 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.21  20:02:24
 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  0.629-  18 1.09  39 1.16
   2  0.000  0.000  0.558-  23 1.09  47 1.16
   3  0.500  0.500  0.611-  31 1.09  34 1.16
   4  0.500  0.500  0.540-  19 1.09  37 1.16
   5  0.000  0.000  0.486-  20 1.09  40 1.16
   6  0.500  0.500  0.504-  24 1.09  36 1.16
   7  0.000  0.000  0.451-  25 1.09  42 1.16
   8  0.000  0.000  0.522-  28 1.09  38 1.16
   9  0.500  0.500  0.469-  32 1.09  41 1.16
  10  0.000  0.000  0.415-  29 1.09  44 1.16
  11  0.000  0.000  0.594-  26 1.09  33 1.16
  12  0.500  0.500  0.576-  27 1.09  35 1.16
  13  0.500  0.500  0.397-  21 1.09  45 1.16
  14  0.500  0.500  0.433-  17 1.09  43 1.16
  15  0.000  0.000  0.379-  30 1.09  46 1.16
  16  0.500  0.500  0.647-  22 1.09  48 1.16
  17  0.500  0.500  0.442-  14 1.09
  18  0.000  0.000  0.638-   1 1.09
  19  0.500  0.500  0.549-   4 1.09
  20  0.000  0.000  0.496-   5 1.09
  21  0.500  0.500  0.406-  13 1.09
  22  0.500  0.500  0.656-  16 1.09
  23  0.000  0.000  0.567-   2 1.09
  24  0.500  0.500  0.514-   6 1.09
  25  0.000  0.000  0.460-   7 1.09
  26  0.000  0.000  0.603-  11 1.09
  27  0.500  0.500  0.585-  12 1.09
  28  0.000  0.000  0.531-   8 1.09
  29  0.000  0.000  0.424-  10 1.09
  30  0.000  0.000  0.389-  15 1.09
  31  0.500  0.500  0.621-   3 1.09
  32  0.500  0.500  0.478-   9 1.09
  33  0.000  0.000  0.584-  11 1.16
  34  0.500  0.500  0.602-   3 1.16
  35  0.500  0.500  0.566-  12 1.16
  36  0.500  0.500  0.495-   6 1.16
  37  0.500  0.500  0.530-   4 1.16
  38  0.000  0.000  0.512-   8 1.16
  39  0.000  0.000  0.619-   1 1.16
  40  0.000  0.000  0.477-   5 1.16
  41  0.500  0.500  0.459-   9 1.16
  42  0.000  0.000  0.441-   7 1.16
  43  0.500  0.500  0.423-  14 1.16
  44  0.000  0.000  0.405-  10 1.16
  45  0.500  0.500  0.388-  13 1.16
  46  0.000  0.000  0.370-  15 1.16
  47  0.000  0.000  0.548-   2 1.16
  48  0.500  0.500  0.637-  16 1.16
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =     9.7338033029
 B/A-ratio  =     0.4128530172
 C/A-ratio  =     5.9853222502
 COS(beta)  =    -0.0551450341
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   9.7338033029,   0.0000000000)
 A2 = (   4.0186300621,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,  -3.2127469023, -58.1712985212)


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

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


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


The static configuration has the point symmetry C_1h.


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

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


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


The dynamic configuration has the point symmetry C_1h.


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


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

                                     Primitive cell                                     

  volume of cell :    2275.4608

  direct lattice vectors                    reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  9.733803303  0.000000000     0.000000000  0.102734766  0.183422744
     0.000000000************* 58.171298521     0.000000000  0.000000000  0.017190608

  length of vectors
     4.018630062  9.733803303119.040373104     0.248841019  0.210234001  0.017190608

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.000000000  0.629175720
     0.000000000  0.000000000  0.557834831
     0.500000000  0.500000000  0.611340498
     0.500000000  0.500000000  0.539999609
     0.000000000  0.000000000  0.486493942
     0.500000000  0.500000000  0.504329164
     0.000000000  0.000000000  0.450823497
     0.000000000  0.000000000  0.522164386
     0.500000000  0.500000000  0.468658720
     0.000000000  0.000000000  0.415153053
     0.000000000  0.000000000  0.593505276
     0.500000000  0.500000000  0.575670053
     0.500000000  0.500000000  0.397317830
     0.500000000  0.500000000  0.432988275
     0.000000000  0.000000000  0.379482608
     0.500000000  0.500000000  0.647010942
     0.500000000  0.500000000  0.442165169
     0.000000000  0.000000000  0.638352614
     0.500000000  0.500000000  0.549176503
     0.000000000  0.000000000  0.495670836
     0.500000000  0.500000000  0.406494724
     0.500000000  0.500000000  0.656187836
     0.000000000  0.000000000  0.567011725
     0.500000000  0.500000000  0.513506058
     0.000000000  0.000000000  0.460000391
     0.000000000  0.000000000  0.602682170
     0.500000000  0.500000000  0.584846947
     0.000000000  0.000000000  0.531341280
     0.000000000  0.000000000  0.424329947
     0.000000000  0.000000000  0.388659502
     0.500000000  0.500000000  0.620517392
     0.500000000  0.500000000  0.477835614
     0.000000000  0.000000000  0.583761331
     0.500000000  0.500000000  0.601596554
     0.500000000  0.500000000  0.565926109
     0.500000000  0.500000000  0.494585220
     0.500000000  0.500000000  0.530255665
     0.000000000  0.000000000  0.512420442
     0.000000000  0.000000000  0.619431776
     0.000000000  0.000000000  0.476749998
     0.500000000  0.500000000  0.458914775
     0.000000000  0.000000000  0.441079553
     0.500000000  0.500000000  0.423244331
     0.000000000  0.000000000  0.405409109
     0.500000000  0.500000000  0.387573886
     0.000000000  0.000000000  0.369738664
     0.000000000  0.000000000  0.548090887
     0.500000000  0.500000000  0.637266998

