757.172306

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.064539 eV
 added-field ion interaction         22.908062 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36433E-01    rms(broyden)= 0.36432E-01
  rms(prec ) = 0.52173E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2548
  0.5100  0.3222  0.3222  0.0598  0.0598

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.59198892
  Ewald energy   TEWEN  =    206237.92948868
  -Hartree energ DENC   =   -212104.47548297
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.86736914
  PAW double counting   =     14410.52658803   -14443.75550282
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1878.08607946
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.36137957 eV

  energy without entropy =     -316.36137957  energy(sigma->0) =     -316.36137957


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




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


    POTLOK:  cpu time      0.4873: real time      0.4925
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     21.7805: real time     21.9655
 BZINTS: Fermi energy:   -4.053658;  160.000000 electrons
         Band energy:-0.187785E+04;  BLOECHL correction:   -0.008901
       DOS:  cpu time      0.0114: real time      0.0115
    CHARGE:  cpu time      1.1957: real time      1.2058
    MIXING:  cpu time      0.0207: real time      0.0209
    --------------------------------------------
      LOOP:  cpu time     23.4991: real time     23.6996

 eigenvalue-minimisations  :  2232
 total energy-change (2. order) :-0.1851934E-02  (-0.7140533E-05)
 number of electron     160.0000006 magnetization 
 augmentation part        4.6900762 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.998497 electrons x Angstroem
 Tr[quadrupol]      -757.186372

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.064698 eV
 added-field ion interaction         22.936221 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28238E-01    rms(broyden)= 0.28238E-01
  rms(prec ) = 0.37513E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2997
  0.5492  0.5492  0.2900  0.2900  0.0598  0.0598

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.61998912
  Ewald energy   TEWEN  =    206237.92948868
  -Hartree energ DENC   =   -212104.74998955
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.87403246
  PAW double counting   =     14410.89518070   -14444.12485083
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1877.84733300
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.36323150 eV

  energy without entropy =     -316.36323150  energy(sigma->0) =     -316.36323150


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




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


    POTLOK:  cpu time      0.4885: real time      0.4923
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     19.9219: real time     20.0868
 BZINTS: Fermi energy:   -4.054469;  160.000000 electrons
         Band energy:-0.187786E+04;  BLOECHL correction:   -0.008727
       DOS:  cpu time      0.0113: real time      0.0114
    CHARGE:  cpu time      1.2056: real time      1.2151
    MIXING:  cpu time      0.0191: real time      0.0192
    --------------------------------------------
      LOOP:  cpu time     21.6496: real time     21.8281

 eigenvalue-minimisations  :  1996
 total energy-change (2. order) : 0.2359423E-03  (-0.1706004E-05)
 number of electron     160.0000006 magnetization 
 augmentation part        4.6902878 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.998345 electrons x Angstroem
 Tr[quadrupol]      -757.185964

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.064678 eV
 added-field ion interaction         22.932726 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28338E-01    rms(broyden)= 0.28338E-01
  rms(prec ) = 0.36720E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2766
  0.5343  0.5343  0.3130  0.3130  0.0598  0.0598  0.1220

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.61651373
  Ewald energy   TEWEN  =    206237.92948868
  -Hartree energ DENC   =   -212104.73684646
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.87319757
  PAW double counting   =     14410.86784884   -14444.09750081
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1877.85594803
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.36299556 eV

  energy without entropy =     -316.36299556  energy(sigma->0) =     -316.36299556


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




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


    POTLOK:  cpu time      0.4898: real time      0.4926
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     19.6233: real time     19.7826
 BZINTS: Fermi energy:   -4.055028;  160.000000 electrons
         Band energy:-0.187790E+04;  BLOECHL correction:   -0.008764
       DOS:  cpu time      0.0103: real time      0.0103
    CHARGE:  cpu time      1.1988: real time      1.2088
    MIXING:  cpu time      0.0179: real time      0.0180
    --------------------------------------------
      LOOP:  cpu time     21.3433: real time     21.5158

 eigenvalue-minimisations  :  1956
 total energy-change (2. order) : 0.1062229E-03  (-0.1251385E-05)
 number of electron     160.0000006 magnetization 
 augmentation part        4.6902663 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.998231 electrons x Angstroem
 Tr[quadrupol]      -757.183818

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.064663 eV
 added-field ion interaction         22.930106 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26947E-01    rms(broyden)= 0.26947E-01
  rms(prec ) = 0.35435E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3608
  0.6756  0.6756  0.4287  0.4287  0.0598  0.0598  0.2790  0.2790

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.61390861
  Ewald energy   TEWEN  =    206237.92948868
  -Hartree energ DENC   =   -212104.68820513
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.87282132
  PAW double counting   =     14410.79151352   -14444.02081642
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1877.90185083
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.36288933 eV

  energy without entropy =     -316.36288933  energy(sigma->0) =     -316.36288933


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




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


    POTLOK:  cpu time      0.4864: real time      0.4910
    SETDIJ:  cpu time      0.0034: real time      0.0035
     EDDAV:  cpu time     20.0135: real time     20.2026
 BZINTS: Fermi energy:   -4.056556;  160.000000 electrons
         Band energy:-0.187801E+04;  BLOECHL correction:   -0.008801
       DOS:  cpu time      0.0115: real time      0.0115
    CHARGE:  cpu time      1.1993: real time      1.2104
    MIXING:  cpu time      0.0188: real time      0.0189
    --------------------------------------------
      LOOP:  cpu time     21.7330: real time     21.9379

 eigenvalue-minimisations  :  2004
 total energy-change (2. order) : 0.1231513E-03  (-0.3128738E-05)
 number of electron     160.0000006 magnetization 
 augmentation part        4.6900664 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.998073 electrons x Angstroem
 Tr[quadrupol]      -757.179330

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.064643 eV
 added-field ion interaction         22.926482 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34783E-01    rms(broyden)= 0.34783E-01
  rms(prec ) = 0.47465E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4158
  0.7996  0.7996  0.5239  0.5239  0.0598  0.0598  0.3153  0.3153  0.3449

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.61030512
  Ewald energy   TEWEN  =    206237.92948868
  -Hartree energ DENC   =   -212104.58076448
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.87175200
  PAW double counting   =     14410.65498520   -14443.88363556
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1878.00514806
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.36276618 eV

  energy without entropy =     -316.36276618  energy(sigma->0) =     -316.36276618


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




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


    POTLOK:  cpu time      0.4874: real time      0.4923
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     18.7537: real time     18.9235
 BZINTS: Fermi energy:   -4.056212;  160.000000 electrons
         Band energy:-0.187795E+04;  BLOECHL correction:   -0.008918
       DOS:  cpu time      0.0116: real time      0.0116
    CHARGE:  cpu time      1.1991: real time      1.2087
    MIXING:  cpu time      0.0194: real time      0.0197
    --------------------------------------------
      LOOP:  cpu time     20.4744: real time     20.6592

 eigenvalue-minimisations  :  1848
 total energy-change (2. order) :-0.3224392E-05  (-0.5441750E-06)
 number of electron     160.0000006 magnetization 
 augmentation part        4.6903310 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.998117 electrons x Angstroem
 Tr[quadrupol]      -757.182308

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.064648 eV
 added-field ion interaction         22.927488 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24430E-01    rms(broyden)= 0.24430E-01
  rms(prec ) = 0.33300E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5130
  1.1497  1.1497  0.5942  0.5942  0.6074  0.0598  0.0598  0.3252  0.3252  0.2649

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.61130528
  Ewald energy   TEWEN  =    206237.92948868
  -Hartree energ DENC   =   -212104.63421575
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.87210958
  PAW double counting   =     14410.70069750   -14443.92957905
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1877.95282657
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.36276941 eV

  energy without entropy =     -316.36276941  energy(sigma->0) =     -316.36276941


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




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


    POTLOK:  cpu time      0.4877: real time      0.4916
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     18.6548: real time     18.8109
 BZINTS: Fermi energy:   -4.057145;  160.000000 electrons
         Band energy:-0.187800E+04;  BLOECHL correction:   -0.008999
       DOS:  cpu time      0.0116: real time      0.0117
    CHARGE:  cpu time      1.2000: real time      1.2104
    MIXING:  cpu time      0.0185: real time      0.0186
    --------------------------------------------
      LOOP:  cpu time     20.3760: real time     20.5465

 eigenvalue-minimisations  :  1828
 total energy-change (2. order) : 0.5157648E-04  (-0.4870257E-06)
 number of electron     160.0000006 magnetization 
 augmentation part        4.6904863 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.998016 electrons x Angstroem
 Tr[quadrupol]      -757.180805

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.064635 eV
 added-field ion interaction         22.925182 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23133E-01    rms(broyden)= 0.23133E-01
  rms(prec ) = 0.31897E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5770
  1.4015  1.4015  0.6306  0.6306  0.5906  0.5906  0.0598  0.0598  0.3375  0.3375
  0.3066

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.60901174
  Ewald energy   TEWEN  =    206237.92948868
  -Hartree energ DENC   =   -212104.58245906
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.87119283
  PAW double counting   =     14410.64945037   -14443.87819919
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1878.00145413
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.36271783 eV

  energy without entropy =     -316.36271783  energy(sigma->0) =     -316.36271783


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




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


    POTLOK:  cpu time      0.4875: real time      0.4907
    SETDIJ:  cpu time      0.0032: real time      0.0032
     EDDAV:  cpu time     20.2599: real time     20.4384
 BZINTS: Fermi energy:   -4.058074;  160.000000 electrons
         Band energy:-0.187806E+04;  BLOECHL correction:   -0.009001
       DOS:  cpu time      0.0118: real time      0.0119
    CHARGE:  cpu time      1.1977: real time      1.2071
    MIXING:  cpu time      0.0222: real time      0.0223
    --------------------------------------------
      LOOP:  cpu time     21.9823: real time     22.1735

 eigenvalue-minimisations  :  2016
 total energy-change (2. order) : 0.7543190E-04  (-0.5371065E-04)
 number of electron     160.0000006 magnetization 
 augmentation part        4.7012274 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.997836 electrons x Angstroem
 Tr[quadrupol]      -757.178054

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.064612 eV
 added-field ion interaction         22.921026 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37101E-01    rms(broyden)= 0.37100E-01
  rms(prec ) = 0.50563E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5378
  1.3866  1.1062  1.1062  0.5776  0.5776  0.0598  0.0598  0.3385  0.3385  0.3724
  0.2843  0.2457

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.60487959
  Ewald energy   TEWEN  =    206237.92948868
  -Hartree energ DENC   =   -212104.51802719
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.87031979
  PAW double counting   =     14410.58619125   -14443.81479406
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1878.06095138
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.36264240 eV

  energy without entropy =     -316.36264240  energy(sigma->0) =     -316.36264240


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




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


    POTLOK:  cpu time      0.4879: real time      0.4910
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     18.9051: real time     19.0798
 BZINTS: Fermi energy:   -4.056229;  160.000000 electrons
         Band energy:-0.187799E+04;  BLOECHL correction:   -0.008989
       DOS:  cpu time      0.0114: real time      0.0115
    CHARGE:  cpu time      1.2016: real time      1.2134
    MIXING:  cpu time      0.0200: real time      0.0201
    --------------------------------------------
      LOOP:  cpu time     20.6294: real time     20.8192

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) :-0.3222063E-03  (-0.1459705E-05)
 number of electron     160.0000006 magnetization 
 augmentation part        4.6900588 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.998188 electrons x Angstroem
 Tr[quadrupol]      -757.182150

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.064657 eV
 added-field ion interaction         22.929111 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34571E-01    rms(broyden)= 0.34570E-01
  rms(prec ) = 0.47708E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5352
  1.4291  1.1199  1.1199  0.6025  0.6025  0.0598  0.0598  0.3552  0.3552  0.3089
  0.3089  0.3180  0.3180

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.61291927
  Ewald energy   TEWEN  =    206237.92948868
  -Hartree energ DENC   =   -212104.59949357
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.87132864
  PAW double counting   =     14410.67892306   -14443.90779244
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1877.98858916
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.36296461 eV

  energy without entropy =     -316.36296461  energy(sigma->0) =     -316.36296461


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




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


    POTLOK:  cpu time      0.4901: real time      0.4937
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     17.9132: real time     18.0822
 BZINTS: Fermi energy:   -4.057303;  160.000000 electrons
         Band energy:-0.187799E+04;  BLOECHL correction:   -0.008962
       DOS:  cpu time      0.0111: real time      0.0111
    CHARGE:  cpu time      1.2003: real time      1.2091
    MIXING:  cpu time      0.0197: real time      0.0198
    --------------------------------------------
      LOOP:  cpu time     19.6378: real time     19.8194

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.2554806E-03  (-0.3393189E-04)
 number of electron     160.0000006 magnetization 
 augmentation part        4.6934064 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.997951 electrons x Angstroem
 Tr[quadrupol]      -757.182708

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.064627 eV
 added-field ion interaction         22.923670 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17511E-01    rms(broyden)= 0.17511E-01
  rms(prec ) = 0.18676E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5121
  1.5463  1.1414  1.1414  0.5821  0.5821  0.0598  0.0598  0.3479  0.3479  0.2939
  0.2939  0.3621  0.3108  0.1005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.60750858
  Ewald energy   TEWEN  =    206237.92948868
  -Hartree energ DENC   =   -212104.58816281
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.87041071
  PAW double counting   =     14410.64911886   -14443.87810847
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1877.99321558
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.36270913 eV

  energy without entropy =     -316.36270913  energy(sigma->0) =     -316.36270913


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




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


    POTLOK:  cpu time      0.4878: real time      0.4919
    SETDIJ:  cpu time      0.0031: real time      0.0031
     EDDAV:  cpu time     16.0468: real time     16.1813
 BZINTS: Fermi energy:   -4.057348;  160.000000 electrons
         Band energy:-0.187799E+04;  BLOECHL correction:   -0.008967
       DOS:  cpu time      0.0115: real time      0.0116
    CHARGE:  cpu time      1.2015: real time      1.2109
    MIXING:  cpu time      0.0232: real time      0.0233
    --------------------------------------------
      LOOP:  cpu time     17.7740: real time     17.9220

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) : 0.1818242E-04  (-0.1033297E-06)
 number of electron     160.0000006 magnetization 
 augmentation part        4.6934149 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.997956 electrons x Angstroem
 Tr[quadrupol]      -757.182859

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.064627 eV
 added-field ion interaction         22.923789 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17034E-01    rms(broyden)= 0.17034E-01
  rms(prec ) = 0.18178E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5122
  1.5643  1.1593  1.1593  0.5925  0.5925  0.3281  0.0598  0.0598  0.3532  0.3532
  0.2862  0.2862  0.3284  0.3284  0.2311

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.60762668
  Ewald energy   TEWEN  =    206237.92948868
  -Hartree energ DENC   =   -212104.58662099
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.87049654
  PAW double counting   =     14410.64795568   -14443.87689457
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1877.99499388
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.36269094 eV

  energy without entropy =     -316.36269094  energy(sigma->0) =     -316.36269094


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




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


    POTLOK:  cpu time      0.4888: real time      0.4925
    SETDIJ:  cpu time      0.0032: real time      0.0032
     EDDAV:  cpu time     19.2107: real time     19.3721
 BZINTS: Fermi energy:   -4.056989;  160.000000 electrons
         Band energy:-0.187796E+04;  BLOECHL correction:   -0.008992
       DOS:  cpu time      0.0116: real time      0.0117
    CHARGE:  cpu time      1.2042: real time      1.2131
    MIXING:  cpu time      0.0215: real time      0.0217
    --------------------------------------------
      LOOP:  cpu time     20.9401: real time     21.1143

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) :-0.9287920E-05  (-0.3402436E-06)
 number of electron     160.0000006 magnetization 
 augmentation part        4.6931821 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.998068 electrons x Angstroem
 Tr[quadrupol]      -757.184555

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.064642 eV
 added-field ion interaction         22.926369 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16441E-01    rms(broyden)= 0.16441E-01
  rms(prec ) = 0.17949E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5902
  1.5856  1.2275  1.2275  0.9085  0.7227  0.7227  0.0598  0.0598  0.4210  0.4210
  0.4399  0.3463  0.3463  0.3307  0.3307  0.2927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.61019232
  Ewald energy   TEWEN  =    206237.92948868
  -Hartree energ DENC   =   -212104.62072093
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.87140675
  PAW double counting   =     14410.65518260   -14443.88399600
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1877.96450456
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.36270023 eV

  energy without entropy =     -316.36270023  energy(sigma->0) =     -316.36270023


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




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


    POTLOK:  cpu time      0.4890: real time      0.4927
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     18.7738: real time     18.9469
 BZINTS: Fermi energy:   -4.056799;  160.000000 electrons
         Band energy:-0.187795E+04;  BLOECHL correction:   -0.009012
       DOS:  cpu time      0.0113: real time      0.0114
    CHARGE:  cpu time      1.1994: real time      1.2081
    MIXING:  cpu time      0.0212: real time      0.0213
    --------------------------------------------
      LOOP:  cpu time     20.4980: real time     20.6838

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.2373765E-04  (-0.1273658E-04)
 number of electron     160.0000006 magnetization 
 augmentation part        4.6903910 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.998125 electrons x Angstroem
 Tr[quadrupol]      -757.185346