  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  0.020546953  0.036684549     0.000000000  0.200000000 -0.000000000
     0.000000000  0.000000000  0.017190608     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.049768204  0.042046800  0.017190608

  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  0.020547  0.036685      2.000000
  0.049768  0.020547  0.036685      4.000000
  0.099536  0.020547  0.036685      4.000000
  0.000000  0.041094  0.073369      2.000000
  0.049768  0.041094  0.073369      4.000000
  0.099536  0.041094  0.073369      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=  24618
   dimension x,y,z NGX =    40 NGY =   96 NGZ = 1176
   dimension x,y,z NGXF=    80 NGYF=  192 NGZF= 2352
   support grid    NGXF=    80 NGYF=  192 NGZF= 2352
   ions per type =              16  16  16
   NGX,Y,Z   is equivalent  to a cutoff of  16.55, 16.40, 16.42 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.10, 32.79, 32.85 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 23.81291.19*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.               =      47.41       319.91
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.675707  1.276901  6.212146  0.456580
  Thomas-Fermi vector in A             =   1.752803
 
 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 :     2275.46
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  9.733803303  0.000000000     0.000000000  0.102734766  0.183422744
     0.000000000************* 58.171298521     0.000000000  0.000000000  0.017190608

  length of vectors
     4.018630062  9.733803303119.040373104     0.248841019  0.210234001  0.017190608


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     2275.46
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  9.733803303  0.000000000     0.000000000  0.102734766  0.183422744
     0.000000000************* 58.171298521     0.000000000  0.000000000  0.017190608

  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  0.02054695  0.03668455       0.080
   0.04976820  0.02054695  0.03668455       0.160
   0.09953641  0.02054695  0.03668455       0.160
   0.00000000  0.04109391  0.07336910       0.080
   0.04976820  0.04109391  0.07336910       0.160
   0.09953641  0.04109391  0.07336910       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  0.62917572
   0.00000000  0.00000000  0.55783483
   0.50000000  0.50000000  0.61134050
   0.50000000  0.50000000  0.53999961
   0.00000000  0.00000000  0.48649394
   0.50000000  0.50000000  0.50432916
   0.00000000  0.00000000  0.45082350
   0.00000000  0.00000000  0.52216439
   0.50000000  0.50000000  0.46865872
   0.00000000  0.00000000  0.41515305
   0.00000000  0.00000000  0.59350528
   0.50000000  0.50000000  0.57567005
   0.50000000  0.50000000  0.39731783
   0.50000000  0.50000000  0.43298827
   0.00000000  0.00000000  0.37948261
   0.50000000  0.50000000  0.64701094
   0.50000000  0.50000000  0.44216517
   0.00000000  0.00000000  0.63835261
   0.50000000  0.50000000  0.54917650
   0.00000000  0.00000000  0.49567084
   0.50000000  0.50000000  0.40649472
   0.50000000  0.50000000  0.65618784
   0.00000000  0.00000000  0.56701173
   0.50000000  0.50000000  0.51350606
   0.00000000  0.00000000  0.46000039
   0.00000000  0.00000000  0.60268217
   0.50000000  0.50000000  0.58484695
   0.00000000  0.00000000  0.53134128
   0.00000000  0.00000000  0.42432995
   0.00000000  0.00000000  0.38865950
   0.50000000  0.50000000  0.62051739
   0.50000000  0.50000000  0.47783561
   0.00000000  0.00000000  0.58376133
   0.50000000  0.50000000  0.60159655
   0.50000000  0.50000000  0.56592611
   0.50000000  0.50000000  0.49458522
   0.50000000  0.50000000  0.53025566
   0.00000000  0.00000000  0.51242044
   0.00000000  0.00000000  0.61943178
   0.00000000  0.00000000  0.47675000
   0.50000000  0.50000000  0.45891478
   0.00000000  0.00000000  0.44107955
   0.50000000  0.50000000  0.42324433
   0.00000000  0.00000000  0.40540911
   0.50000000  0.50000000  0.38757389
   0.00000000  0.00000000  0.36973866
   0.00000000  0.00000000  0.54809089
   0.50000000  0.50000000  0.63726700
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000-65.34561738 36.59996864
   0.00000000-57.93621760 32.44997648
   2.00931503-58.62636578 35.56247060
   2.00931503-51.21696600 31.41247844
   0.00000000-50.52681781 28.29998432
   2.00931503-47.51226611 29.33748236
   0.00000000-46.82211792 26.22498824
   0.00000000-54.23151770 30.37498040
   2.00931503-43.80756621 27.26248628
   0.00000000-43.11741802 24.14999216
   0.00000000-61.64091749 34.52497256
   2.00931503-54.92166589 33.48747452
   2.00931503-36.39816643 23.11249412
   2.00931503-40.10286632 25.18749020
   0.00000000-39.41271813 22.07499608
   2.00931503-62.33106568 37.63746668
   2.00931503-41.05597018 25.72132204
   0.00000000-66.29872124 37.13380048
   2.00931503-52.17006986 31.94631028
   0.00000000-51.47992167 28.83381616
   2.00931503-37.35127029 23.64632596
   2.00931503-63.28416954 38.17129852
   0.00000000-58.88932146 32.98380832
   2.00931503-48.46536997 29.87131420
   0.00000000-47.77522178 26.75882008
   0.00000000-62.59402135 35.05880440
   2.00931503-55.87476975 34.02130636
   0.00000000-55.18462157 30.90881224
   0.00000000-44.07052189 24.68382400
   0.00000000-40.36582199 22.60882792
   2.00931503-59.57946965 36.09630244
   2.00931503-44.76067007 27.79631812
   0.00000000-60.62892033 33.95815468
   2.00931503-57.61436862 34.99565272
   2.00931503-53.90966873 32.92065664
   2.00931503-46.50026894 28.77066448
   2.00931503-50.20496884 30.84566056
   0.00000000-53.21952054 29.80816252
   0.00000000-64.33362022 36.03315076
   0.00000000-49.51482065 27.73316644
   2.00931503-42.79556905 26.69566840
   0.00000000-45.81012076 25.65817036
   2.00931503-39.09086916 24.62067232
   0.00000000-42.10542086 23.58317428
   2.00931503-35.38616927 22.54567624
   0.00000000-38.40072097 21.50817820
   0.00000000-56.92422044 31.88315860
   2.00931503-61.31906852 37.07064880
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  139423
 k-point   2 :   0.2000 0.0000 0.0000  plane waves:  139456
 k-point   3 :   0.4000 0.0000 0.0000  plane waves:  139632
 k-point   4 :   0.0000 0.2000-0.0000  plane waves:  139404
 k-point   5 :   0.2000 0.2000-0.0000  plane waves:  139420
 k-point   6 :   0.4000 0.2000-0.0000  plane waves:  139591
 k-point   7 :   0.0000 0.4000 0.0000  plane waves:  139580
 k-point   8 :   0.2000 0.4000 0.0000  plane waves:  139422
 k-point   9 :   0.4000 0.4000 0.0000  plane waves:  139618

 maximum and minimum number of plane-waves per node :     34945    34807

 maximum number of plane-waves:    139632
 maximum index in each direction: 
   IXMAX=    9   IYMAX=   23   IZMAX=  291
   IXMIN=  -10   IYMIN=  -24   IZMIN= -291


 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   551885. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      87230. kBytes
   fftplans  :     108643. kBytes
   grid      :     189772. kBytes
   one-center:         36. kBytes
   wavefun   :     136204. kBytes
 
     INWAV:  cpu time      6.6394: real time      6.6759
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 47   NGZ =583
  (NGX  = 80   NGY  =192   NGZ  =***)
  gives a total of 520619 points

 initial charge density was supplied:
 number of electron     160.0000004 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         1720 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.135
 Maximum number of real-space cells 8x 7x 1
 Maximum number of reciprocal cells 1x 2x21

    FEWALD:  cpu time      0.0025: real time      0.0025


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




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


    POTLOK:  cpu time      1.7239: real time      1.7332
    SETDIJ:  cpu time      0.0076: real time      0.0079
     EDDAV:  cpu time     61.3724: real time     61.8524
 BZINTS: Fermi energy:   -5.107898;  160.000000 electrons
         Band energy:-0.205400E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0064: real time      0.0065
    CHARGE:  cpu time      3.9018: real time      3.9292
    MIXING:  cpu time      0.0542: real time      0.0545
    --------------------------------------------
      LOOP:  cpu time     67.0664: real time     67.5836

 eigenvalue-minimisations  :  2504
 total energy-change (2. order) :-0.3167622E+03  (-0.5668683E-05)
 number of electron     160.0000004 magnetization 
 augmentation part        4.6986747 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.286670     -0.720662 electrons x Angstroem
 Tr[quadrupol]     -2014.522361