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.064649 eV
 added-field ion interaction         22.927677 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22999E-01    rms(broyden)= 0.22999E-01
  rms(prec ) = 0.32044E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5944
  1.6396  1.3746  1.3746  0.5945  0.5945  0.7224  0.7224  0.0598  0.0598  0.4170
  0.4170  0.3636  0.3636  0.4338  0.3407  0.3407  0.2856

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.61149329
  Ewald energy   TEWEN  =    206237.92948868
  -Hartree energ DENC   =   -212104.63361813
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.87168732
  PAW double counting   =     14410.65810521   -14443.88687781
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1877.95325345
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.36272397 eV

  energy without entropy =     -316.36272397  energy(sigma->0) =     -316.36272397


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




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


    POTLOK:  cpu time      0.4880: real time      0.4915
    SETDIJ:  cpu time      0.0032: real time      0.0032
     EDDAV:  cpu time     18.0500: real time     18.2108
 BZINTS: Fermi energy:   -4.057542;  160.000000 electrons
         Band energy:-0.187801E+04;  BLOECHL correction:   -0.009017
       DOS:  cpu time      0.0115: real time      0.0116
    CHARGE:  cpu time      1.2021: real time      1.2121
    MIXING:  cpu time      0.0236: real time      0.0237
    --------------------------------------------
      LOOP:  cpu time     19.7784: real time     19.9529

 eigenvalue-minimisations  :  1748
 total energy-change (2. order) : 0.3011145E-04  (-0.1411419E-04)
 number of electron     160.0000006 magnetization 
 augmentation part        4.6932760 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.998001 electrons x Angstroem
 Tr[quadrupol]      -757.183340

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.064633 eV
 added-field ion interaction         22.924826 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16124E-01    rms(broyden)= 0.16124E-01
  rms(prec ) = 0.17569E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5911
  1.4798  1.4798  1.5745  0.6642  0.6642  0.7406  0.7406  0.0598  0.0598  0.4101
  0.4101  0.3738  0.3738  0.4283  0.3607  0.3607  0.2955  0.1640

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.60865846
  Ewald energy   TEWEN  =    206237.92948868
  -Hartree energ DENC   =   -212104.57698836
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.87057355
  PAW double counting   =     14410.62317852   -14443.85197255
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1878.00588308
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.36269386 eV

  energy without entropy =     -316.36269386  energy(sigma->0) =     -316.36269386


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




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


    POTLOK:  cpu time      0.4865: real time      0.4908
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     17.7447: real time     17.8911
 BZINTS: Fermi energy:   -4.057853;  160.000000 electrons
         Band energy:-0.187803E+04;  BLOECHL correction:   -0.008998
       DOS:  cpu time      0.0112: real time      0.0113
    CHARGE:  cpu time      1.2086: real time      1.2182
    MIXING:  cpu time      0.0225: real time      0.0226
    --------------------------------------------
      LOOP:  cpu time     19.4769: real time     19.6376

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) : 0.5307763E-04  (-0.1588916E-06)
 number of electron     160.0000006 magnetization 
 augmentation part        4.6934867 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.997939 electrons x Angstroem
 Tr[quadrupol]      -757.182565

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.064625 eV
 added-field ion interaction         22.923408 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15525E-01    rms(broyden)= 0.15525E-01
  rms(prec ) = 0.16599E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6269
  1.7356  1.7356  1.4093  0.7448  0.7448  0.6809  0.6809  0.5803  0.5803  0.0598
  0.0598  0.4119  0.4119  0.3569  0.3569  0.3781  0.3781  0.3416  0.2643

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.60724830
  Ewald energy   TEWEN  =    206237.92948868
  -Hartree energ DENC   =   -212104.55608872
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.87028327
  PAW double counting   =     14410.60549396   -14443.83424827
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1878.02506891
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.36264078 eV

  energy without entropy =     -316.36264078  energy(sigma->0) =     -316.36264078


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




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


    POTLOK:  cpu time      0.4896: real time      0.4930
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     16.3087: real time     16.4625
 BZINTS: Fermi energy:   -4.057988;  160.000000 electrons
         Band energy:-0.187803E+04;  BLOECHL correction:   -0.009007
       DOS:  cpu time      0.0115: real time      0.0116
    CHARGE:  cpu time      1.1953: real time      1.2059
    MIXING:  cpu time      0.0227: real time      0.0228
    --------------------------------------------
      LOOP:  cpu time     18.0312: real time     18.1991

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) : 0.7261009E-05  (-0.6161055E-07)
 number of electron     160.0000006 magnetization 
 augmentation part        4.7012430 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.997957 electrons x Angstroem
 Tr[quadrupol]      -757.182624

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.064628 eV
 added-field ion interaction         22.923804 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37311E-01    rms(broyden)= 0.37310E-01
  rms(prec ) = 0.50688E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6638
  2.0565  2.0565  1.4840  0.7473  0.7473  0.7901  0.7901  0.6019  0.6019  0.0598
  0.0598  0.4005  0.4005  0.5033  0.3561  0.3561  0.3433  0.3433  0.3188  0.2596

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.60764209
  Ewald energy   TEWEN  =    206237.92948868
  -Hartree energ DENC   =   -212104.55076664
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.87041738
  PAW double counting   =     14410.60108407   -14443.82975776
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1878.03099226
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.36263352 eV

  energy without entropy =     -316.36263352  energy(sigma->0) =     -316.36263352


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




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


    POTLOK:  cpu time      0.4885: real time      0.4919
    SETDIJ:  cpu time      0.0032: real time      0.0032
     EDDAV:  cpu time     18.4341: real time     18.5912
 BZINTS: Fermi energy:   -4.057392;  160.000000 electrons
         Band energy:-0.187800E+04;  BLOECHL correction:   -0.008957
       DOS:  cpu time      0.0115: real time      0.0115
    CHARGE:  cpu time      1.2070: real time      1.2160
    MIXING:  cpu time      0.0241: real time      0.0242
    --------------------------------------------
      LOOP:  cpu time     20.1682: real time     20.3380

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.1193285E-03  (-0.1607015E-05)
 number of electron     160.0000006 magnetization 
 augmentation part        4.6904828 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.998027 electrons x Angstroem
 Tr[quadrupol]      -757.184262

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.064637 eV
 added-field ion interaction         22.925427 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24542E-01    rms(broyden)= 0.24541E-01
  rms(prec ) = 0.33413E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6514
  1.9991  1.9991  1.5383  0.7394  0.7394  0.8557  0.8557  0.5845  0.5845  0.0598
  0.0598  0.4567  0.4567  0.3730  0.3730  0.3544  0.3544  0.3656  0.3656  0.3111
  0.2525

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.60925533
  Ewald energy   TEWEN  =    206237.92948868
  -Hartree energ DENC   =   -212104.58127437
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.87007294
  PAW double counting   =     14410.64831544   -14443.87735359
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1878.00150819
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.36275285 eV

  energy without entropy =     -316.36275285  energy(sigma->0) =     -316.36275285


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




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


    POTLOK:  cpu time      0.4892: real time      0.4926
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     17.3220: real time     17.4656
 BZINTS: Fermi energy:   -4.057375;  160.000000 electrons
         Band energy:-0.187800E+04;  BLOECHL correction:   -0.009047
       DOS:  cpu time      0.0116: real time      0.0117
    CHARGE:  cpu time      1.1997: real time      1.2084
    MIXING:  cpu time      0.0238: real time      0.0242
    --------------------------------------------
      LOOP:  cpu time     19.0496: real time     19.2058

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.5784002E-04  (-0.5707385E-06)
 number of electron     160.0000006 magnetization 
 augmentation part        4.6904039 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.998097 electrons x Angstroem
 Tr[quadrupol]      -757.185508

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.064646 eV
 added-field ion interaction         22.927026 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24112E-01    rms(broyden)= 0.24112E-01
  rms(prec ) = 0.33359E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6634
  1.9399  1.9399  1.5748  0.9849  0.9849  0.7581  0.7581  0.6170  0.6170  0.4769
  0.4769  0.4522  0.4522  0.0598  0.0598  0.3529  0.3529  0.4492  0.3624  0.3624
  0.3103  0.2523

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.61084545
  Ewald energy   TEWEN  =    206237.92948868
  -Hartree energ DENC   =   -212104.58011236
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.87035250
  PAW double counting   =     14410.62211959   -14443.85100079
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1878.00475468
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.36281069 eV

  energy without entropy =     -316.36281069  energy(sigma->0) =     -316.36281069


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




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


    POTLOK:  cpu time      0.4882: real time      0.4917
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     17.3093: real time     17.4705
 BZINTS: Fermi energy:   -4.057592;  160.000000 electrons
         Band energy:-0.187802E+04;  BLOECHL correction:   -0.009016
       DOS:  cpu time      0.0116: real time      0.0116
    CHARGE:  cpu time      1.1921: real time      1.2072
    MIXING:  cpu time      0.0246: real time      0.0249
    --------------------------------------------
      LOOP:  cpu time     19.0292: real time     19.2094

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.4264971E-04  (-0.2203365E-06)
 number of electron     160.0000006 magnetization 
 augmentation part        4.6901518 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.998088 electrons x Angstroem
 Tr[quadrupol]      -757.185665

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.064645 eV
 added-field ion interaction         22.926815 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34145E-01    rms(broyden)= 0.34145E-01
  rms(prec ) = 0.47146E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7139
  2.2226  2.2226  1.6879  1.1304  1.1304  0.7681  0.7681  0.7366  0.7366  0.4606
  0.4606  0.4606  0.4606  0.0598  0.0598  0.5280  0.5280  0.3533  0.3533  0.3637
  0.3637  0.3121  0.2527

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.61063555
  Ewald energy   TEWEN  =    206237.92948868
  -Hartree energ DENC   =   -212104.56920491
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.87037572
  PAW double counting   =     14410.59368973   -14443.82245500
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1878.01554872
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.36276804 eV

  energy without entropy =     -316.36276804  energy(sigma->0) =     -316.36276804


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




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


    POTLOK:  cpu time      0.4879: real time      0.4917
    SETDIJ:  cpu time      0.0032: real time      0.0032
     EDDAV:  cpu time     16.2571: real time     16.3940
 BZINTS: Fermi energy:   -4.057902;  160.000000 electrons
         Band energy:-0.187801E+04;  BLOECHL correction:   -0.008983
       DOS:  cpu time      0.0118: real time      0.0118
    CHARGE:  cpu time      1.1959: real time      1.2077
    MIXING:  cpu time      0.0269: real time      0.0270
    --------------------------------------------
      LOOP:  cpu time     17.9828: real time     18.1356

 eigenvalue-minimisations  :  1508
 total energy-change (2. order) : 0.1295289E-03  (-0.3717799E-04)
 number of electron     160.0000006 magnetization 
 augmentation part        4.6935116 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.998004 electrons x Angstroem
 Tr[quadrupol]      -757.186815

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.064634 eV
 added-field ion interaction         22.924888 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15663E-01    rms(broyden)= 0.15663E-01
  rms(prec ) = 0.16688E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7239
  2.3384  2.3384  1.6156  1.1632  1.1632  0.7664  0.7664  0.8599  0.8599  0.4667
  0.4667  0.0598  0.0598  0.4482  0.4482  0.5845  0.5845  0.3530  0.3530  0.3614
  0.3614  0.3899  0.3131  0.2526

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.60871947
  Ewald energy   TEWEN  =    206237.92948868
  -Hartree energ DENC   =   -212104.57237435
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.87015664
  PAW double counting   =     14410.58561253   -14443.81441659
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1878.01007581
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.36263851 eV

  energy without entropy =     -316.36263851  energy(sigma->0) =     -316.36263851


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




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


    POTLOK:  cpu time      0.4871: real time      0.4901
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     16.4715: real time     16.6044
 BZINTS: Fermi energy:   -4.058337;  160.000000 electrons
         Band energy:-0.187803E+04;  BLOECHL correction:   -0.009002
       DOS:  cpu time      0.0115: real time      0.0115
    CHARGE:  cpu time      1.2027: real time      1.2115
    MIXING:  cpu time      0.0271: real time      0.0273
    --------------------------------------------
      LOOP:  cpu time     18.2032: real time     18.3481

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.2416693E-04  (-0.1613745E-06)
 number of electron     160.0000006 magnetization 
 augmentation part        4.7012754 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.997992 electrons x Angstroem
 Tr[quadrupol]      -757.186735

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.064632 eV
 added-field ion interaction         22.924618 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37613E-01    rms(broyden)= 0.37612E-01
  rms(prec ) = 0.51038E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7367
  2.4750  2.4750  1.5347  1.2376  1.2376  0.7654  0.7654  0.8997  0.8997  0.4702
  0.4702  0.0598  0.0598  0.4440  0.4440  0.6074  0.6074  0.3526  0.3526  0.4824
  0.4824  0.3640  0.3640  0.3130  0.2527

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.60845107
  Ewald energy   TEWEN  =    206237.92948868
  -Hartree energ DENC   =   -212104.55193452
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.87009891
  PAW double counting   =     14410.57709884   -14443.80578284
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1878.03033374
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.36266268 eV

  energy without entropy =     -316.36266268  energy(sigma->0) =     -316.36266268


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




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


    POTLOK:  cpu time      0.4888: real time      0.4929
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     18.6640: real time     18.8195
 BZINTS: Fermi energy:   -4.057748;  160.000000 electrons
         Band energy:-0.187801E+04;  BLOECHL correction:   -0.009020
       DOS:  cpu time      0.0111: real time      0.0113
    CHARGE:  cpu time      1.1975: real time      1.2069
    MIXING:  cpu time      0.0265: real time      0.0267
    --------------------------------------------
      LOOP:  cpu time     20.3913: real time     20.5606

 eigenvalue-minimisations  :  1844
 total energy-change (2. order) :-0.9119784E-04  (-0.8679182E-06)
 number of electron     160.0000006 magnetization 
 augmentation part        4.6932241 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.998072 electrons x Angstroem
 Tr[quadrupol]      -757.188146

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.064643 eV
 added-field ion interaction         22.926457 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17269E-01    rms(broyden)= 0.17268E-01
  rms(prec ) = 0.18909E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7254
  2.5401  2.5401  1.6146  1.2194  1.2194  0.7645  0.7645  0.8623  0.8623  0.6072
  0.6072  0.4746  0.4746  0.0598  0.0598  0.4473  0.4473  0.3527  0.3527  0.5064
  0.3657  0.3657  0.4114  0.3104  0.3767  0.2525

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.61028002
  Ewald energy   TEWEN  =    206237.92948868
  -Hartree energ DENC   =   -212104.57559530
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.86991018
  PAW double counting   =     14410.62075747   -14443.84971257
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1878.00813327
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.36275387 eV

  energy without entropy =     -316.36275387  energy(sigma->0) =     -316.36275387


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




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


    POTLOK:  cpu time      0.4893: real time      0.4928
    SETDIJ:  cpu time      0.0032: real time      0.0032
     EDDAV:  cpu time     16.5726: real time     16.7278
 BZINTS: Fermi energy:   -4.057975;  160.000000 electrons
         Band energy:-0.187801E+04;  BLOECHL correction:   -0.009044
       DOS:  cpu time      0.0116: real time      0.0117
    CHARGE:  cpu time      1.2739: real time      1.2849
    MIXING:  cpu time      0.0322: real time      0.0324
    --------------------------------------------
      LOOP:  cpu time     18.3828: real time     18.5528

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) : 0.4550561E-04  (-0.4591010E-06)
 number of electron     160.0000006 magnetization 
 augmentation part        4.6930322 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.998105 electrons x Angstroem
 Tr[quadrupol]      -757.189532

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.064647 eV
 added-field ion interaction         22.927221 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25145E-01    rms(broyden)= 0.25145E-01
  rms(prec ) = 0.30312E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7511
  2.5945  2.5945  1.7178  1.1269  1.1269  0.7648  0.7648  0.9718  0.9718  0.8307
  0.8307  0.6214  0.6214  0.4634  0.4634  0.0598  0.0598  0.4484  0.4484  0.3528
  0.3528  0.3984  0.3984  0.3661  0.3661  0.3126  0.2527

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.61103995
  Ewald energy   TEWEN  =    206237.92948868
  -Hartree energ DENC   =   -212104.57111790
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.87023099
  PAW double counting   =     14410.58849114   -14443.81723118
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1878.01386096
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.36270837 eV

  energy without entropy =     -316.36270837  energy(sigma->0) =     -316.36270837


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




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


    POTLOK:  cpu time      0.5161: real time      0.5214
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     18.0919: real time     18.2655
 BZINTS: Fermi energy:   -4.057927;  160.000000 electrons
         Band energy:-0.187799E+04;  BLOECHL correction:   -0.008996
       DOS:  cpu time      0.0111: real time      0.0112
    CHARGE:  cpu time      1.1999: real time      1.2091
    MIXING:  cpu time      0.0287: real time      0.0289
    --------------------------------------------
      LOOP:  cpu time     19.8510: real time     20.0393

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) : 0.8374050E-04  (-0.1301195E-06)
 number of electron     160.0000006 magnetization 
 augmentation part        4.7012522 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.998099 electrons x Angstroem
 Tr[quadrupol]      -757.191071