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.152307 eV
 added-field ion interaction         20.757043 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46937E-01    rms(broyden)= 0.46936E-01
  rms(prec ) = 0.55054E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.69412040
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148642.16712244
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.72905573
  PAW double counting   =     14410.45125376   -14443.66789001
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2054.00451887
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.76222954 eV

  energy without entropy =     -316.76222954  energy(sigma->0) =     -316.76222954


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




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


    POTLOK:  cpu time      1.6970: real time      1.7061
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     63.5722: real time     64.0942
 BZINTS: Fermi energy:   -4.982778;  160.000000 electrons
         Band energy:-0.205286E+04;  BLOECHL correction:   -0.009226
       DOS:  cpu time      0.0118: real time      0.0119
    CHARGE:  cpu time      3.9162: real time      3.9452
    MIXING:  cpu time      0.0558: real time      0.0561
    --------------------------------------------
      LOOP:  cpu time     69.2586: real time     69.8192

 eigenvalue-minimisations  :  2632
 total energy-change (2. order) :-0.4856499E+00  (-0.3316526E-02)
 number of electron     160.0000004 magnetization 
 augmentation part        4.5811585 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.348349     -0.755208 electrons x Angstroem
 Tr[quadrupol]     -2015.209596

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167259 eV
 added-field ion interaction         21.752072 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.86045E+00    rms(broyden)= 0.86044E+00
  rms(prec ) = 0.10441E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0472
  0.0472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.67419750
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148644.86602753
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.82435448
  PAW double counting   =     14416.06522276   -14449.28930304
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2052.85919549
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -317.24787945 eV

  energy without entropy =     -317.24787945  energy(sigma->0) =     -317.24787945


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




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


    POTLOK:  cpu time      1.6759: real time      1.6857
    SETDIJ:  cpu time      0.0057: real time      0.0058
     EDDAV:  cpu time     62.3871: real time     62.9610
 BZINTS: Fermi energy:   -5.116751;  160.000000 electrons
         Band energy:-0.205338E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0056: real time      0.0056
    CHARGE:  cpu time      3.8847: real time      3.9113
    MIXING:  cpu time      0.0533: real time      0.0536
    --------------------------------------------
      LOOP:  cpu time     68.0122: real time     68.6230

 eigenvalue-minimisations  :  2552
 total energy-change (2. order) : 0.4858454E+00  (-0.1266962E+00)
 number of electron     160.0000004 magnetization 
 augmentation part        4.6985760 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.283402     -0.718831 electrons x Angstroem
 Tr[quadrupol]     -2014.529497

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.151534 eV
 added-field ion interaction         20.704320 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42856E-01    rms(broyden)= 0.42801E-01
  rms(prec ) = 0.51482E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4492
  0.8540  0.0444

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.64217012
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148642.75093943
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.74608818
  PAW double counting   =     14411.36787054   -14444.58636728
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2053.38372811
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.76203409 eV

  energy without entropy =     -316.76203409  energy(sigma->0) =     -316.76203409


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




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


    POTLOK:  cpu time      1.6632: real time      1.6719
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     56.7264: real time     57.2025
 BZINTS: Fermi energy:   -5.113802;  160.000000 electrons
         Band energy:-0.205302E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0059: real time      0.0059
    CHARGE:  cpu time      3.8725: real time      3.8973
    MIXING:  cpu time      0.0550: real time      0.0553
    --------------------------------------------
      LOOP:  cpu time     62.3286: real time     62.8386

 eigenvalue-minimisations  :  2280
 total energy-change (2. order) :-0.2676822E-03  (-0.2996405E-03)
 number of electron     160.0000004 magnetization 
 augmentation part        4.6983132 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.283284     -0.718765 electrons x Angstroem
 Tr[quadrupol]     -2014.548742

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.151506 eV
 added-field ion interaction         20.702414 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42550E-01    rms(broyden)= 0.42547E-01
  rms(prec ) = 0.51321E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8739
  2.1547  0.0445  0.4227

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.64029233
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148643.11757295
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.75285788
  PAW double counting   =     14412.10299393   -14445.32259159
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2053.02115325
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.76230177 eV

  energy without entropy =     -316.76230177  energy(sigma->0) =     -316.76230177


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




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


    POTLOK:  cpu time      1.6659: real time      1.6747
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     60.8033: real time     61.3037
 BZINTS: Fermi energy:   -5.107720;  160.000000 electrons
         Band energy:-0.205260E+04;  BLOECHL correction:   -0.003182
       DOS:  cpu time      0.0112: real time      0.0113
    CHARGE:  cpu time      3.9051: real time      3.9305
    MIXING:  cpu time      0.0552: real time      0.0555
    --------------------------------------------
      LOOP:  cpu time     66.4463: real time     66.9813

 eigenvalue-minimisations  :  2488
 total energy-change (2. order) :-0.3321695E-02  (-0.5552163E-04)
 number of electron     160.0000004 magnetization 
 augmentation part        4.7006268 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.281949     -0.718017 electrons x Angstroem
 Tr[quadrupol]     -2014.568594

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.151191 eV
 added-field ion interaction         20.680882 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.61709E-01    rms(broyden)= 0.61707E-01
  rms(prec ) = 0.70149E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5697
  1.7369  0.4377  0.0445  0.0600

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.61907538
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148643.52711850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.75884987
  PAW double counting   =     14412.71488539   -14445.93481923
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2052.59936826
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.76562347 eV

  energy without entropy =     -316.76562347  energy(sigma->0) =     -316.76562347


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




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


    POTLOK:  cpu time      1.6658: real time      1.6752
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     57.1806: real time     57.6545
 BZINTS: Fermi energy:   -5.104753;  160.000000 electrons
         Band energy:-0.205264E+04;  BLOECHL correction:   -0.002692
       DOS:  cpu time      0.0114: real time      0.0114
    CHARGE:  cpu time      3.9002: real time      3.9256
    MIXING:  cpu time      0.0575: real time      0.0578
    --------------------------------------------
      LOOP:  cpu time     62.8213: real time     63.3305

 eigenvalue-minimisations  :  2216
 total energy-change (2. order) : 0.1899054E-02  (-0.1243978E-04)
 number of electron     160.0000004 magnetization 
 augmentation part        4.6989660 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.283638     -0.718964 electrons x Angstroem
 Tr[quadrupol]     -2014.577782

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.151590 eV
 added-field ion interaction         20.708132 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44197E-01    rms(broyden)= 0.44197E-01
  rms(prec ) = 0.54810E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6538
  2.1431  0.0445  0.4686  0.4686  0.1444

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.64592651
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148643.51168667
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.75886474
  PAW double counting   =     14412.69504322   -14445.91506601
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2052.63967809
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.76372442 eV

  energy without entropy =     -316.76372442  energy(sigma->0) =     -316.76372442


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




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


    POTLOK:  cpu time      1.6645: real time      1.6734
    SETDIJ:  cpu time      0.0057: real time      0.0058
     EDDAV:  cpu time     57.2462: real time     57.7083
 BZINTS: Fermi energy:   -5.099871;  160.000000 electrons
         Band energy:-0.205222E+04;  BLOECHL correction:   -0.003439
       DOS:  cpu time      0.0116: real time      0.0116
    CHARGE:  cpu time      3.8986: real time      3.9246
    MIXING:  cpu time      0.0575: real time      0.0578
    --------------------------------------------
      LOOP:  cpu time     62.8841: real time     63.3816

 eigenvalue-minimisations  :  2296
 total energy-change (2. order) :-0.5596786E-03  (-0.7545416E-05)
 number of electron     160.0000004 magnetization 
 augmentation part        4.6990323 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.280189     -0.717032 electrons x Angstroem
 Tr[quadrupol]     -2014.545729

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.150776 eV
 added-field ion interaction         20.652490 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43706E-01    rms(broyden)= 0.43706E-01
  rms(prec ) = 0.54742E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8628
  2.5282  0.9884  0.9884  0.0445  0.4983  0.1291

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.59109823
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148643.88324598
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.76399669
  PAW double counting   =     14413.09434402   -14446.31411565
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2052.21923328
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.76428410 eV

  energy without entropy =     -316.76428410  energy(sigma->0) =     -316.76428410


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




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


    POTLOK:  cpu time      1.6512: real time      1.6601
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     59.7180: real time     60.2167
 BZINTS: Fermi energy:   -5.092496;  160.000000 electrons
         Band energy:-0.205164E+04;  BLOECHL correction:   -0.005038
       DOS:  cpu time      0.0114: real time      0.0114
    CHARGE:  cpu time      3.8932: real time      3.9181
    MIXING:  cpu time      0.0599: real time      0.0602
    --------------------------------------------
      LOOP:  cpu time     65.3392: real time     65.8720

 eigenvalue-minimisations  :  2432
 total energy-change (2. order) :-0.1089944E-02  (-0.1174343E-04)
 number of electron     160.0000004 magnetization 
 augmentation part        4.7004783 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.275125     -0.714196 electrons x Angstroem
 Tr[quadrupol]     -2014.478501

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149586 eV
 added-field ion interaction         20.570799 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.60552E-01    rms(broyden)= 0.60551E-01
  rms(prec ) = 0.69572E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8213
  2.3315  1.3562  0.9254  0.0445  0.4803  0.4803  0.1307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.51059749
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148644.39107119
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.76901427
  PAW double counting   =     14413.39515685   -14446.61439632
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2051.63754701
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.76537404 eV

  energy without entropy =     -316.76537404  energy(sigma->0) =     -316.76537404


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




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


    POTLOK:  cpu time      1.6510: real time      1.6598
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     56.6963: real time     57.1752
 BZINTS: Fermi energy:   -5.090890;  160.000000 electrons
         Band energy:-0.205159E+04;  BLOECHL correction:   -0.005890
       DOS:  cpu time      0.0113: real time      0.0114
    CHARGE:  cpu time      3.9263: real time      3.9506
    MIXING:  cpu time      0.0601: real time      0.0608
    --------------------------------------------
      LOOP:  cpu time     62.3510: real time     62.8637

 eigenvalue-minimisations  :  2224
 total energy-change (2. order) :-0.4529357E-03  (-0.2475171E-05)
 number of electron     160.0000004 magnetization 
 augmentation part        4.6913158 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.275143     -0.714205 electrons x Angstroem
 Tr[quadrupol]     -2014.471291

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149590 eV
 added-field ion interaction         20.571080 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29410E-01    rms(broyden)= 0.29410E-01
  rms(prec ) = 0.30238E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6833
  1.7980  1.7980  0.6097  0.6097  0.4350  0.0445  0.1305  0.0408