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.064646 eV
 added-field ion interaction         22.927073 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37390E-01    rms(broyden)= 0.37389E-01
  rms(prec ) = 0.50808E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7644
  2.6787  2.6787  1.3412  1.3412  1.3630  1.1157  1.1157  0.7657  0.7657  0.9090
  0.9090  0.6675  0.6675  0.4631  0.4631  0.4499  0.4499  0.0598  0.0598  0.3527
  0.3527  0.3880  0.3880  0.3686  0.3686  0.3545  0.3127  0.2526

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.61089267
  Ewald energy   TEWEN  =    206237.92948868
  -Hartree energ DENC   =   -212104.59109084
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.87047601
  PAW double counting   =     14410.60081842   -14443.82956443
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1877.99389607
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.36262463 eV

  energy without entropy =     -316.36262463  energy(sigma->0) =     -316.36262463


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




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


    POTLOK:  cpu time      0.4896: real time      0.4931
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     17.9256: real time     18.0734
 BZINTS: Fermi energy:   -4.057811;  160.000000 electrons
         Band energy:-0.187800E+04;  BLOECHL correction:   -0.009035
       DOS:  cpu time      0.0117: real time      0.0118
    CHARGE:  cpu time      1.1997: real time      1.2089
    MIXING:  cpu time      0.0287: real time      0.0289
    --------------------------------------------
      LOOP:  cpu time     19.6587: real time     19.8194

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1125530E-03  (-0.5701959E-06)
 number of electron     160.0000006 magnetization 
 augmentation part        4.6932517 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.998125 electrons x Angstroem
 Tr[quadrupol]      -757.191755

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.064649 eV
 added-field ion interaction         22.927684 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16546E-01    rms(broyden)= 0.16544E-01
  rms(prec ) = 0.18143E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7825
  2.7521  2.7521  1.4205  1.4205  1.5265  1.5265  0.7660  0.7660  0.9096  0.9096
  0.8154  0.7220  0.7220  0.4634  0.4634  0.0598  0.0598  0.4505  0.4505  0.3525
  0.3525  0.4136  0.4136  0.4543  0.4543  0.3656  0.3656  0.3126  0.2526

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.61149978
  Ewald energy   TEWEN  =    206237.92948868
  -Hartree energ DENC   =   -212104.58993294
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.86997059
  PAW double counting   =     14410.62266605   -14443.85158379
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1877.99509648
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.36273718 eV

  energy without entropy =     -316.36273718  energy(sigma->0) =     -316.36273718


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




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


    POTLOK:  cpu time      0.4879: real time      0.4917
    SETDIJ:  cpu time      0.0032: real time      0.0032
     EDDAV:  cpu time     16.4775: real time     16.6323
 BZINTS: Fermi energy:   -4.058055;  160.000000 electrons
         Band energy:-0.187800E+04;  BLOECHL correction:   -0.009059
       DOS:  cpu time      0.0117: real time      0.0119
    CHARGE:  cpu time      1.1968: real time      1.2058
    MIXING:  cpu time      0.0337: real time      0.0344
    --------------------------------------------
      LOOP:  cpu time     18.2108: real time     18.3793

 eigenvalue-minimisations  :  1540
 total energy-change (2. order) : 0.3847282E-04  (-0.3860086E-06)
 number of electron     160.0000006 magnetization 
 augmentation part        4.6933324 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.998142 electrons x Angstroem
 Tr[quadrupol]      -757.192954

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.064652 eV
 added-field ion interaction         22.928057 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15116E-01    rms(broyden)= 0.15116E-01
  rms(prec ) = 0.16549E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7934
  2.9073  2.9073  1.4332  1.4332  1.5435  1.5435  0.7662  0.7662  0.9739  0.9739
  0.7613  0.6974  0.6974  0.6033  0.6033  0.0598  0.0598  0.4634  0.4634  0.4509
  0.4509  0.3525  0.3525  0.4246  0.4246  0.3664  0.3664  0.3901  0.3127  0.2526

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.61187097
  Ewald energy   TEWEN  =    206237.92948868
  -Hartree energ DENC   =   -212104.58357204
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.87017517
  PAW double counting   =     14410.59869234   -14443.82744178
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1878.00216296
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.36269871 eV

  energy without entropy =     -316.36269871  energy(sigma->0) =     -316.36269871


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




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


    POTLOK:  cpu time      0.4878: real time      0.4907
    SETDIJ:  cpu time      0.0031: real time      0.0031
     EDDAV:  cpu time     17.0029: real time     17.1450
 BZINTS: Fermi energy:   -4.058167;  160.000000 electrons
         Band energy:-0.187801E+04;  BLOECHL correction:   -0.009052
       DOS:  cpu time      0.0113: real time      0.0113
    CHARGE:  cpu time      1.2079: real time      1.2160
    MIXING:  cpu time      0.0325: real time      0.0327
    --------------------------------------------
      LOOP:  cpu time     18.7456: real time     18.8989

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.1662614E-04  (-0.1168338E-06)
 number of electron     160.0000006 magnetization 
 augmentation part        4.6931125 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.998144 electrons x Angstroem
 Tr[quadrupol]      -757.193456

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.064652 eV
 added-field ion interaction         22.928103 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24538E-01    rms(broyden)= 0.24538E-01
  rms(prec ) = 0.29549E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7972
  3.0050  3.0050  1.5451  1.5451  1.4312  1.2879  0.7662  0.7662  1.0110  1.0110
  1.0472  0.6906  0.6906  0.6164  0.6164  0.0598  0.0598  0.4620  0.4620  0.4496
  0.4496  0.3526  0.3526  0.4622  0.4622  0.4042  0.4042  0.3658  0.3658  0.3127
  0.2526

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.61191695
  Ewald energy   TEWEN  =    206237.92948868
  -Hartree energ DENC   =   -212104.57797364
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.87021426
  PAW double counting   =     14410.59785121   -14443.82654814
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1878.00788231
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.36268208 eV

  energy without entropy =     -316.36268208  energy(sigma->0) =     -316.36268208


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




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


    POTLOK:  cpu time      0.4879: real time      0.4916
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     14.8199: real time     14.9451
 BZINTS: Fermi energy:   -4.058451;  160.000000 electrons
         Band energy:-0.187800E+04;  BLOECHL correction:   -0.009061
       DOS:  cpu time      0.0107: real time      0.0107
    CHARGE:  cpu time      1.1964: real time      1.2053
    MIXING:  cpu time      0.0319: real time      0.0321
    --------------------------------------------
      LOOP:  cpu time     16.5502: real time     16.6883

 eigenvalue-minimisations  :  1292
 total energy-change (2. order) :-0.5872839E-04  (-0.3531773E-07)
 number of electron     160.0000006 magnetization 
 augmentation part        4.7014867 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.998128 electrons x Angstroem
 Tr[quadrupol]      -757.194570

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.064650 eV
 added-field ion interaction         22.927742 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50066E-01    rms(broyden)= 0.50065E-01
  rms(prec ) = 0.60971E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7890
  3.0012  3.0012  1.5404  1.5404  1.3035  1.3035  1.2577  0.7662  0.7662  0.9562
  0.9562  0.7374  0.7374  0.6758  0.6758  0.4625  0.4625  0.0598  0.0598  0.4504
  0.4504  0.3525  0.3525  0.4326  0.4326  0.4660  0.4660  0.3662  0.3662  0.3125
  0.2526  0.2846

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.61155734
  Ewald energy   TEWEN  =    206237.92948868
  -Hartree energ DENC   =   -212104.58412886
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.87026087
  PAW double counting   =     14410.60386374   -14443.83256160
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1878.00147190
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.36274081 eV

  energy without entropy =     -316.36274081  energy(sigma->0) =     -316.36274081


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




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


    POTLOK:  cpu time      0.4868: real time      0.4904
    SETDIJ:  cpu time      0.0032: real time      0.0032
     EDDAV:  cpu time     18.2268: real time     18.3880
 BZINTS: Fermi energy:   -4.057855;  160.000000 electrons
         Band energy:-0.187799E+04;  BLOECHL correction:   -0.009041
       DOS:  cpu time      0.0117: real time      0.0117
    CHARGE:  cpu time      1.2015: real time      1.2097
    MIXING:  cpu time      0.0330: real time      0.0332
    --------------------------------------------
      LOOP:  cpu time     19.9631: real time     20.1363

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.8793791E-05  (-0.7339269E-04)
 number of electron     160.0000006 magnetization 
 augmentation part        4.6904724 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.998179 electrons x Angstroem
 Tr[quadrupol]      -757.195765

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.064656 eV
 added-field ion interaction         22.928906 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23799E-01    rms(broyden)= 0.23797E-01
  rms(prec ) = 0.32947E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7891
  3.0861  3.0861  1.5390  1.5390  1.4632  1.1665  1.1665  0.7662  0.7662  0.9407
  0.9407  0.8004  0.8004  0.6616  0.6616  0.0598  0.0598  0.4625  0.4625  0.4509
  0.4509  0.5296  0.5296  0.3526  0.3526  0.4261  0.4261  0.3681  0.3681  0.4279
  0.3128  0.2526  0.3652

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.61271477
  Ewald energy   TEWEN  =    206237.92948868
  -Hartree energ DENC   =   -212104.59987693
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.86978365
  PAW double counting   =     14410.62255796   -14443.85153549
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1877.98613317
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.36274960 eV

  energy without entropy =     -316.36274960  energy(sigma->0) =     -316.36274960


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




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


    POTLOK:  cpu time      0.4876: real time      0.4914
    SETDIJ:  cpu time      0.0031: real time      0.0031
     EDDAV:  cpu time     18.0478: real time     18.2116
 BZINTS: Fermi energy:   -4.058341;  160.000000 electrons
         Band energy:-0.187801E+04;  BLOECHL correction:   -0.009047
       DOS:  cpu time      0.0103: real time      0.0103
    CHARGE:  cpu time      1.2000: real time      1.2093
    MIXING:  cpu time      0.0363: real time      0.0365
    --------------------------------------------
      LOOP:  cpu time     19.7851: real time     19.9622

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.8551605E-04  (-0.2321483E-04)
 number of electron     160.0000006 magnetization 
 augmentation part        4.6934740 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.998124 electrons x Angstroem
 Tr[quadrupol]      -757.196566

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.064649 eV
 added-field ion interaction         22.927647 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14840E-01    rms(broyden)= 0.14839E-01
  rms(prec ) = 0.16069E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8702
  3.7737  3.7737  1.7911  1.7911  1.8179  1.3349  1.3349  0.7662  0.7662  0.9810
  0.9810  0.8163  0.8163  0.6851  0.6851  0.4623  0.4623  0.0598  0.0598  0.4503
  0.4503  0.6239  0.6239  0.3525  0.3525  0.5493  0.5098  0.4479  0.4479  0.3670
  0.3670  0.2526  0.3133  0.3198

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.61146283
  Ewald energy   TEWEN  =    206237.92948868
  -Hartree energ DENC   =   -212104.57657012
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.86970407
  PAW double counting   =     14410.58443121   -14443.81322238
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1878.00820929
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.36266409 eV

  energy without entropy =     -316.36266409  energy(sigma->0) =     -316.36266409


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




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


    POTLOK:  cpu time      0.4867: real time      0.4906
    SETDIJ:  cpu time      0.0032: real time      0.0032
     EDDAV:  cpu time     16.5652: real time     16.7073
 BZINTS: Fermi energy:   -4.058402;  160.000000 electrons
         Band energy:-0.187800E+04;  BLOECHL correction:   -0.009072
       DOS:  cpu time      0.0116: real time      0.0117
    CHARGE:  cpu time      1.2060: real time      1.2169
    MIXING:  cpu time      0.0368: real time      0.0371
    --------------------------------------------
      LOOP:  cpu time     18.3094: real time     18.4666

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4291644E-04  (-0.1374597E-06)
 number of electron     160.0000006 magnetization 
 augmentation part        4.7012550 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.998134 electrons x Angstroem
 Tr[quadrupol]      -757.197245

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.064651 eV
 added-field ion interaction         22.927880 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37534E-01    rms(broyden)= 0.37533E-01
  rms(prec ) = 0.50759E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8842
  4.1913  4.1913  1.8906  1.7256  1.7256  1.4314  1.4314  0.7662  0.7662  1.0109
  1.0109  0.8274  0.8274  0.6844  0.6844  0.4624  0.4624  0.0598  0.0598  0.4504
  0.4504  0.6280  0.6280  0.3525  0.3525  0.5231  0.5231  0.4468  0.4468  0.3669
  0.3669  0.2526  0.3127  0.3177  0.3177

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.61169490
  Ewald energy   TEWEN  =    206237.92948868
  -Hartree energ DENC   =   -212104.58055425
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.86990380
  PAW double counting   =     14410.59276780   -14443.82151121
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1878.00474764
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.36270700 eV

  energy without entropy =     -316.36270700  energy(sigma->0) =     -316.36270700


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




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


    POTLOK:  cpu time      0.4879: real time      0.4917
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     17.9232: real time     18.0734
 BZINTS: Fermi energy:   -4.057959;  160.000000 electrons
         Band energy:-0.187798E+04;  BLOECHL correction:   -0.009065
       DOS:  cpu time      0.0112: real time      0.0112
    CHARGE:  cpu time      1.1982: real time      1.2074
    MIXING:  cpu time      0.0373: real time      0.0378
    --------------------------------------------
      LOOP:  cpu time     19.6613: real time     19.8252

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.3859623E-04  (-0.4536605E-06)
 number of electron     160.0000006 magnetization 
 augmentation part        4.6904789 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.998194 electrons x Angstroem
 Tr[quadrupol]      -757.198566

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.064658 eV
 added-field ion interaction         22.929268 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23403E-01    rms(broyden)= 0.23402E-01
  rms(prec ) = 0.32523E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8982
  4.4390  4.4390  1.9317  1.7629  1.7629  1.4869  1.4869  0.7662  0.7662  0.9961
  0.9961  0.8323  0.8323  0.7139  0.7139  0.4625  0.4625  0.0598  0.0598  0.6264
  0.6264  0.4510  0.4510  0.4657  0.4657  0.5701  0.3525  0.3525  0.4979  0.4437
  0.4437  0.3670  0.3670  0.2526  0.3134  0.3184

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.61307471
  Ewald energy   TEWEN  =    206237.92948868
  -Hartree energ DENC   =   -212104.60264343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.86990392
  PAW double counting   =     14410.61112956   -14443.83999905
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1877.98395091
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.36274560 eV

  energy without entropy =     -316.36274560  energy(sigma->0) =     -316.36274560


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




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


    POTLOK:  cpu time      0.4866: real time      0.4901
    SETDIJ:  cpu time      0.0032: real time      0.0032
     EDDAV:  cpu time     16.7403: real time     16.8906
 BZINTS: Fermi energy:   -4.058259;  160.000000 electrons
         Band energy:-0.187800E+04;  BLOECHL correction:   -0.009076
       DOS:  cpu time      0.0109: real time      0.0109
    CHARGE:  cpu time      1.2016: real time      1.2100
    MIXING:  cpu time      0.0404: real time      0.0408
    --------------------------------------------
      LOOP:  cpu time     18.4830: real time     18.6456

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) : 0.4590610E-04  (-0.1308167E-04)
 number of electron     160.0000006 magnetization 
 augmentation part        4.6933886 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.998161 electrons x Angstroem
 Tr[quadrupol]      -757.199404

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.064654 eV
 added-field ion interaction         22.928505 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14885E-01    rms(broyden)= 0.14885E-01
  rms(prec ) = 0.16278E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9533
  5.2451  5.2451  1.7934  1.7934  1.8024  1.4667  1.4667  0.7662  0.7662  1.0374
  1.0374  0.9674  0.9674  0.8124  0.8124  0.0598  0.0598  0.4624  0.4624  0.6124
  0.6124  0.6713  0.6713  0.4504  0.4504  0.3525  0.3525  0.5258  0.5258  0.5092
  0.4460  0.4460  0.3670  0.3670  0.2526  0.3132  0.3209

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.61231641
  Ewald energy   TEWEN  =    206237.92948868
  -Hartree energ DENC   =   -212104.58864877
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.86984668
  PAW double counting   =     14410.58869621   -14443.81746688
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1877.99718295
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.36269969 eV

  energy without entropy =     -316.36269969  energy(sigma->0) =     -316.36269969


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




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


    POTLOK:  cpu time      0.4870: real time      0.4905
    SETDIJ:  cpu time      0.0032: real time      0.0032
     EDDAV:  cpu time     16.1630: real time     16.2959
 BZINTS: Fermi energy:   -4.058359;  160.000000 electrons
         Band energy:-0.187800E+04;  BLOECHL correction:   -0.009090
       DOS:  cpu time      0.0116: real time      0.0117
    CHARGE:  cpu time      1.2007: real time      1.2099
    MIXING:  cpu time      0.0413: real time      0.0416
    --------------------------------------------
      LOOP:  cpu time     17.9068: real time     18.0527

 eigenvalue-minimisations  :  1480
 total energy-change (2. order) :-0.1333913E-04  (-0.8142743E-07)
 number of electron     160.0000006 magnetization 
 augmentation part        4.7012353 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.998159 electrons x Angstroem
 Tr[quadrupol]      -757.199864