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.51087418
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148644.43723623
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.76921366
  PAW double counting   =     14413.39325639   -14446.61243330
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2051.59237356
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.76582697 eV

  energy without entropy =     -316.76582697  energy(sigma->0) =     -316.76582697


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




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


    POTLOK:  cpu time      1.6564: real time      1.6650
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     59.4213: real time     59.9261
 BZINTS: Fermi energy:   -5.091463;  160.000000 electrons
         Band energy:-0.205214E+04;  BLOECHL correction:   -0.005885
       DOS:  cpu time      0.0111: real time      0.0111
    CHARGE:  cpu time      3.9156: real time      3.9408
    MIXING:  cpu time      0.0635: real time      0.0638
    --------------------------------------------
      LOOP:  cpu time     65.0735: real time     65.6125

 eigenvalue-minimisations  :  2416
 total energy-change (2. order) :-0.4355296E-03  (-0.9888680E-05)
 number of electron     160.0000004 magnetization 
 augmentation part        4.6912639 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.284417     -0.719400 electrons x Angstroem
 Tr[quadrupol]     -2014.600356

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.151774 eV
 added-field ion interaction         20.720702 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26187E-01    rms(broyden)= 0.26187E-01
  rms(prec ) = 0.26919E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6423
  1.7666  1.7666  0.6701  0.4791  0.4791  0.0445  0.1310  0.2219  0.2219

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.65831248
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148644.03442184
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.76169838
  PAW double counting   =     14412.88654298   -14446.10554346
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2052.13572292
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.76626250 eV

  energy without entropy =     -316.76626250  energy(sigma->0) =     -316.76626250


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




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


    POTLOK:  cpu time      1.6612: real time      1.6702
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     56.8200: real time     57.2617
 BZINTS: Fermi energy:   -5.085274;  160.000000 electrons
         Band energy:-0.205248E+04;  BLOECHL correction:   -0.003465
       DOS:  cpu time      0.0116: real time      0.0116
    CHARGE:  cpu time      3.8917: real time      3.9239
    MIXING:  cpu time      0.0686: real time      0.0690
    --------------------------------------------
      LOOP:  cpu time     62.4586: real time     62.9418

 eigenvalue-minimisations  :  2256
 total energy-change (2. order) :-0.3633757E-02  (-0.2251650E-04)
 number of electron     160.0000004 magnetization 
 augmentation part        4.6782616 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.295335     -0.725515 electrons x Angstroem
 Tr[quadrupol]     -2014.758424

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.154365 eV
 added-field ion interaction         20.896836 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62307E-01    rms(broyden)= 0.62307E-01
  rms(prec ) = 0.76676E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5948
  1.7653  1.7653  0.6656  0.4993  0.4993  0.0445  0.1311  0.2360  0.2360  0.1061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.83185526
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148643.86253628
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.75476668
  PAW double counting   =     14412.48824147   -14445.70641205
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2052.47868322
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.76989626 eV

  energy without entropy =     -316.76989626  energy(sigma->0) =     -316.76989626


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




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


    POTLOK:  cpu time      1.6621: real time      1.6720
    SETDIJ:  cpu time      0.0091: real time      0.0091
     EDDAV:  cpu time     53.5857: real time     54.0365
 BZINTS: Fermi energy:   -5.090567;  160.000000 electrons
         Band energy:-0.205268E+04;  BLOECHL correction:   -0.003350
       DOS:  cpu time      0.0121: real time      0.0121
    CHARGE:  cpu time      3.8987: real time      3.9236
    MIXING:  cpu time      0.0665: real time      0.0669
    --------------------------------------------
      LOOP:  cpu time     59.2342: real time     59.7204

 eigenvalue-minimisations  :  2108
 total energy-change (2. order) : 0.1822497E-02  (-0.5838331E-05)
 number of electron     160.0000004 magnetization 
 augmentation part        4.6786245 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.294588     -0.725097 electrons x Angstroem
 Tr[quadrupol]     -2014.741843

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.154187 eV
 added-field ion interaction         20.884778 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.60931E-01    rms(broyden)= 0.60931E-01
  rms(prec ) = 0.75324E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5898
  1.5887  1.5887  0.8708  0.5562  0.5562  0.3882  0.3882  0.0445  0.1311  0.1874
  0.1874

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.81997496
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148643.64081769
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.75075374
  PAW double counting   =     14412.23054899   -14445.44838525
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2052.68302040
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.76807376 eV

  energy without entropy =     -316.76807376  energy(sigma->0) =     -316.76807376


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




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


    POTLOK:  cpu time      1.6675: real time      1.6782
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     57.4240: real time     57.9970
 BZINTS: Fermi energy:   -5.104717;  160.000000 electrons
         Band energy:-0.205317E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0057: real time      0.0057
    CHARGE:  cpu time      3.8719: real time      3.8981
    MIXING:  cpu time      0.0686: real time      0.0690
    --------------------------------------------
      LOOP:  cpu time     63.0431: real time     63.6536

 eigenvalue-minimisations  :  2280
 total energy-change (2. order) : 0.7761998E-02  (-0.1055729E-04)
 number of electron     160.0000004 magnetization 
 augmentation part        4.6818262 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.289574     -0.722288 electrons x Angstroem
 Tr[quadrupol]     -2014.641922