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.064654 eV
 added-field ion interaction         22.928466 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37467E-01    rms(broyden)= 0.37466E-01
  rms(prec ) = 0.50623E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9778
  5.7926  5.7926  1.7779  1.7779  1.8931  1.4597  1.4597  1.1509  1.1509  0.7662
  0.7662  1.0082  1.0082  0.7768  0.7768  0.6589  0.6589  0.0598  0.0598  0.4624
  0.4624  0.4504  0.4504  0.6445  0.6445  0.3525  0.3525  0.4911  0.4911  0.5494
  0.5023  0.4449  0.4449  0.3670  0.3670  0.2526  0.3133  0.3196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.61227807
  Ewald energy   TEWEN  =    206237.92948868
  -Hartree energ DENC   =   -212104.58723649
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.86994011
  PAW double counting   =     14410.59091579   -14443.81964052
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1877.99870959
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.36271303 eV

  energy without entropy =     -316.36271303  energy(sigma->0) =     -316.36271303


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




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


    POTLOK:  cpu time      0.4874: real time      0.4913
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     17.1227: real time     17.2597
 BZINTS: Fermi energy:   -4.058023;  160.000000 electrons
         Band energy:-0.187798E+04;  BLOECHL correction:   -0.009077
       DOS:  cpu time      0.0110: real time      0.0111
    CHARGE:  cpu time      1.1974: real time      1.2060
    MIXING:  cpu time      0.0429: real time      0.0431
    --------------------------------------------
      LOOP:  cpu time     18.8647: real time     19.0146

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3299980E-04  (-0.4099233E-06)
 number of electron     160.0000006 magnetization 
 augmentation part        4.6904779 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.998201 electrons x Angstroem
 Tr[quadrupol]      -757.200903

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.064659 eV
 added-field ion interaction         22.929418 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23318E-01    rms(broyden)= 0.23317E-01
  rms(prec ) = 0.32455E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9913
  6.1319  6.1319  1.8042  1.8042  1.8905  1.4960  1.4960  1.1970  1.1970  0.7662
  0.7662  1.0386  1.0386  0.8281  0.8281  0.6700  0.6700  0.0598  0.0598  0.4624
  0.4624  0.6476  0.6476  0.4505  0.4505  0.3525  0.3525  0.4607  0.4607  0.5197
  0.5197  0.4954  0.4426  0.4426  0.3670  0.3670  0.2526  0.3132  0.3206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.61322400
  Ewald energy   TEWEN  =    206237.92948868
  -Hartree energ DENC   =   -212104.60396142
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.86988997
  PAW double counting   =     14410.60736044   -14443.83619526
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1877.98280336
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.36274603 eV

  energy without entropy =     -316.36274603  energy(sigma->0) =     -316.36274603


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




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


    POTLOK:  cpu time      0.4870: real time      0.4911
    SETDIJ:  cpu time      0.0030: real time      0.0031
     EDDAV:  cpu time     16.4611: real time     16.5965
 BZINTS: Fermi energy:   -4.058310;  160.000000 electrons
         Band energy:-0.187800E+04;  BLOECHL correction:   -0.009087
       DOS:  cpu time      0.0115: real time      0.0115
    CHARGE:  cpu time      1.1991: real time      1.2087
    MIXING:  cpu time      0.0486: real time      0.0489
    --------------------------------------------
      LOOP:  cpu time     18.2104: real time     18.3599

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) : 0.4416847E-04  (-0.1289398E-04)
 number of electron     160.0000006 magnetization 
 augmentation part        4.6933907 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.998165 electrons x Angstroem
 Tr[quadrupol]      -757.201680

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.064655 eV
 added-field ion interaction         22.928583 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14708E-01    rms(broyden)= 0.14708E-01
  rms(prec ) = 0.16109E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0806
  9.0414  5.8137  1.8817  1.8817  1.8919  1.5785  1.5785  1.3237  1.3237  0.7662
  0.7662  1.1374  1.1374  0.9036  0.9036  0.7197  0.7197  0.0598  0.0598  0.4624
  0.4624  0.6954  0.6954  0.4505  0.4505  0.6198  0.6198  0.5049  0.5049  0.3525
  0.3525  0.5272  0.5272  0.4456  0.4456  0.3670  0.3670  0.2526  0.3132  0.3202

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.61239360
  Ewald energy   TEWEN  =    206237.92948868
  -Hartree energ DENC   =   -212104.58993460
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.86983798
  PAW double counting   =     14410.59005926   -14443.81880801
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1877.99598969
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.36270186 eV

  energy without entropy =     -316.36270186  energy(sigma->0) =     -316.36270186


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




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


    POTLOK:  cpu time      0.4948: real time      0.4976
    SETDIJ:  cpu time      0.0031: real time      0.0032
     EDDAV:  cpu time     16.0367: real time     16.1748
 BZINTS: Fermi energy:   -4.058388;  160.000000 electrons
         Band energy:-0.187800E+04;  BLOECHL correction:   -0.009094
       DOS:  cpu time      0.0114: real time      0.0114
    CHARGE:  cpu time      1.2002: real time      1.2105
    MIXING:  cpu time      0.0451: real time      0.0463
    --------------------------------------------
      LOOP:  cpu time     17.7911: real time     17.9436

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.2573812E-04  (-0.6964983E-07)
 number of electron     160.0000006 magnetization 
 augmentation part        4.7009817 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.998166 electrons x Angstroem
 Tr[quadrupol]      -757.202100

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.064655 eV
 added-field ion interaction         22.928609 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32784E-01    rms(broyden)= 0.32783E-01
  rms(prec ) = 0.40761E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0750
  9.7773  5.6524  1.9225  1.9225  1.8938  1.4236  1.4236  1.3700  1.3700  1.2029
  1.2029  0.7662  0.7662  0.8994  0.8994  0.7058  0.7058  0.4624  0.4624  0.0598
  0.0598  0.6819  0.6819  0.4505  0.4505  0.5939  0.5939  0.4902  0.4902  0.3525
  0.3525  0.5009  0.5009  0.4458  0.4458  0.4733  0.3670  0.3670  0.2526  0.3133
  0.3201

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.61241992
  Ewald energy   TEWEN  =    206237.92948868
  -Hartree energ DENC   =   -212104.58933762
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.86994111
  PAW double counting   =     14410.59355292   -14443.82226345
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1877.99678008
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.36272760 eV

  energy without entropy =     -316.36272760  energy(sigma->0) =     -316.36272760


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




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


    POTLOK:  cpu time      0.4878: real time      0.4913
    SETDIJ:  cpu time      0.0033: real time      0.0034
     EDDAV:  cpu time     17.7666: real time     17.9250
 BZINTS: Fermi energy:   -4.057922;  160.000000 electrons
         Band energy:-0.187796E+04;  BLOECHL correction:   -0.009088
       DOS:  cpu time      0.0116: real time      0.0117
    CHARGE:  cpu time      1.1959: real time      1.2051
    MIXING:  cpu time      0.0481: real time      0.0484
    --------------------------------------------
      LOOP:  cpu time     19.5133: real time     19.6848

 eigenvalue-minimisations  :  1708
 total energy-change (2. order) :-0.1155163E-04  (-0.4233580E-06)
 number of electron     160.0000006 magnetization 
 augmentation part        4.6905010 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.998216 electrons x Angstroem
 Tr[quadrupol]      -757.204026

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.064661 eV
 added-field ion interaction         22.929758 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23010E-01    rms(broyden)= 0.23008E-01
  rms(prec ) = 0.32057E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0564
  9.9714  5.6182  1.9146  1.9146  1.8891  1.3643  1.3643  1.4242  1.4242  1.1890
  1.1890  0.7662  0.7662  0.8774  0.8774  0.7070  0.7070  0.0598  0.0598  0.4624
  0.4624  0.6728  0.6728  0.4505  0.4505  0.5552  0.5552  0.5321  0.5321  0.3525
  0.3525  0.4827  0.4477  0.4477  0.4470  0.4470  0.3670  0.3670  0.2526  0.3133
  0.3203  0.3426

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.61356193
  Ewald energy   TEWEN  =    206237.92948868
  -Hartree energ DENC   =   -212104.62558426
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.87010105
  PAW double counting   =     14410.61976772   -14443.84861601
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1877.96170917
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.36273915 eV

  energy without entropy =     -316.36273915  energy(sigma->0) =     -316.36273915


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




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


    POTLOK:  cpu time      0.4868: real time      0.4903
    SETDIJ:  cpu time      0.0032: real time      0.0032
     EDDAV:  cpu time     17.2089: real time     17.3519
 BZINTS: Fermi energy:   -4.058231;  160.000000 electrons
         Band energy:-0.187798E+04;  BLOECHL correction:   -0.009089
       DOS:  cpu time      0.0113: real time      0.0114
    CHARGE:  cpu time      1.2354: real time      1.2457
    MIXING:  cpu time      0.0518: real time      0.0522
    --------------------------------------------
      LOOP:  cpu time     18.9975: real time     19.1545

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) : 0.3749136E-04  (-0.1339475E-04)
 number of electron     160.0000006 magnetization 
 augmentation part        4.7012344 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.998166 electrons x Angstroem
 Tr[quadrupol]      -757.204627

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.064655 eV
 added-field ion interaction         22.928627 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37261E-01    rms(broyden)= 0.37260E-01
  rms(prec ) = 0.50403E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0784
  9.8603  6.4573  1.9834  1.9834  1.9328  1.4787  1.4787  1.1351  1.1351  0.7662
  0.7662  1.2275  1.2275  0.9211  0.9211  0.7045  0.7045  0.7094  0.7094  0.4624
  0.4624  0.0598  0.0598  0.6846  0.6846  0.4505  0.4505  0.6418  0.6418  0.4914
  0.4914  0.3525  0.3525  0.4454  0.4454  0.4987  0.4987  0.4734  0.3670  0.3670
  0.2526  0.3133  0.3201

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.61243746
  Ewald energy   TEWEN  =    206237.92948868
  -Hartree energ DENC   =   -212104.60615009
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.86987229
  PAW double counting   =     14410.60107898   -14443.82986238
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1877.97981753
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.36270166 eV

  energy without entropy =     -316.36270166  energy(sigma->0) =     -316.36270166


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




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


    POTLOK:  cpu time      0.4937: real time      0.4975
    SETDIJ:  cpu time      0.0031: real time      0.0031
     EDDAV:  cpu time     16.5135: real time     16.6601
 BZINTS: Fermi energy:   -4.058039;  160.000000 electrons
         Band energy:-0.187797E+04;  BLOECHL correction:   -0.009095
       DOS:  cpu time      0.0111: real time      0.0113
    CHARGE:  cpu time      1.1991: real time      1.2097
    MIXING:  cpu time      0.0531: real time      0.0538
    --------------------------------------------
      LOOP:  cpu time     18.2738: real time     18.4355

 eigenvalue-minimisations  :  1540
 total energy-change (2. order) :-0.4881122E-04  (-0.2481900E-06)
 number of electron     160.0000006 magnetization 
 augmentation part        4.6932878 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.998186 electrons x Angstroem
 Tr[quadrupol]      -757.205435

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.064657 eV
 added-field ion interaction         22.929081 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15573E-01    rms(broyden)= 0.15572E-01
  rms(prec ) = 0.17187E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0940
 11.5672  5.6686  1.9970  1.9970  1.9073  1.4738  1.4738  1.1284  1.1284  0.7662
  0.7662  1.2374  1.2374  0.8585  0.8585  0.9446  0.9446  0.7076  0.7076  0.0598
  0.0598  0.4624  0.4624  0.7076  0.7076  0.4505  0.4505  0.6605  0.6605  0.4950
  0.4950  0.3525  0.3525  0.5202  0.5202  0.4455  0.4455  0.3670  0.3670  0.4186
  0.4186  0.2526  0.3133  0.3201

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.61288939
  Ewald energy   TEWEN  =    206237.92948868
  -Hartree energ DENC   =   -212104.61784249
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.86979388
  PAW double counting   =     14410.61070703   -14443.83956120
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1877.96847668
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.36275047 eV

  energy without entropy =     -316.36275047  energy(sigma->0) =     -316.36275047


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




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


    POTLOK:  cpu time      0.4869: real time      0.4910
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     15.9188: real time     16.0486
 BZINTS: Fermi energy:   -4.058074;  160.000000 electrons
         Band energy:-0.187797E+04;  BLOECHL correction:   -0.009104
       DOS:  cpu time      0.0114: real time      0.0114
    CHARGE:  cpu time      1.2059: real time      1.2147
    MIXING:  cpu time      0.0475: real time      0.0478
    --------------------------------------------
      LOOP:  cpu time     17.6736: real time     17.8167

 eigenvalue-minimisations  :  1456
 total energy-change (2. order) : 0.6236218E-05  (-0.1363525E-05)
 number of electron     160.0000006 magnetization 
 augmentation part        4.6902512 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.998205 electrons x Angstroem
 Tr[quadrupol]      -757.206683

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.064660 eV
 added-field ion interaction         22.929508 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33411E-01    rms(broyden)= 0.33411E-01
  rms(prec ) = 0.46354E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1138
  4.4905  4.4905  2.5139  2.5139  1.5329  1.5329  1.7800  1.7800  1.5566  1.5566
  1.3961  1.3961  1.3722  1.3722  0.8583  0.8583  0.3480  0.3480  0.8848  0.8848
  0.0019  0.0013  0.0110  0.9621  0.9621  0.7808  0.7808  0.5162  0.5162  0.3601
  0.3601  0.6334  0.6334  0.4849  0.4849  0.7364  0.7364  0.7564  0.7564  0.6110

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.61331350
  Ewald energy   TEWEN  =    206237.92948868
  -Hartree energ DENC   =   -212104.62059736
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.87003594
  PAW double counting   =     14410.60309338   -14443.83184959
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1877.96647971
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.36274424 eV

  energy without entropy =     -316.36274424  energy(sigma->0) =     -316.36274424


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




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


    POTLOK:  cpu time      0.4869: real time      0.4900
    SETDIJ:  cpu time      0.0031: real time      0.0031
     EDDAV:  cpu time     16.1733: real time     16.3109
 BZINTS: Fermi energy:   -4.058129;  160.000000 electrons
         Band energy:-0.187797E+04;  BLOECHL correction:   -0.009043
       DOS:  cpu time      0.0109: real time      0.0110
    CHARGE:  cpu time      1.1983: real time      1.2084
    MIXING:  cpu time      0.0460: real time      0.0463
    --------------------------------------------
      LOOP:  cpu time     17.9186: real time     18.0698

 eigenvalue-minimisations  :  1484
 total energy-change (2. order) : 0.4941185E-04  (-0.1927180E-04)
 number of electron     160.0000006 magnetization 
 augmentation part        4.6934274 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.998114 electrons x Angstroem
 Tr[quadrupol]      -757.206059

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.064648 eV
 added-field ion interaction         22.927428 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15652E-01    rms(broyden)= 0.15652E-01
  rms(prec ) = 0.16996E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0975
  4.4642  4.4642  2.5092  2.5092  1.7085  1.7085  1.7833  1.7833  1.5334  1.5334
  1.3924  1.3924  1.3770  1.3770  0.8026  0.8026  0.2293  0.3092  0.3092  0.9074
  0.9074  0.9818  0.9818  0.0215  0.0023  0.0011  0.7712  0.7712  0.5187  0.5187
  0.3674  0.3674  0.6391  0.6391  0.4990  0.4990  0.7651  0.7651  0.7312  0.7312
  0.6216

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.61124597
  Ewald energy   TEWEN  =    206237.92948868
  -Hartree energ DENC   =   -212104.61221647
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.86952117
  PAW double counting   =     14410.60214195   -14443.83103665
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1877.97209039
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.36269483 eV

  energy without entropy =     -316.36269483  energy(sigma->0) =     -316.36269483


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




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


    POTLOK:  cpu time      0.4932: real time      0.4962
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     14.7625: real time     14.8911
 BZINTS: Fermi energy:   -4.058124;  160.000000 electrons
         Band energy:-0.187797E+04;  BLOECHL correction:   -0.009082
       DOS:  cpu time      0.0114: real time      0.0115
    CHARGE:  cpu time      1.1988: real time      1.2091
    MIXING:  cpu time      0.0484: real time      0.0488
    --------------------------------------------
      LOOP:  cpu time     16.5179: real time     16.6603

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) :-0.3958659E-04  (-0.5004182E-07)
 number of electron     160.0000006 magnetization 
 augmentation part        4.6933400 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.998127 electrons x Angstroem
 Tr[quadrupol]      -757.206377

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.064650 eV
 added-field ion interaction         22.927710 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15634E-01    rms(broyden)= 0.15634E-01
  rms(prec ) = 0.17165E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0922
  4.4783  4.4783  2.4568  2.4568  1.5989  1.5989  1.8581  1.8581  0.9423  0.9423
  1.4588  1.4588  1.3934  1.3934  1.4219  1.4219  0.7409  0.7409  0.9050  0.9050
  0.9880  0.9880  0.0264  0.0017  0.0097  0.0516  0.0842  0.7790  0.7790  0.5056
  0.5056  0.6386  0.6386  0.7468  0.7468  0.7513  0.7513  0.3708  0.3708  0.5045
  0.5045  0.6220

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.61152548
  Ewald energy   TEWEN  =    206237.92948868
  -Hartree energ DENC   =   -212104.61053034
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.86955919
  PAW double counting   =     14410.58989873   -14443.81874426
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1877.97418281
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.36273441 eV

  energy without entropy =     -316.36273441  energy(sigma->0) =     -316.36273441


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




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


    POTLOK:  cpu time      0.4861: real time      0.4896
    SETDIJ:  cpu time      0.0031: real time      0.0031
     EDDAV:  cpu time     14.9848: real time     15.1201
 BZINTS: Fermi energy:   -4.057994;  160.000000 electrons
         Band energy:-0.187796E+04;  BLOECHL correction:   -0.009096
       DOS:  cpu time      0.0116: real time      0.0116
    CHARGE:  cpu time      1.1994: real time      1.2084
    MIXING:  cpu time      0.0505: real time      0.0508
    --------------------------------------------
      LOOP:  cpu time     16.7355: real time     16.8836

 eigenvalue-minimisations  :  1336
 total energy-change (2. order) :-0.2863359E-04  (-0.8901734E-08)
 number of electron     160.0000006 magnetization 
 augmentation part        4.6932594 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.998146 electrons x Angstroem
 Tr[quadrupol]      -757.207073

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.064652 eV
 added-field ion interaction         22.928157 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15858E-01    rms(broyden)= 0.15858E-01
  rms(prec ) = 0.17537E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1323
  4.4045  4.4045  2.8002  2.4094  2.4094  1.9611  1.9611  1.0053  1.0053  1.6106
  1.6106  1.1856  1.1856  1.2868  1.2868  1.4064  1.4064  1.0872  1.0872  0.9444
  0.9444  0.7198  0.7198  0.0071  0.0025  0.0025  0.8158  0.8158  0.1307  0.4990
  0.4990  0.6440  0.6440  0.7473  0.7473  0.7305  0.7305  0.3634  0.3634  0.5870
  0.5268  0.5268  0.4638

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.61197013
  Ewald energy   TEWEN  =    206237.92948868
  -Hartree energ DENC   =   -212104.62039113
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.86973622
  PAW double counting   =     14410.59328361   -14443.82211711
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1877.96498436
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.36276305 eV

  energy without entropy =     -316.36276305  energy(sigma->0) =     -316.36276305


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




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


    POTLOK:  cpu time      0.4870: real time      0.4906
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     15.1949: real time     15.3194
 BZINTS: Fermi energy:   -4.057844;  160.000000 electrons
         Band energy:-0.187796E+04;  BLOECHL correction:   -0.009052
       DOS:  cpu time      0.0112: real time      0.0113
    CHARGE:  cpu time      1.2013: real time      1.2093
    MIXING:  cpu time      0.0497: real time      0.0500
    --------------------------------------------
      LOOP:  cpu time     16.9473: real time     17.0837

 eigenvalue-minimisations  :  1380
 total energy-change (2. order) : 0.2101905E-04  (-0.8347683E-05)
 number of electron     160.0000006 magnetization 
 augmentation part        4.6901834 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.998166 electrons x Angstroem
 Tr[quadrupol]      -757.208065

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.064655 eV
 added-field ion interaction         22.928625 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33932E-01    rms(broyden)= 0.33932E-01
  rms(prec ) = 0.47012E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1210
  4.3763  4.3763  2.7264  1.2855  1.2855  2.1931  2.1931  1.9266  1.9266  1.7990
  1.7990  1.2260  1.2260  1.6016  1.6016  1.2440  1.2440  0.7149  0.7149  1.0460
  1.0460  0.9063  0.9063  0.0693  0.0006  0.0127  0.0127  0.6167  0.6167  0.1965
  0.4752  0.4752  0.7630  0.7630  0.7586  0.7586  0.6277  0.6277  0.6185  0.6185
  0.5993  0.4733  0.4733  0.4011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.61243594
  Ewald energy   TEWEN  =    206237.92948868
  -Hartree energ DENC   =   -212104.62838964
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.86993393
  PAW double counting   =     14410.59194500   -14443.82074223
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1877.95766462
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.36274203 eV

  energy without entropy =     -316.36274203  energy(sigma->0) =     -316.36274203


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




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


    POTLOK:  cpu time      0.4869: real time      0.4904
    SETDIJ:  cpu time      0.0031: real time      0.0031
     EDDAV:  cpu time     15.0295: real time     15.1529
 BZINTS: Fermi energy:   -4.057800;  160.000000 electrons
         Band energy:-0.187795E+04;  BLOECHL correction:   -0.009077
       DOS:  cpu time      0.0116: real time      0.0117
    CHARGE:  cpu time      1.1997: real time      1.2093
    MIXING:  cpu time      0.0514: real time      0.0522
    --------------------------------------------
      LOOP:  cpu time     16.7824: real time     16.9196

 eigenvalue-minimisations  :  1340
 total energy-change (2. order) :-0.1586929E-04  (-0.3889617E-07)
 number of electron     160.0000006 magnetization 
 augmentation part        4.6904666 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.998132 electrons x Angstroem
 Tr[quadrupol]      -757.209267

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.064650 eV
 added-field ion interaction         22.927846 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23491E-01    rms(broyden)= 0.23491E-01
  rms(prec ) = 0.32623E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1805
  4.7542  4.7542  2.3056  2.3056  1.2148  2.4961  2.0839  2.0839  2.1574  1.6252
  1.6252  1.2697  1.2697  1.4273  1.4273  1.1793  1.1793  0.7807  0.7807  0.4916
  0.4916  0.6203  0.6203  0.0558  0.0558  0.0004  0.0027  0.8409  0.8409  0.7188
  0.7188  0.7756  0.7756  0.6974  0.3604  0.4486  0.4486  0.5096  0.5096  0.5169

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.61166133
  Ewald energy   TEWEN  =    206237.92948868
  -Hartree energ DENC   =   -212104.63910695
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.86992781
  PAW double counting   =     14410.59333886   -14443.82217398
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1877.94614457
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.36275790 eV

  energy without entropy =     -316.36275790  energy(sigma->0) =     -316.36275790


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




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


    POTLOK:  cpu time      0.4863: real time      0.4896
    SETDIJ:  cpu time      0.0032: real time      0.0032
     EDDAV:  cpu time     14.5188: real time     14.6428
 BZINTS: Fermi energy:   -4.057960;  160.000000 electrons
         Band energy:-0.187796E+04;  BLOECHL correction:   -0.009080
       DOS:  cpu time      0.0113: real time      0.0113
    CHARGE:  cpu time      1.2003: real time      1.2101
    MIXING:  cpu time      0.0469: real time      0.0472
    --------------------------------------------
      LOOP:  cpu time     16.2667: real time     16.4041

 eigenvalue-minimisations  :  1268
 total energy-change (2. order) : 0.1783479E-04  (-0.6321116E-05)
 number of electron     160.0000006 magnetization 
 augmentation part        4.6932982 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.998090 electrons x Angstroem
 Tr[quadrupol]      -757.209590

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.064645 eV
 added-field ion interaction         22.926863 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15723E-01    rms(broyden)= 0.15723E-01
  rms(prec ) = 0.17295E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1957
  5.1424  5.1424  1.2034  2.2310  2.2310  2.4998  2.1366  2.1366  1.6199  1.6199
  1.9201  1.7300  1.7300  1.1432  1.1432  0.5598  0.5598  1.1667  1.1667  0.7702
  0.7702  0.0218  0.0044  0.0006  0.1112  0.8472  0.8472  0.3209  0.3209  0.8899
  0.8417  0.8417  0.7536  0.7536  0.5136  0.5136  0.6899  0.6899  0.4687  0.4687
  0.5020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.61068336
  Ewald energy   TEWEN  =    206237.92948868
  -Hartree energ DENC   =   -212104.62664634
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.86978418
  PAW double counting   =     14410.58176370   -14443.81056477
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1877.95749979
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.36274006 eV

  energy without entropy =     -316.36274006  energy(sigma->0) =     -316.36274006


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




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


    POTLOK:  cpu time      0.4877: real time      0.4909
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     14.8716: real time     14.9974
 BZINTS: Fermi energy:   -4.057923;  160.000000 electrons
         Band energy:-0.187796E+04;  BLOECHL correction:   -0.009088
       DOS:  cpu time      0.0114: real time      0.0114
    CHARGE:  cpu time      1.2013: real time      1.2105
    MIXING:  cpu time      0.0480: real time      0.0483
    --------------------------------------------
      LOOP:  cpu time     16.6234: real time     16.7619

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) :-0.1350167E-04  (-0.2507063E-07)
 number of electron     160.0000006 magnetization 
 augmentation part        4.6930125 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.998086 electrons x Angstroem
 Tr[quadrupol]      -757.210114

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.064644 eV
 added-field ion interaction         22.926768 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25084E-01    rms(broyden)= 0.25084E-01
  rms(prec ) = 0.30380E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2093
  5.9695  5.9695  2.8919  2.2136  2.2136  1.0014  2.0081  2.0081  1.9795  1.7779
  1.7779  1.5737  1.3504  1.3504  1.0808  1.0808  1.2486  0.3351  0.3351  0.7314
  0.7314  0.9006  0.9006  0.4812  0.4812  0.0187  0.0005  0.0046  0.8410  0.8410
  0.6852  0.6852  0.8060  0.2214  0.5346  0.5346  0.6664  0.6664  0.4108  0.4658
  0.4658  0.5491

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.61058932
  Ewald energy   TEWEN  =    206237.92948868
  -Hartree energ DENC   =   -212104.62859433
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.86984615
  PAW double counting   =     14410.58679052   -14443.81558253
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1877.95554228
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.36275356 eV

  energy without entropy =     -316.36275356  energy(sigma->0) =     -316.36275356


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




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


    POTLOK:  cpu time      0.4851: real time      0.4894
    SETDIJ:  cpu time      0.0031: real time      0.0032
     EDDAV:  cpu time     14.8462: real time     14.9795
 BZINTS: Fermi energy:   -4.057819;  160.000000 electrons
         Band energy:-0.187795E+04;  BLOECHL correction:   -0.009065
       DOS:  cpu time      0.0110: real time      0.0110
    CHARGE:  cpu time      1.2005: real time      1.2095
    MIXING:  cpu time      0.0477: real time      0.0480
    --------------------------------------------
      LOOP:  cpu time     16.5935: real time     16.7404

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) : 0.1132997E-04  (-0.2263952E-07)
 number of electron     160.0000006 magnetization 
 augmentation part        4.6932822 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.998067 electrons x Angstroem
 Tr[quadrupol]      -757.210593

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.064642 eV
 added-field ion interaction         22.926338 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16051E-01    rms(broyden)= 0.16051E-01
  rms(prec ) = 0.17636E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2170
  6.3119  6.3119  2.1165  2.1165  2.4381  2.1166  2.1166  1.8045  1.8045  1.9764
  1.9764  1.3214  1.3214  0.6059  0.6059  1.2182  1.2182  0.9240  0.9240  0.7380
  0.7380  1.0573  1.0573  0.5023  0.5023  0.0003  0.0113  0.0113  0.1532  0.1532
  0.7930  0.7930  0.5560  0.5560  0.8253  0.7496  0.7496  0.6440  0.6440  0.4653
  0.4653  0.3861  0.5522

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.61016199
  Ewald energy   TEWEN  =    206237.92948868
  -Hartree energ DENC   =   -212104.63770485
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.86986785
  PAW double counting   =     14410.59656379   -14443.82540061
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1877.94596999
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.36274223 eV

  energy without entropy =     -316.36274223  energy(sigma->0) =     -316.36274223


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




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


    POTLOK:  cpu time      0.4869: real time      0.4907
    SETDIJ:  cpu time      0.0032: real time      0.0032
     EDDAV:  cpu time     14.2559: real time     14.3736
 BZINTS: Fermi energy:   -4.057817;  160.000000 electrons
         Band energy:-0.187795E+04;  BLOECHL correction:   -0.009087
       DOS:  cpu time      0.0115: real time      0.0115
    CHARGE:  cpu time      1.1964: real time      1.2050
    MIXING:  cpu time      0.0556: real time      0.0559
    --------------------------------------------
      LOOP:  cpu time     16.0094: real time     16.1399

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) :-0.2338630E-04  (-0.1624568E-06)
 number of electron     160.0000006 magnetization 
 augmentation part        4.6904831 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.998069 electrons x Angstroem
 Tr[quadrupol]      -757.211055

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.064642 eV
 added-field ion interaction         22.926388 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23431E-01    rms(broyden)= 0.23431E-01
  rms(prec ) = 0.32541E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2506
  6.0696  6.0696  2.7607  2.7607  2.5219  2.5219  2.1446  2.1446  1.7701  1.7701
  2.0570  0.7044  0.7044  1.2067  1.2067  1.3708  1.3708  0.7495  0.7495  0.9190
  0.9190  1.1004  1.1004  0.5434  0.5434  0.0679  0.0058  0.0065  0.0006  0.7520
  0.7520  0.8317  0.8317  0.5501  0.5501  0.7886  0.7307  0.6453  0.6453  0.3108
  0.4168  0.4168  0.5160  0.4267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.61021152
  Ewald energy   TEWEN  =    206237.92948868
  -Hartree energ DENC   =   -212104.63695840
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.86988724
  PAW double counting   =     14410.59613806   -14443.82495925
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1877.94682439
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.36276562 eV

  energy without entropy =     -316.36276562  energy(sigma->0) =     -316.36276562


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




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


    POTLOK:  cpu time      0.4857: real time      0.4893
    SETDIJ:  cpu time      0.0032: real time      0.0032
     EDDAV:  cpu time     14.8517: real time     14.9939
 BZINTS: Fermi energy:   -4.057966;  160.000000 electrons
         Band energy:-0.187796E+04;  BLOECHL correction:   -0.009067
       DOS:  cpu time      0.0117: real time      0.0117
    CHARGE:  cpu time      1.1995: real time      1.2093
    MIXING:  cpu time      0.0513: real time      0.0516
    --------------------------------------------
      LOOP:  cpu time     16.6030: real time     16.7590

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) : 0.4290776E-04  (-0.1137945E-04)
 number of electron     160.0000006 magnetization 
 augmentation part        4.6933369 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.998027 electrons x Angstroem
 Tr[quadrupol]      -757.211233

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.064637 eV
 added-field ion interaction         22.925426 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15681E-01    rms(broyden)= 0.15681E-01
  rms(prec ) = 0.17179E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2691
  6.5787  6.5787  2.5331  2.5331  2.6155  2.6155  2.6386  1.0797  1.0797  1.8222
  1.4711  1.4711  0.8848  0.8848  1.0157  1.0157  1.2720  1.2162  1.2162  0.4595
  0.4595  0.0130  0.0007  0.0007  0.7753  0.7753  0.5691  0.5691  0.8312  0.8312
  0.1565  0.7451  0.6849  0.6849  0.5629  0.5629  0.2315  0.5303  0.3985  0.3985

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.60925468
  Ewald energy   TEWEN  =    206237.92948868
  -Hartree energ DENC   =   -212104.62640932
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.86977251
  PAW double counting   =     14410.58995600   -14443.81876081
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1877.95627536
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.36272271 eV

  energy without entropy =     -316.36272271  energy(sigma->0) =     -316.36272271


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




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


    POTLOK:  cpu time      0.4879: real time      0.4918
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     14.6098: real time     14.7305
 BZINTS: Fermi energy:   -4.057937;  160.000000 electrons
         Band energy:-0.187795E+04;  BLOECHL correction:   -0.009070
       DOS:  cpu time      0.0115: real time      0.0117
    CHARGE:  cpu time      1.1984: real time      1.2090
    MIXING:  cpu time      0.0453: real time      0.0465
    --------------------------------------------
      LOOP:  cpu time     16.3564: real time     16.4932

 eigenvalue-minimisations  :  1292
 total energy-change (2. order) :-0.8430714E-05  (-0.1918678E-07)
 number of electron     160.0000006 magnetization 
 augmentation part        4.6933161 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.998021 electrons x Angstroem
 Tr[quadrupol]      -757.211574

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.064636 eV
 added-field ion interaction         22.925292 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15762E-01    rms(broyden)= 0.15762E-01
  rms(prec ) = 0.17300E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3066
  6.3784  6.3784  3.0340  3.0340  2.8667  2.8667  2.1179  2.1179  2.3791  0.8456
  0.8456  1.4787  1.4787  1.4518  1.1918  1.1918  0.9370  0.9370  1.1275  0.8506
  0.8506  0.4191  0.4191  0.0096  0.0006  0.0006  0.1502  0.4920  0.4920  0.5939
  0.5939  0.8256  0.8256  0.6612  0.6612  0.7154  0.3479  0.5401  0.5401  0.4836
  0.4377

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.60912182
  Ewald energy   TEWEN  =    206237.92948868
  -Hartree energ DENC   =   -212104.62782213
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.86979762
  PAW double counting   =     14410.59359222   -14443.82239735
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1877.95476292
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.36273114 eV

  energy without entropy =     -316.36273114  energy(sigma->0) =     -316.36273114


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




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


    POTLOK:  cpu time      0.4867: real time      0.4899
    SETDIJ:  cpu time      0.0032: real time      0.0032
     EDDAV:  cpu time     15.0778: real time     15.2071
 BZINTS: Fermi energy:   -4.057940;  160.000000 electrons
         Band energy:-0.187795E+04;  BLOECHL correction:   -0.009070
       DOS:  cpu time      0.0105: real time      0.0105
    CHARGE:  cpu time      1.2041: real time      1.2141
    MIXING:  cpu time      0.0485: real time      0.0489
    --------------------------------------------
      LOOP:  cpu time     16.8305: real time     16.9736

 eigenvalue-minimisations  :  1368
 total energy-change (2. order) : 0.1432398E-05  (-0.2014639E-08)
 number of electron     160.0000006 magnetization 
 augmentation part        4.6933185 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.998010 electrons x Angstroem
 Tr[quadrupol]      -757.212092