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.152995 eV
 added-field ion interaction         20.803890 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47736E-01    rms(broyden)= 0.47735E-01
  rms(prec ) = 0.55800E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5639
  1.3691  1.3691  1.0519  0.5276  0.5276  0.5046  0.5046  0.0445  0.2889  0.2889
  0.1312  0.1593

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.74027906
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148643.05882711
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.74179126
  PAW double counting   =     14411.57900605   -14444.79673100
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2053.16870191
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.76031177 eV

  energy without entropy =     -316.76031177  energy(sigma->0) =     -316.76031177


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




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


    POTLOK:  cpu time      1.6775: real time      1.6884
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     57.2719: real time     57.7498
 BZINTS: Fermi energy:   -5.107977;  160.000000 electrons
         Band energy:-0.205335E+04;  BLOECHL correction:   -0.001232
       DOS:  cpu time      0.0109: real time      0.0109
    CHARGE:  cpu time      3.9060: real time      3.9352
    MIXING:  cpu time      0.0716: real time      0.0721
    --------------------------------------------
      LOOP:  cpu time     62.9437: real time     63.4624

 eigenvalue-minimisations  :  2304
 total energy-change (2. order) :-0.9346131E-03  (-0.5558717E-05)
 number of electron     160.0000004 magnetization 
 augmentation part        4.6983640 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.289834     -0.722434 electrons x Angstroem
 Tr[quadrupol]     -2014.647556

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.153057 eV
 added-field ion interaction         20.808079 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42516E-01    rms(broyden)= 0.42516E-01
  rms(prec ) = 0.51368E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6067
  1.8170  0.7985  0.7985  1.0035  1.0035  0.4610  0.4610  0.4781  0.4781  0.0445
  0.1311  0.2063  0.2063

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.74440680
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148642.88070688
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.73826008
  PAW double counting   =     14411.33476675   -14444.55221879
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2053.34862622
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.76124638 eV

  energy without entropy =     -316.76124638  energy(sigma->0) =     -316.76124638


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




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


    POTLOK:  cpu time      1.6770: real time      1.6874
    SETDIJ:  cpu time      0.0070: real time      0.0070
     EDDAV:  cpu time     57.5106: real time     58.0024
 BZINTS: Fermi energy:   -5.102355;  160.000000 electrons
         Band energy:-0.205338E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0055: real time      0.0055
    CHARGE:  cpu time      3.8743: real time      3.8980
    MIXING:  cpu time      0.0745: real time      0.0751
    --------------------------------------------
      LOOP:  cpu time     63.1488: real time     63.6754

 eigenvalue-minimisations  :  2320
 total energy-change (2. order) :-0.1862644E-02  (-0.3332819E-05)
 number of electron     160.0000004 magnetization 
 augmentation part        4.6817641 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.295019     -0.725338 electrons x Angstroem
 Tr[quadrupol]     -2014.733627

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.154290 eV
 added-field ion interaction         20.891727 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47560E-01    rms(broyden)= 0.47560E-01
  rms(prec ) = 0.55650E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6333
  2.1048  0.8524  0.8524  0.9297  0.9297  0.6366  0.6366  0.5218  0.5218  0.0445
  0.2676  0.2676  0.1311  0.1688

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.82682147
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148642.93077873
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.73607566
  PAW double counting   =     14411.10152284   -14444.31823409
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2053.38138805
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.76310902 eV

  energy without entropy =     -316.76310902  energy(sigma->0) =     -316.76310902


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




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


    POTLOK:  cpu time      1.6788: real time      1.6875
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     56.6136: real time     57.0584
 BZINTS: Fermi energy:   -5.102637;  160.000000 electrons
         Band energy:-0.205333E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0060: real time      0.0060
    CHARGE:  cpu time      3.8623: real time      3.8863
    MIXING:  cpu time      0.0782: real time      0.0786
    --------------------------------------------
      LOOP:  cpu time     62.2445: real time     62.7224

 eigenvalue-minimisations  :  2236
 total energy-change (2. order) : 0.9952203E-04  (-0.1797245E-05)
 number of electron     160.0000004 magnetization 
 augmentation part        4.6835634 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.295254     -0.725470 electrons x Angstroem
 Tr[quadrupol]     -2014.753413

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.154346 eV
 added-field ion interaction         20.895525 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47165E-01    rms(broyden)= 0.47164E-01
  rms(prec ) = 0.55213E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5927
  2.0838  0.8540  0.8540  0.9460  0.9460  0.6192  0.6192  0.5190  0.5190  0.0445
  0.2675  0.2675  0.1311  0.1682  0.0513