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.064634 eV
 added-field ion interaction         22.925028 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15719E-01    rms(broyden)= 0.15719E-01
  rms(prec ) = 0.17252E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3288
  6.2670  6.2670  4.1279  4.1279  2.5388  2.5388  2.1262  2.1262  2.0748  0.9296
  0.9296  1.5808  1.5808  1.4989  1.3973  1.3973  0.9586  0.9586  0.6233  0.6233
  0.4133  0.4133  0.7983  0.7983  0.0113  0.0009  0.0009  0.1313  0.5774  0.5774
  0.9083  0.8254  0.8254  0.7172  0.6353  0.6353  0.4188  0.4188  0.5367  0.5367
  0.4180  0.5375

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.60885950
  Ewald energy   TEWEN  =    206237.92948868
  -Hartree energ DENC   =   -212104.62785051
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.86981078
  PAW double counting   =     14410.59584763   -14443.82464510
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1877.95449160
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.36272971 eV

  energy without entropy =     -316.36272971  energy(sigma->0) =     -316.36272971


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




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


    POTLOK:  cpu time      0.4854: real time      0.4893
    SETDIJ:  cpu time      0.0031: real time      0.0031
     EDDAV:  cpu time     14.6479: real time     14.7889
 BZINTS: Fermi energy:   -4.057940;  160.000000 electrons
         Band energy:-0.187795E+04;  BLOECHL correction:   -0.009068
       DOS:  cpu time      0.0115: real time      0.0116
    --------------------------------------------
      LOOP:  cpu time     15.1478: real time     15.2928

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) :-0.1249045E-06  (-0.2207576E-08)
 number of electron     160.0000006 magnetization 
 augmentation part        4.6933185 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.997998 electrons x Angstroem
 Tr[quadrupol]      -757.212598

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.064633 eV
 added-field ion interaction         22.924767 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.60859940
  Ewald energy   TEWEN  =    206237.92948868
  -Hartree energ DENC   =   -212104.62776307
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.86982387
  PAW double counting   =     14410.59705126   -14443.82584040
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1877.95434050
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.36272983 eV

  energy without entropy =     -316.36272983  energy(sigma->0) =     -316.36272983


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




 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 -62.3994       2 -60.6467       3 -61.1232       4 -59.2531       5 -58.7881
       6 -58.3230       7 -57.8579       8 -59.7180       9 -57.3923      10 -56.9285
      11 -61.5488      12 -60.1834      13 -55.8767      14 -56.4579      15 -55.9710
      16 -62.3379      17 -40.3630      18 -46.6400      19 -43.1570      20 -42.6919
      21 -39.5171      22 -46.3848      23 -44.5483      24 -42.2269      25 -41.7618
      26 -45.4210      27 -44.0878      28 -43.6218      29 -40.8320      30 -39.8868
      31 -45.0409      32 -41.2965      33 -75.1386      34 -74.7028      35 -73.7671
      36 -71.9067      37 -72.8369      38 -73.3019      39 -75.8616      40 -72.3718
      41 -70.9761      42 -71.4417      43 -70.0442      44 -70.5137      45 -69.4598
      46 -69.6120      47 -74.2310      48 -75.7919
 
 
 
 E-fermi :  -4.0579     XC(G=0):  -3.7000     alpha+bet : -2.3212

 Fermi energy:        -4.0579401818

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.1228      2.00000
      2     -24.9198      2.00000
      3     -24.3012      2.00000
      4     -23.8573      2.00000
      5     -23.3867      2.00000
      6     -22.9225      2.00000
      7     -22.4573      2.00000
      8     -21.9923      2.00000
      9     -21.5273      2.00000
     10     -21.0622      2.00000
     11     -20.5971      2.00000
     12     -20.1316      2.00000
     13     -19.6675      2.00000
     14     -19.1969      2.00000
     15     -18.7292      2.00000
     16     -18.5489      2.00000
     17     -16.8888      2.00000
     18     -16.6748      2.00000
     19     -15.9526      2.00000
     20     -15.5515      2.00000
     21     -15.0605      2.00000
     22     -14.6015      2.00000
     23     -14.1348      2.00000
     24     -13.6701      2.00000
     25     -13.2050      2.00000
     26     -12.7399      2.00000
     27     -12.2749      2.00000
     28     -11.8094      2.00000
     29     -11.5617      2.00000
     30     -11.3927      2.00000
     31     -11.3438      2.00000
     32     -11.2904      2.00000
     33     -11.0449      2.00000
     34     -10.8780      2.00000
     35     -10.8011      2.00000
     36     -10.6302      2.00000
     37     -10.6228      2.00000
     38     -10.3549      2.00000
     39     -10.3241      2.00000
     40     -10.1927      2.00000
     41     -10.1062      2.00000
     42     -10.0013      2.00000
     43      -9.8288      2.00000
     44      -9.7097      2.00000
     45      -9.6349      2.00000
     46      -9.3629      2.00000
     47      -9.2474      2.00000
     48      -9.1693      2.00000
     49      -8.8970      2.00000
     50      -8.7815      2.00000
     51      -8.7040      2.00000
     52      -8.4320      2.00000
     53      -8.3166      2.00000
     54      -8.2389      2.00000
     55      -7.9670      2.00000
     56      -7.8515      2.00000
     57      -7.7739      2.00000
     58      -7.5019      2.00000
     59      -7.3863      2.00000
     60      -7.3089      2.00000
     61      -7.0368      2.00000
     62      -6.9205      2.00000
     63      -6.8438      2.00000
     64      -6.5716      2.00000
     65      -6.4545      2.00000
     66      -6.3786      2.00000
     67      -6.1061      2.00000
     68      -5.9667      2.00000
     69      -5.9133      2.00000
     70      -5.6368      2.00000
     71      -5.4960      2.00000
     72      -5.4472      2.00000
     73      -5.1516      2.00000
     74      -4.9717      2.00000
     75      -4.7284      2.00000
     76      -4.6347      2.00000
     77      -4.4684      2.00000
     78      -4.1886      2.00000
     79      -4.0669      1.99874
     80      -4.0294     -0.08102
     81      -4.0109      0.00000
     82      -3.2492      0.00000
     83      -2.8003      0.00000
     84      -2.7900      0.00000
     85      -2.6869      0.00000
     86      -2.4681      0.00000
     87      -2.4009      0.00000
     88      -2.1922      0.00000
     89      -2.0602      0.00000
     90      -1.7644      0.00000
     91      -1.5537      0.00000
     92      -1.5439      0.00000
     93      -1.2931      0.00000
     94      -1.0521      0.00000
     95      -0.8133      0.00000
     96      -0.7583      0.00000
     97      -0.5795      0.00000
     98      -0.3765      0.00000
     99      -0.3475      0.00000
    100      -0.1121      0.00000
    101       0.1182      0.00000
    102       0.2386      0.00000
    103       0.3534      0.00000
    104       0.4029      0.00000
    105       0.5833      0.00000
    106       0.8185      0.00000
    107       0.8200      0.00000
    108       1.0483      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.1055      2.00000
      2     -24.9164      2.00000
      3     -24.2910      2.00000
      4     -23.8484      2.00000
      5     -23.3775      2.00000
      6     -22.9134      2.00000
      7     -22.4482      2.00000
      8     -21.9832      2.00000
      9     -21.5182      2.00000
     10     -21.0531      2.00000
     11     -20.5880      2.00000
     12     -20.1225      2.00000
     13     -19.6584      2.00000
     14     -19.1878      2.00000
     15     -18.7169      2.00000
     16     -18.5481      2.00000
     17     -16.8663      2.00000
     18     -16.6624      2.00000
     19     -15.9399      2.00000
     20     -15.5397      2.00000
     21     -15.0487      2.00000
     22     -14.5897      2.00000
     23     -14.1230      2.00000
     24     -13.6583      2.00000
     25     -13.1932      2.00000
     26     -12.7282      2.00000
     27     -12.2631      2.00000
     28     -11.7976      2.00000
     29     -11.5806      2.00000
     30     -11.3321      2.00000
     31     -11.3288      2.00000
     32     -11.3037      2.00000
     33     -11.1193      2.00000
     34     -10.8662      2.00000
     35     -10.7878      2.00000
     36     -10.7401      2.00000
     37     -10.6422      2.00000
     38     -10.3428      2.00000
     39     -10.2969      2.00000
     40     -10.2155      2.00000
     41     -10.1923      2.00000
     42      -9.9906      2.00000
     43      -9.8111      2.00000
     44      -9.7326      2.00000
     45      -9.7242      2.00000
     46      -9.3463      2.00000
     47      -9.2694      2.00000
     48      -9.2586      2.00000
     49      -8.8806      2.00000
     50      -8.8037      2.00000
     51      -8.7933      2.00000
     52      -8.4156      2.00000
     53      -8.3388      2.00000
     54      -8.3282      2.00000
     55      -7.9506      2.00000
     56      -7.8737      2.00000
     57      -7.8632      2.00000
     58      -7.4856      2.00000
     59      -7.4085      2.00000
     60      -7.3982      2.00000
     61      -7.0205      2.00000
     62      -6.9428      2.00000
     63      -6.9330      2.00000
     64      -6.5553      2.00000
     65      -6.4771      2.00000
     66      -6.4679      2.00000
     67      -6.0899      2.00000
     68      -6.0035      2.00000
     69      -5.9895      2.00000
     70      -5.6223      2.00000
     71      -5.5379      2.00000
     72      -5.5173      2.00000
     73      -5.1414      2.00000
     74      -5.0634      2.00000
     75      -4.8071      2.00000
     76      -4.6274      2.00000
     77      -4.5476      2.00000
     78      -4.1758      2.00000
     79      -4.1134      2.00208
     80      -4.0887      2.05716
     81      -3.9246     -0.06335
     82      -3.1770      0.00000
     83      -3.1713      0.00000
     84      -2.8290      0.00000
     85      -2.7178      0.00000
     86      -2.2206      0.00000
     87      -2.1334      0.00000
     88      -2.0777      0.00000
     89      -1.9875      0.00000
     90      -1.8194      0.00000
     91      -1.6846      0.00000
     92      -1.5858      0.00000
     93      -1.2182      0.00000
     94      -1.1902      0.00000
     95      -1.0983      0.00000
     96      -0.7531      0.00000
     97      -0.6291      0.00000
     98      -0.4023      0.00000
     99      -0.2869      0.00000
    100      -0.1624      0.00000
    101       0.0399      0.00000
    102       0.1782      0.00000
    103       0.3029      0.00000
    104       0.6117      0.00000
    105       0.6433      0.00000
    106       0.7680      0.00000
    107       0.8337      0.00000
    108       1.1084      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.0758      2.00000
      2     -24.9125      2.00000
      3     -24.2743      2.00000
      4     -23.8340      2.00000
      5     -23.3626      2.00000
      6     -22.8986      2.00000
      7     -22.4334      2.00000
      8     -21.9684      2.00000
      9     -21.5034      2.00000
     10     -21.0383      2.00000
     11     -20.5732      2.00000
     12     -20.1077      2.00000
     13     -19.6437      2.00000
     14     -19.1731      2.00000
     15     -18.6958      2.00000
     16     -18.5478      2.00000
     17     -16.8291      2.00000
     18     -16.6423      2.00000
     19     -15.9194      2.00000
     20     -15.5210      2.00000
     21     -15.0298      2.00000
     22     -14.5710      2.00000
     23     -14.1043      2.00000
     24     -13.6396      2.00000
     25     -13.1745      2.00000
     26     -12.7094      2.00000
     27     -12.2444      2.00000
     28     -11.7789      2.00000
     29     -11.6296      2.00000
     30     -11.4238      2.00000
     31     -11.3133      2.00000
     32     -11.2052      2.00000
     33     -11.1070      2.00000
     34     -10.8814      2.00000
     35     -10.8476      2.00000
     36     -10.8234      2.00000
     37     -10.6879      2.00000
     38     -10.3233      2.00000
     39     -10.3179      2.00000
     40     -10.2613      2.00000
     41     -10.2407      2.00000
     42      -9.9743      2.00000
     43      -9.8481      2.00000
     44      -9.7876      2.00000
     45      -9.7788      2.00000
     46      -9.3813      2.00000
     47      -9.3187      2.00000
     48      -9.3174      2.00000
     49      -8.9158      2.00000
     50      -8.8542      2.00000
     51      -8.8513      2.00000
     52      -8.4508      2.00000
     53      -8.3890      2.00000
     54      -8.3865      2.00000
     55      -7.9858      2.00000
     56      -7.9240      2.00000
     57      -7.9214      2.00000
     58      -7.5208      2.00000
     59      -7.4590      2.00000
     60      -7.4562      2.00000
     61      -7.0557      2.00000
     62      -6.9939      2.00000
     63      -6.9905      2.00000
     64      -6.5906      2.00000
     65      -6.5288      2.00000
     66      -6.5252      2.00000
     67      -6.1249      2.00000
     68      -6.0633      2.00000
     69      -6.0415      2.00000
     70      -5.6600      2.00000
     71      -5.5983      2.00000
     72      -5.5654      2.00000
     73      -5.1881      2.00000
     74      -5.1255      2.00000
     75      -4.9507      2.00000
     76      -4.6670      2.00000
     77      -4.6013      2.00000
     78      -4.2057      2.00000
     79      -4.1759      2.00000
     80      -4.1313      2.00000
     81      -4.1312      1.65304
     82      -3.3948      0.00000
     83      -3.0391      0.00000
     84      -2.7940      0.00000
     85      -2.7024      0.00000
     86      -2.3696      0.00000
     87      -2.2055      0.00000
     88      -2.0968      0.00000
     89      -1.7000      0.00000
     90      -1.6594      0.00000
     91      -1.2427      0.00000
     92      -1.1738      0.00000
     93      -1.1267      0.00000
     94      -1.0741      0.00000
     95      -0.8094      0.00000
     96      -0.7697      0.00000
     97      -0.7108      0.00000
     98      -0.4178      0.00000
     99      -0.3047      0.00000
    100      -0.2446      0.00000
    101      -0.0405      0.00000
    102       0.1606      0.00000
    103       0.2203      0.00000
    104       0.2942      0.00000
    105       0.6255      0.00000
    106       0.6854      0.00000
    107       0.6893      0.00000
    108       0.7891      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.1129      2.00000
      2     -24.9237      2.00000
      3     -24.2984      2.00000
      4     -23.8557      2.00000
      5     -23.3849      2.00000
      6     -22.9207      2.00000
      7     -22.4555      2.00000
      8     -21.9905      2.00000
      9     -21.5255      2.00000
     10     -21.0604      2.00000
     11     -20.5953      2.00000
     12     -20.1298      2.00000
     13     -19.6657      2.00000
     14     -19.1952      2.00000
     15     -18.7240      2.00000
     16     -18.5545      2.00000
     17     -16.8841      2.00000
     18     -16.6824      2.00000
     19     -15.9610      2.00000
     20     -15.5610      2.00000
     21     -15.0699      2.00000
     22     -14.6110      2.00000
     23     -14.1442      2.00000
     24     -13.6796      2.00000
     25     -13.2145      2.00000
     26     -12.7494      2.00000
     27     -12.2844      2.00000
     28     -11.8189      2.00000
     29     -11.6548      2.00000
     30     -11.3599      2.00000
     31     -11.3533      2.00000
     32     -11.2376      2.00000
     33     -11.0020      2.00000
     34     -10.8875      2.00000
     35     -10.7855      2.00000
     36     -10.6803      2.00000
     37     -10.6455      2.00000
     38     -10.3638      2.00000
     39     -10.2748      2.00000
     40     -10.2268      2.00000
     41     -10.0967      2.00000
     42     -10.0111      2.00000
     43      -9.7932      2.00000
     44      -9.7485      2.00000
     45      -9.6342      2.00000
     46      -9.3276      2.00000
     47      -9.2838      2.00000
     48      -9.1673      2.00000
     49      -8.8621      2.00000
     50      -8.8183      2.00000
     51      -8.7023      2.00000
     52      -8.3970      2.00000
     53      -8.3533      2.00000
     54      -8.2372      2.00000
     55      -7.9320      2.00000
     56      -7.8882      2.00000
     57      -7.7722      2.00000
     58      -7.4669      2.00000
     59      -7.4231      2.00000
     60      -7.3072      2.00000
     61      -7.0015      2.00000
     62      -6.9576      2.00000
     63      -6.8421      2.00000
     64      -6.5362      2.00000
     65      -6.4919      2.00000
     66      -6.3770      2.00000
     67      -6.0643      2.00000
     68      -6.0122      2.00000
     69      -5.9115      2.00000
     70      -5.5946      2.00000
     71      -5.5388      2.00000
     72      -5.4461      2.00000
     73      -5.1109      2.00000
     74      -4.9720      2.00000
     75      -4.8679      2.00000
     76      -4.5524      2.00000
     77      -4.4649      2.00000
     78      -4.1855      2.00000
     79      -4.0578      1.99534
     80      -4.0576      1.43820
     81      -4.0568      0.00000
     82      -3.3577      0.00000
     83      -2.8799      0.00000
     84      -2.7719      0.00000
     85      -2.4341      0.00000
     86      -2.3195      0.00000
     87      -2.2170      0.00000
     88      -2.0840      0.00000
     89      -1.9230      0.00000
     90      -1.7798      0.00000
     91      -1.7315      0.00000
     92      -1.3226      0.00000
     93      -1.3034      0.00000
     94      -1.2520      0.00000
     95      -0.8425      0.00000
     96      -0.7833      0.00000
     97      -0.5344      0.00000
     98      -0.3779      0.00000
     99      -0.3169      0.00000
    100      -0.1358      0.00000
    101       0.0879      0.00000
    102       0.1491      0.00000
    103       0.3763      0.00000
    104       0.5528      0.00000
    105       0.6128      0.00000
    106       0.6309      0.00000
    107       0.7062      0.00000
    108       1.0179      0.00000

 k-point     5 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.0981      2.00000
      2     -24.9189      2.00000
      3     -24.2886      2.00000
      4     -23.8469      2.00000
      5     -23.3758      2.00000
      6     -22.9117      2.00000
      7     -22.4465      2.00000
      8     -21.9815      2.00000
      9     -21.5165      2.00000
     10     -21.0514      2.00000
     11     -20.5863      2.00000
     12     -20.1208      2.00000
     13     -19.6568      2.00000
     14     -19.1861      2.00000
     15     -18.7127      2.00000
     16     -18.5516      2.00000
     17     -16.8614      2.00000
     18     -16.6637      2.00000
     19     -15.9412      2.00000
     20     -15.5418      2.00000
     21     -15.0506      2.00000
     22     -14.5917      2.00000
     23     -14.1250      2.00000
     24     -13.6603      2.00000
     25     -13.1952      2.00000
     26     -12.7302      2.00000
     27     -12.2651      2.00000
     28     -11.7996      2.00000
     29     -11.6055      2.00000
     30     -11.3900      2.00000
     31     -11.3361      2.00000
     32     -11.3341      2.00000
     33     -11.0395      2.00000
     34     -10.8682      2.00000
     35     -10.7994      2.00000
     36     -10.7680      2.00000
     37     -10.6614      2.00000
     38     -10.3444      2.00000
     39     -10.3194      2.00000
     40     -10.2345      2.00000
     41     -10.1701      2.00000
     42      -9.9932      2.00000
     43      -9.8275      2.00000
     44      -9.7493      2.00000
     45      -9.7158      2.00000
     46      -9.3622      2.00000
     47      -9.2866      2.00000
     48      -9.2476      2.00000
     49      -8.8964      2.00000
     50      -8.8208      2.00000
     51      -8.7827      2.00000
     52      -8.4314      2.00000
     53      -8.3559      2.00000
     54      -8.3176      2.00000
     55      -7.9663      2.00000
     56      -7.8908      2.00000
     57      -7.8526      2.00000
     58      -7.5013      2.00000
     59      -7.4256      2.00000
     60      -7.3876      2.00000
     61      -7.0362      2.00000
     62      -6.9599      2.00000
     63      -6.9225      2.00000
     64      -6.5709      2.00000
     65      -6.4943      2.00000
     66      -6.4574      2.00000
     67      -6.1043      2.00000
     68      -6.0099      2.00000
     69      -5.9917      2.00000
     70      -5.6350      2.00000
     71      -5.5375      2.00000
     72      -5.5264      2.00000
     73      -5.1494      2.00000
     74      -5.0559      2.00000
     75      -4.8552      2.00000
     76      -4.6278      2.00000
     77      -4.5357      2.00000
     78      -4.1768      2.00000
     79      -4.1075      2.00114
     80      -4.0772      2.05368
     81      -3.9248     -0.03156
     82      -3.2884      0.00000
     83      -3.0288      0.00000
     84      -2.8720      0.00000
     85      -2.7525      0.00000
     86      -2.2262      0.00000
     87      -2.1082      0.00000
     88      -1.9076      0.00000
     89      -1.7896      0.00000
     90      -1.6425      0.00000
     91      -1.6063      0.00000
     92      -1.5435      0.00000
     93      -1.2814      0.00000
     94      -1.1189      0.00000
     95      -0.9484      0.00000
     96      -0.8203      0.00000
     97      -0.6476      0.00000
     98      -0.3544      0.00000
     99      -0.1989      0.00000
    100      -0.1801      0.00000
    101       0.1103      0.00000
    102       0.1905      0.00000
    103       0.2854      0.00000
    104       0.5759      0.00000
    105       0.7484      0.00000
    106       0.7569      0.00000
    107       0.9488      0.00000
    108       1.0403      0.00000

 k-point     6 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.0733      2.00000
      2     -24.9117      2.00000
      3     -24.2726      2.00000
      4     -23.8324      2.00000
      5     -23.3610      2.00000
      6     -22.8970      2.00000
      7     -22.4318      2.00000
      8     -21.9668      2.00000
      9     -21.5018      2.00000
     10     -21.0367      2.00000
     11     -20.5716      2.00000
     12     -20.1061      2.00000
     13     -19.6421      2.00000
     14     -19.1715      2.00000
     15     -18.6938      2.00000
     16     -18.5475      2.00000
     17     -16.8239      2.00000
     18     -16.6330      2.00000
     19     -15.9087      2.00000
     20     -15.5105      2.00000
     21     -15.0191      2.00000
     22     -14.5603      2.00000
     23     -14.0936      2.00000
     24     -13.6289      2.00000
     25     -13.1638      2.00000
     26     -12.6988      2.00000
     27     -12.2337      2.00000
     28     -11.7682      2.00000
     29     -11.6151      2.00000
     30     -11.4697      2.00000
     31     -11.3408      2.00000
     32     -11.3027      2.00000
     33     -11.1806      2.00000
     34     -10.8636      2.00000
     35     -10.8493      2.00000
     36     -10.8369      2.00000
     37     -10.6752      2.00000
     38     -10.3853      2.00000
     39     -10.3125      2.00000
     40     -10.2884      2.00000
     41     -10.2364      2.00000
     42      -9.9646      2.00000
     43      -9.8905      2.00000
     44      -9.8200      2.00000
     45      -9.7611      2.00000
     46      -9.4265      2.00000
     47      -9.3520      2.00000
     48      -9.2981      2.00000
     49      -8.9605      2.00000
     50      -8.8869      2.00000
     51      -8.8325      2.00000
     52      -8.4955      2.00000
     53      -8.4218      2.00000
     54      -8.3675      2.00000
     55      -8.0305      2.00000
     56      -7.9568      2.00000
     57      -7.9025      2.00000
     58      -7.5654      2.00000
     59      -7.4918      2.00000
     60      -7.4373      2.00000
     61      -7.1003      2.00000
     62      -7.0267      2.00000
     63      -6.9717      2.00000
     64      -6.6352      2.00000
     65      -6.5615      2.00000
     66      -6.5064      2.00000
     67      -6.1696      2.00000
     68      -6.0956      2.00000
     69      -6.0229      2.00000
     70      -5.7016      2.00000
     71      -5.6283      2.00000
     72      -5.5479      2.00000
     73      -5.2230      2.00000
     74      -5.1532      2.00000
     75      -4.9177      2.00000
     76      -4.7040      2.00000
     77      -4.5891      2.00000
     78      -4.1805      2.00000
     79      -4.1554      2.00000
     80      -4.1243      2.01094
     81      -4.0125      0.13589
     82      -3.3855      0.00000
     83      -3.1689      0.00000
     84      -2.9049      0.00000
     85      -2.5177      0.00000
     86      -2.3215      0.00000
     87      -2.1455      0.00000
     88      -1.9544      0.00000
     89      -1.8376      0.00000
     90      -1.4588      0.00000
     91      -1.3545      0.00000
     92      -1.1359      0.00000
     93      -0.9859      0.00000
     94      -0.8850      0.00000
     95      -0.8744      0.00000
     96      -0.5607      0.00000
     97      -0.5200      0.00000
     98      -0.4160      0.00000
     99      -0.1879      0.00000
    100      -0.0556      0.00000
    101       0.0496      0.00000
    102       0.2071      0.00000
    103       0.4093      0.00000
    104       0.4255      0.00000
    105       0.5158      0.00000
    106       0.8754      0.00000
    107       0.9518      0.00000
    108       0.9816      0.00000

 k-point     7 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.0954      2.00000
      2     -24.9316      2.00000
      3     -24.2937      2.00000
      4     -23.8533      2.00000
      5     -23.3819      2.00000
      6     -22.9179      2.00000
      7     -22.4527      2.00000
      8     -21.9877      2.00000
      9     -21.5227      2.00000
     10     -21.0576      2.00000
     11     -20.5925      2.00000
     12     -20.1270      2.00000
     13     -19.6630      2.00000
     14     -19.1924      2.00000
     15     -18.7146      2.00000
     16     -18.5644      2.00000
     17     -16.8765      2.00000
     18     -16.6949      2.00000
     19     -15.9746      2.00000
     20     -15.5764      2.00000
     21     -15.0852      2.00000
     22     -14.6264      2.00000
     23     -14.1597      2.00000
     24     -13.6950      2.00000
     25     -13.2299      2.00000
     26     -12.7649      2.00000
     27     -12.2998      2.00000
     28     -11.8343      2.00000
     29     -11.6930      2.00000
     30     -11.4610      2.00000
     31     -11.3687      2.00000
     32     -11.1211      2.00000
     33     -10.9100      2.00000
     34     -10.9030      2.00000
     35     -10.7547      2.00000
     36     -10.7312      2.00000
     37     -10.6943      2.00000
     38     -10.3783      2.00000
     39     -10.3214      2.00000
     40     -10.1745      2.00000
     41     -10.0786      2.00000
     42     -10.0270      2.00000
     43      -9.8359      2.00000
     44      -9.7069      2.00000
     45      -9.6344      2.00000
     46      -9.3741      2.00000
     47      -9.2400      2.00000
     48      -9.1638      2.00000
     49      -8.9081      2.00000
     50      -8.7747      2.00000
     51      -8.6996      2.00000
     52      -8.4432      2.00000
     53      -8.3096      2.00000
     54      -8.2345      2.00000
     55      -7.9781      2.00000
     56      -7.8446      2.00000
     57      -7.7695      2.00000
     58      -7.5130      2.00000
     59      -7.3796      2.00000
     60      -7.3044      2.00000
     61      -7.0473      2.00000
     62      -6.9145      2.00000
     63      -6.8393      2.00000
     64      -6.5819      2.00000
     65      -6.4493      2.00000
     66      -6.3742      2.00000
     67      -6.0985      2.00000
     68      -5.9837      2.00000
     69      -5.9087      2.00000
     70      -5.6211      2.00000
     71      -5.5184      2.00000
     72      -5.4441      2.00000
     73      -5.0569      2.00000
     74      -4.9988      2.00000
     75      -4.9727      2.00000
     76      -4.5179      2.00000
     77      -4.4550      2.00000
     78      -4.2412      2.00000
     79      -4.1799      2.00061
     80      -4.1053      2.31534
     81      -4.0416      0.00000
     82      -3.1961      0.00000
     83      -2.7881      0.00000
     84      -2.7136      0.00000
     85      -2.5005      0.00000
     86      -2.4516      0.00000
     87      -2.0016      0.00000
     88      -1.8021      0.00000
     89      -1.6337      0.00000
     90      -1.5156      0.00000
     91      -1.4010      0.00000
     92      -1.3710      0.00000
     93      -1.1940      0.00000
     94      -1.0443      0.00000
     95      -0.8890      0.00000
     96      -0.8439      0.00000
     97      -0.5721      0.00000
     98      -0.4817      0.00000
     99      -0.4265      0.00000
    100      -0.1368      0.00000
    101      -0.1081      0.00000
    102       0.0394      0.00000
    103       0.0630      0.00000
    104       0.1740      0.00000
    105       0.3517      0.00000
    106       0.3661      0.00000
    107       0.5043      0.00000
    108       0.7500      0.00000

 k-point     8 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.0854      2.00000
      2     -24.9235      2.00000
      3     -24.2846      2.00000
      4     -23.8444      2.00000
      5     -23.3730      2.00000
      6     -22.9090      2.00000
      7     -22.4437      2.00000
      8     -21.9788      2.00000
      9     -21.5137      2.00000
     10     -21.0486      2.00000
     11     -20.5836      2.00000
     12     -20.1180      2.00000
     13     -19.6541      2.00000
     14     -19.1834      2.00000
     15     -18.7055      2.00000
     16     -18.5577      2.00000
     17     -16.8534      2.00000
     18     -16.6660      2.00000
     19     -15.9434      2.00000
     20     -15.5452      2.00000
     21     -15.0539      2.00000
     22     -14.5952      2.00000
     23     -14.1284      2.00000
     24     -13.6637      2.00000
     25     -13.1986      2.00000
     26     -12.7336      2.00000
     27     -12.2685      2.00000
     28     -11.8030      2.00000
     29     -11.6593      2.00000
     30     -11.4694      2.00000
     31     -11.3375      2.00000
     32     -11.2560      2.00000
     33     -11.1023      2.00000
     34     -10.8717      2.00000
     35     -10.8071      2.00000
     36     -10.7637      2.00000
     37     -10.6993      2.00000
     38     -10.3471      2.00000
     39     -10.3318      2.00000
     40     -10.2381      2.00000
     41     -10.1892      2.00000
     42      -9.9977      2.00000
     43      -9.8410      2.00000
     44      -9.7580      2.00000
     45      -9.7293      2.00000
     46      -9.3787      2.00000
     47      -9.2922      2.00000
     48      -9.2609      2.00000
     49      -8.9126      2.00000
     50      -8.8267      2.00000
     51      -8.7962      2.00000
     52      -8.4477      2.00000
     53      -8.3617      2.00000
     54      -8.3311      2.00000
     55      -7.9826      2.00000
     56      -7.8966      2.00000
     57      -7.8661      2.00000
     58      -7.5175      2.00000
     59      -7.4315      2.00000
     60      -7.4010      2.00000
     61      -7.0521      2.00000
     62      -6.9662      2.00000
     63      -6.9359      2.00000
     64      -6.5869      2.00000
     65      -6.5009      2.00000
     66      -6.4707      2.00000
     67      -6.1126      2.00000
     68      -6.0282      2.00000
     69      -6.0028      2.00000
     70      -5.6399      2.00000
     71      -5.5575      2.00000
     72      -5.5359      2.00000
     73      -5.1395      2.00000
     74      -5.0723      2.00000
     75      -4.9343      2.00000
     76      -4.6052      2.00000
     77      -4.5216      2.00000
     78      -4.1812      2.00000
     79      -4.1077      2.00013
     80      -4.0554      1.56629
     81      -4.0268      0.00000
     82      -3.2680      0.00000
     83      -3.0024      0.00000
     84      -2.8213      0.00000
     85      -2.4749      0.00000
     86      -2.2748      0.00000
     87      -2.1711      0.00000
     88      -1.8086      0.00000
     89      -1.7070      0.00000
     90      -1.3984      0.00000
     91      -1.2801      0.00000
     92      -1.2181      0.00000
     93      -1.1405      0.00000
     94      -0.8755      0.00000
     95      -0.8423      0.00000
     96      -0.7530      0.00000
     97      -0.5803      0.00000
     98      -0.3742      0.00000
     99      -0.2845      0.00000
    100      -0.1352      0.00000
    101       0.0890      0.00000
    102       0.1806      0.00000
    103       0.1980      0.00000
    104       0.3997      0.00000
    105       0.5552      0.00000
    106       0.6003      0.00000
    107       0.6468      0.00000
    108       0.7192      0.00000

 k-point     9 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.0691      2.00000
      2     -24.9103      2.00000
      3     -24.2698      2.00000
      4     -23.8299      2.00000
      5     -23.3584      2.00000
      6     -22.8944      2.00000
      7     -22.4292      2.00000
      8     -21.9642      2.00000
      9     -21.4992      2.00000
     10     -21.0341      2.00000
     11     -20.5690      2.00000
     12     -20.1035      2.00000
     13     -19.6395      2.00000
     14     -19.1689      2.00000
     15     -18.6906      2.00000
     16     -18.5469      2.00000
     17     -16.8155      2.00000
     18     -16.6179      2.00000
     19     -15.8911      2.00000
     20     -15.4932      2.00000
     21     -15.0015      2.00000
     22     -14.5428      2.00000
     23     -14.0760      2.00000
     24     -13.6114      2.00000
     25     -13.1463      2.00000
     26     -12.6812      2.00000
     27     -12.2162      2.00000
     28     -11.7507      2.00000
     29     -11.6150      2.00000
     30     -11.5817      2.00000
     31     -11.4295      2.00000
     32     -11.2851      2.00000
     33     -11.2811      2.00000
     34     -10.9371      2.00000
     35     -10.8911      2.00000
     36     -10.8194      2.00000
     37     -10.6274      2.00000
     38     -10.4586      2.00000
     39     -10.3910      2.00000
     40     -10.2947      2.00000
     41     -10.1908      2.00000
     42      -9.9612      2.00000
     43      -9.9488      2.00000
     44      -9.9008      2.00000
     45      -9.7077      2.00000
     46      -9.4932      2.00000
     47      -9.4330      2.00000
     48      -9.2454      2.00000
     49      -9.0273      2.00000
     50      -8.9675      2.00000
     51      -8.7794      2.00000
     52      -8.5623      2.00000
     53      -8.5024      2.00000
     54      -8.3145      2.00000
     55      -8.0972      2.00000
     56      -8.0374      2.00000
     57      -7.8495      2.00000
     58      -7.6322      2.00000
     59      -7.5723      2.00000
     60      -7.3843      2.00000
     61      -7.1671      2.00000
     62      -7.1072      2.00000
     63      -6.9187      2.00000
     64      -6.7018      2.00000
     65      -6.6420      2.00000
     66      -6.4533      2.00000
     67      -6.2358      2.00000
     68      -6.1759      2.00000
     69      -5.9688      2.00000
     70      -5.7644      2.00000
     71      -5.7051      2.00000
     72      -5.4969      2.00000
     73      -5.2719      2.00000
     74      -5.2236      2.00000
     75      -4.8266      2.00000
     76      -4.7428      2.00000
     77      -4.6191      2.00000
     78      -4.1677      2.00000
     79      -4.1154      2.00000
     80      -4.1030      2.08487
     81      -3.7792      0.00000
     82      -3.5847      0.00000
     83      -3.1203      0.00000
     84      -2.9696      0.00000
     85      -2.4032      0.00000
     86      -2.3404      0.00000
     87      -1.9042      0.00000
     88      -1.8007      0.00000
     89      -1.6506      0.00000
     90      -1.4202      0.00000
     91      -1.3964      0.00000
     92      -1.2808      0.00000
     93      -0.9370      0.00000
     94      -0.8043      0.00000
     95      -0.4701      0.00000
     96      -0.3446      0.00000
     97      -0.3306      0.00000
     98      -0.0025      0.00000
     99       0.1029      0.00000
    100       0.1349      0.00000
    101       0.3352      0.00000
    102       0.4631      0.00000
    103       0.4731      0.00000
    104       0.6003      0.00000
    105       0.9282      0.00000
    106       0.9908      0.00000
    107       1.0557      0.00000
    108       1.0674      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
 10.482  13.945   0.000  -0.003  -0.000  -0.000   0.013   0.000
 13.945  18.552   0.000  -0.004  -0.000  -0.000   0.018   0.000
  0.000   0.000  -4.559  -0.000   0.000   8.916   0.000  -0.000
 -0.003  -0.004  -0.000  -4.593  -0.000   0.000   8.970   0.000
 -0.000  -0.000   0.000  -0.000  -4.558  -0.000   0.000   8.916
 -0.000  -0.000   8.916   0.000  -0.000 -19.587  -0.000   0.000
  0.013   0.018   0.000   8.970   0.000  -0.000 -19.671  -0.000
  0.000   0.000  -0.000   0.000   8.916   0.000  -0.000 -19.587
 total augmentation occupancy for first ion, spin component:           1
  8.663  -3.905   0.000  -1.186   0.000   0.000  -0.220   0.000
 -3.905   1.877   0.000   0.724   0.000   0.000   0.133   0.000
  0.000   0.000   1.231   0.000   0.000   0.074   0.000   0.000
 -1.186   0.724   0.000   2.306   0.000   0.000   0.247   0.000
  0.000   0.000   0.000   0.000   1.231   0.000   0.000   0.074
  0.000   0.000   0.074   0.000   0.000   0.005   0.000   0.000
 -0.220   0.133   0.000   0.247   0.000   0.000   0.030   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      1.1994: real time      1.2083
    FORLOC:  cpu time      0.1391: real time      0.1397
    FORNL :  cpu time      4.6344: real time      4.6701
    STRESS:  cpu time     18.8483: real time     18.9945
    FORCOR:  cpu time      0.5530: real time      0.5566
    FORHAR:  cpu time      0.2491: real time      0.2509
    MIXING:  cpu time      0.0505: real time      0.0507
    OFIELD:  cpu time      0.0002: 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)   -3.10647

 E6    (eV) :    -2.3230
 E8    (eV) :    -0.7835
 % E8        : 25.22
    FORVDW:  cpu time      0.2636: real time      0.2650

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    81.74847    81.74847    81.74847
  Ewald  206992.13251207094.83526************    -0.00000    -0.00000     0.00000
  Hartree209776.17702209835.19929************    -0.00000    -0.00000    -0.00000
  E(xc)    -626.08882  -625.74831  -602.67639     0.00000    -0.00000    -0.00000
  Local  ************************413881.46717     0.00000     0.00000     0.00000
  n-local  -221.38900  -221.92974  -307.77838    -0.27953    -0.00000     0.00000
  augment     9.06554     9.15095     8.49215     0.00000    -0.00000     0.00000
  Kinetic  2797.19422  2799.08199  2314.83600     2.52781     0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -3.98907    -3.88203    -3.27926    -0.00000    -0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -1.04987    -0.82956     5.54300     0.00000     0.00000     0.00000
  in kB      -1.20645    -0.95329     6.36971     0.00000     0.00000     0.00000
  external pressure =        1.40 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     1394.23
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
     0.000000000  0.000000000 72.939093624     0.000000000  0.000000000  0.013710069

  length of vectors
     4.018630062  4.756604528 72.939093624     0.248841019  0.210234001  0.013710069


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.415E-14 -.115E-12 -.165E+04   -.430E-14 0.115E-14 0.165E+04   -.918E-26 0.254E-26 -.320E+01   0.861E-13 -.116E-12 -.167E+00
   0.122E-14 -.163E-12 -.886E+03   -.302E-14 -.176E-14 0.893E+03   -.972E-27 -.126E-27 -.612E+01   0.714E-13 -.101E-12 -.980E+00
   0.491E-13 0.723E-13 -.109E+04   -.580E-14 -.179E-14 0.110E+04   -.133E-27 -.553E-27 -.606E+01   -.110E-12 0.120E-12 -.975E+00
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   0.344E-13 -.698E-13 -.684E+03   -.583E-14 -.386E-15 0.691E+03   -.670E-27 -.126E-27 -.611E+01   -.711E-13 0.883E-13 -.979E+00
   0.437E-13 0.455E-13 0.132E+04   -.491E-14 -.108E-14 -.131E+04   0.440E-26 0.158E-25 -.577E+01   -.173E-13 -.409E-13 -.101E+01
   0.512E-13 0.395E-12 0.935E+03   -.387E-14 -.189E-14 -.928E+03   0.581E-27 -.830E-27 -.612E+01   -.214E-13 0.685E-13 -.986E+00
   0.186E-14 -.491E-12 0.114E+04   -.138E-14 -.899E-15 -.113E+04   -.137E-27 0.372E-27 -.598E+01   -.658E-13 0.171E-13 -.900E+00
   0.412E-13 -.539E-13 -.150E+04   0.140E-15 -.183E-14 0.151E+04   0.248E-25 -.205E-26 -.452E+01   -.309E-13 -.254E-13 -.783E+00
   0.905E-14 0.179E-12 0.208E+03   -.213E-14 0.437E-16 -.202E+03   0.868E-28 0.278E-27 -.601E+01   -.713E-14 0.153E-14 -.246E+00
   -.935E-16 -.299E-13 -.424E+03   0.121E-15 0.240E-18 0.429E+03   -.123E-26 0.144E-27 -.588E+01   0.153E-13 -.137E-13 0.848E-01
   0.605E-14 -.598E-13 -.950E+02   -.911E-15 0.192E-15 0.101E+03   -.708E-28 -.209E-27 -.601E+01   -.236E-13 -.184E-13 -.245E+00
   0.267E-15 0.149E-13 -.444E+02   -.166E-14 0.185E-15 0.505E+02   0.170E-28 0.467E-29 -.601E+01   0.845E-14 0.307E-13 -.245E+00
   0.215E-14 0.418E-13 0.308E+03   0.307E-15 0.972E-16 -.302E+03   -.857E-28 0.462E-27 -.603E+01   -.109E-14 -.502E-15 -.280E+00
   0.108E-14 -.598E-14 -.407E+03   -.109E-14 -.246E-15 0.413E+03   0.471E-27 0.455E-27 -.591E+01   -.630E-14 0.723E-14 -.133E+00
   -.186E-14 -.143E-12 -.247E+03   -.104E-14 -.310E-16 0.253E+03   -.427E-28 -.875E-29 -.601E+01   0.705E-14 -.261E-13 -.245E+00
   0.603E-14 -.202E-12 0.613E+01   -.444E-16 0.101E-16 -.997E-01   0.293E-28 -.624E-29 -.601E+01   0.263E-14 0.175E-15 -.245E+00
   0.133E-14 0.291E-13 0.567E+02   0.781E-15 0.143E-15 -.507E+02   0.586E-28 -.653E-28 -.601E+01   -.141E-13 -.116E-13 -.245E+00
   0.347E-15 -.179E-13 -.348E+03   -.232E-14 0.341E-15 0.354E+03   0.189E-28 0.620E-28 -.601E+01   -.667E-14 0.233E-13 -.241E+00
   0.860E-14 0.108E-12 -.196E+03   0.960E-15 0.197E-15 0.202E+03   0.929E-29 -.546E-28 -.601E+01   -.261E-13 0.292E-13 -.245E+00
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   0.724E-13 0.484E-12 -.408E+03   -.255E-15 0.256E-14 0.371E+03   -.133E-27 -.332E-26 0.382E+02   -.271E-14 0.219E-13 -.122E+01
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   0.623E-13 0.831E-12 0.974E+02   0.204E-14 0.308E-14 -.134E+03   0.758E-28 0.329E-26 0.382E+02   -.782E-13 -.225E-12 -.122E+01
   -.279E-14 -.419E-13 -.155E+03   0.103E-13 -.148E-14 0.119E+03   0.577E-27 -.203E-26 0.382E+02   0.682E-13 0.157E-12 -.122E+01
   0.560E-14 -.119E-12 -.166E+04   -.497E-14 -.192E-14 0.162E+04   -.770E-27 0.445E-26 0.376E+02   0.330E-13 -.172E-12 -.812E+00
   -.673E-14 -.832E-13 0.350E+03   -.362E-14 -.250E-14 -.387E+03   -.237E-26 0.305E-28 0.382E+02   0.319E-13 -.530E-13 -.122E+01
   0.601E-13 0.350E-13 0.111E+04   0.661E-15 0.266E-14 -.115E+04   0.192E-26 -.997E-28 0.382E+02   -.953E-13 -.467E-13 -.123E+01
   0.261E-14 -.730E-13 0.856E+03   -.127E-14 -.198E-14 -.893E+03   0.518E-26 -.438E-26 0.382E+02   -.166E-12 0.894E-13 -.123E+01
   0.785E-13 -.334E-12 0.161E+04   -.520E-14 0.620E-15 -.165E+04   0.293E-26 -.416E-26 0.381E+02   -.559E-13 0.122E-12 -.124E+01
   -.792E-15 -.729E-13 0.136E+04   0.110E-13 -.289E-15 -.140E+04   0.373E-27 -.672E-26 0.382E+02   -.868E-13 0.157E-13 -.122E+01
   0.561E-13 0.239E-12 0.204E+04   0.606E-14 0.172E-15 -.208E+04   0.179E-26 0.325E-26 0.419E+02   -.312E-13 -.108E-12 0.118E+00
   0.260E-14 -.119E-12 0.188E+04   0.580E-14 -.177E-14 -.192E+04   -.502E-27 -.632E-27 0.392E+02   -.368E-13 0.143E-12 -.844E+00
   0.161E-16 -.251E-12 -.661E+03   -.176E-14 -.169E-14 0.624E+03   0.253E-28 -.141E-26 0.382E+02   0.108E-12 -.234E-13 -.122E+01
   0.471E-13 -.143E-12 -.142E+04   0.113E-13 0.449E-15 0.138E+04   -.482E-26 -.799E-30 0.385E+02   -.491E-13 -.137E-12 -.115E+01
 -----------------------------------------------------------------------------------------------
   0.888E-12 -.657E-12 -.391E+03   -.321E-13 -.932E-14 -.159E-11   0.205E-25 -.921E-26 0.426E+03   -.135E-11 0.652E-12 -.355E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000     53.96978         0.000000      0.000000      2.394279
      0.00000      0.00000     45.47734        -0.000000      0.000000      0.103973
      2.00932      2.37830     47.60045         0.000000     -0.000000      0.118518
      2.00932      2.37830     39.10800         0.000000     -0.000000      0.105745
      0.00000      0.00000     36.98489         0.000000      0.000000      0.105814
      2.00932      2.37830     34.86178         0.000000      0.000000      0.105933
      0.00000      0.00000     32.73867        -0.000000     -0.000000      0.105845
      0.00000      0.00000     41.23112        -0.000000      0.000000      0.105529
      2.00932      2.37830     30.61556        -0.000000     -0.000000      0.106206
      0.00000      0.00000     28.49245        -0.000000      0.000000      0.104230
      0.00000      0.00000     49.72356         0.000000      0.000000      0.156160
      2.00932      2.37830     43.35423        -0.000000     -0.000000      0.105793
      2.00932      2.37830     22.12311        -0.000000     -0.000000      2.378608
      2.00932      2.37830     26.36933         0.000000      0.000000      0.105618
      0.00000      0.00000     24.24622         0.000000      0.000000      0.509540
      2.00932      2.37830     51.84667         0.000000     -0.000000      0.385924
      2.00932      2.37830     27.46176        -0.000000     -0.000000     -0.221753
      0.00000      0.00000     55.06221         0.000000     -0.000000     -0.649976
      2.00932      2.37830     40.20042        -0.000000      0.000000     -0.220920
      0.00000      0.00000     38.07731        -0.000000     -0.000000     -0.220874
      2.00932      2.37830     23.21553        -0.000000     -0.000000     -0.134026
      2.00932      2.37830     52.93909        -0.000000     -0.000000     -0.379405
      0.00000      0.00000     46.56976         0.000000     -0.000000     -0.215900
      2.00932      2.37830     35.95420        -0.000000     -0.000000     -0.220889
      0.00000      0.00000     33.83109         0.000000     -0.000000     -0.220895
      0.00000      0.00000     50.81598        -0.000000     -0.000000     -0.154232
      2.00932      2.37830     44.44665        -0.000000      0.000000     -0.222122
      0.00000      0.00000     42.32354        -0.000000     -0.000000     -0.220743
      0.00000      0.00000     29.58487        -0.000000     -0.000000     -0.220577
      0.00000      0.00000     25.33864        -0.000000     -0.000000     -0.199661
      2.00932      2.37830     48.69287        -0.000000     -0.000000     -0.253348
      2.00932      2.37830     31.70798         0.000000     -0.000000     -0.220992
      0.00000      0.00000     48.56364        -0.000000     -0.000000      0.055279
      2.00932      2.37830     46.44053        -0.000000     -0.000000      0.117912
      2.00932      2.37830     42.19430        -0.000000     -0.000000      0.115231
      2.00932      2.37830     33.70186         0.000000      0.000000      0.115051
      2.00932      2.37830     37.94808         0.000000     -0.000000      0.115091
      0.00000      0.00000     40.07119         0.000000     -0.000000      0.115099
      0.00000      0.00000     52.80986        -0.000000     -0.000000     -1.676065
      0.00000      0.00000     35.82497         0.000000      0.000000      0.115028
      2.00932      2.37830     29.45563         0.000000     -0.000000      0.115161
      0.00000      0.00000     31.57875         0.000000      0.000000      0.114919
      2.00932      2.37830     25.20941         0.000000      0.000000      0.103522
      0.00000      0.00000     27.33252        -0.000000     -0.000000      0.114911
      2.00932      2.37830     20.96319         0.000000     -0.000000     -2.390388
      0.00000      0.00000     23.08630         0.000000     -0.000000     -0.414635
      0.00000      0.00000     44.31742        -0.000000      0.000000      0.114012
      2.00932      2.37830     50.68675         0.000000     -0.000000      0.148473
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.005534


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -319.46919547 eV

  energy  without entropy=     -319.46919547  energy(sigma->0) =     -319.46919547
 


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


    POTLOK:  cpu time      0.4940: real time      0.4968


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


 writing wavefunctions
     LOOP+:  cpu time   1178.7719: real time   1189.0035
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     Tetrahedron method does not include variations of the Fermi             |
|     occupations, so forces and stress will be inaccurate. We suggest        |
|     using a different smearing scheme ISMEAR = 1 or 2 for metals in         |
|     relaxations.                                                            |
|                                                                             |
 -----------------------------------------------------------------------------

    4ORBIT:  cpu time      0.0000: real time      0.0000
 BZINTS: Fermi energy:   -4.057940;  160.000000 electrons
         Band energy:-0.187795E+04;  BLOECHL correction:   -0.009068

 total amount of memory used by VASP MPI-rank0   258863. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      53504. kBytes
   fftplans  :      33540. kBytes
   grid      :      58114. kBytes
   one-center:         36. kBytes
   wavefun   :      83669. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     1214.867
                            User time (sec):     1166.759
                          System time (sec):       48.108
                         Elapsed time (sec):     1225.936
  
                   Maximum memory used (kb):      727144.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       398620
                          Major page faults:          112
                 Voluntary context switches:         1433