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.83056351
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148642.98620514
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.73660279
  PAW double counting   =     14411.02550829   -14444.24198707
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2053.33036375
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.76300950 eV

  energy without entropy =     -316.76300950  energy(sigma->0) =     -316.76300950


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




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


    POTLOK:  cpu time      1.6803: real time      1.6891
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     48.6794: real time     49.0797
 BZINTS: Fermi energy:   -5.105297;  160.000000 electrons
         Band energy:-0.205337E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0056: real time      0.0056
    CHARGE:  cpu time      3.8658: real time      3.8929
    MIXING:  cpu time      0.0822: real time      0.0826
    --------------------------------------------
      LOOP:  cpu time     54.3189: real time     54.7556

 eigenvalue-minimisations  :  1812
 total energy-change (2. order) : 0.1033211E-02  (-0.1109316E-05)
 number of electron     160.0000004 magnetization 
 augmentation part        4.6817948 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.293694     -0.724596 electrons x Angstroem
 Tr[quadrupol]     -2014.725890

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.153974 eV
 added-field ion interaction         20.870349 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46876E-01    rms(broyden)= 0.46875E-01
  rms(prec ) = 0.55037E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6163
  1.9124  0.8913  0.8913  1.0116  1.0116  0.7269  0.7269  0.6216  0.4581  0.4581
  0.0445  0.3912  0.2649  0.1863  0.1312  0.1328

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.80575882
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148642.91527847
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.73538003
  PAW double counting   =     14410.93127761   -14444.14770649
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2053.37427967
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.76197629 eV

  energy without entropy =     -316.76197629  energy(sigma->0) =     -316.76197629


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




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


    POTLOK:  cpu time      1.6804: real time      1.6888
    SETDIJ:  cpu time      0.0065: real time      0.0065
     EDDAV:  cpu time     48.5638: real time     48.9835
 BZINTS: Fermi energy:   -5.108313;  160.000000 electrons
         Band energy:-0.205333E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0055: real time      0.0056
    CHARGE:  cpu time      3.8556: real time      3.8852
    MIXING:  cpu time      0.0834: real time      0.0840
    --------------------------------------------
      LOOP:  cpu time     54.1953: real time     54.6537

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.1192880E-02  (-0.1608105E-05)
 number of electron     160.0000004 magnetization 
 augmentation part        4.6836686 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.291877     -0.723578 electrons x Angstroem
 Tr[quadrupol]     -2014.708118

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.153542 eV
 added-field ion interaction         20.841049 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47476E-01    rms(broyden)= 0.47475E-01
  rms(prec ) = 0.55449E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6352
  0.9076  0.9076  1.4017  1.4017  1.1093  0.7295  0.7295  0.6583  0.6583  0.6977
  0.5416  0.0445  0.2909  0.2909  0.1311  0.1779  0.1211

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.77689087
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148642.93068385
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.73542669
  PAW double counting   =     14410.89636550   -14444.11266017
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2053.32899434
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.76078341 eV

  energy without entropy =     -316.76078341  energy(sigma->0) =     -316.76078341


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




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


    POTLOK:  cpu time      1.6742: real time      1.6847
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     50.9915: real time     51.4103
 BZINTS: Fermi energy:   -5.108696;  160.000000 electrons
         Band energy:-0.205333E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0057: real time      0.0057
    CHARGE:  cpu time      3.8743: real time      3.8993
    MIXING:  cpu time      0.0885: real time      0.0889
    --------------------------------------------
      LOOP:  cpu time     56.6398: real time     57.0946

 eigenvalue-minimisations  :  1976
 total energy-change (2. order) : 0.5154479E-03  (-0.1262860E-05)
 number of electron     160.0000004 magnetization 
 augmentation part        4.6984021 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.289075     -0.722009 electrons x Angstroem
 Tr[quadrupol]     -2014.662485

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.152877 eV
 added-field ion interaction         20.795837 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41475E-01    rms(broyden)= 0.41475E-01
  rms(prec ) = 0.50368E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6423
  1.8035  1.3429  1.3429  0.9096  0.9096  0.7310  0.7310  0.6496  0.6496  0.5154
  0.5154  0.4419  0.0445  0.2741  0.2741  0.1311  0.1764  0.1193

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.73234437
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148642.88746051
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.73502648
  PAW double counting   =     14410.86206928   -14444.07840198
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2053.32671748
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.76026796 eV

  energy without entropy =     -316.76026796  energy(sigma->0) =     -316.76026796


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




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


    POTLOK:  cpu time      1.6813: real time      1.6896
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     48.5816: real time     48.9637
 BZINTS: Fermi energy:   -5.108638;  160.000000 electrons
         Band energy:-0.205334E+04;  BLOECHL correction:   -0.001753
       DOS:  cpu time      0.0111: real time      0.0112
    CHARGE:  cpu time      3.9169: real time      3.9430
    MIXING:  cpu time      0.0903: real time      0.0913
    --------------------------------------------
      LOOP:  cpu time     54.2868: real time     54.7044

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.1477165E-02  (-0.6461242E-06)
 number of electron     160.0000004 magnetization 
 augmentation part        4.6922902 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.290359     -0.722728 electrons x Angstroem
 Tr[quadrupol]     -2014.688449

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.153181 eV
 added-field ion interaction         20.816550 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18811E-01    rms(broyden)= 0.18811E-01
  rms(prec ) = 0.27392E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6078
  1.6282  1.3469  1.3469  0.9110  0.9110  0.7357  0.7357  0.6325  0.6325  0.5458
  0.5458  0.4395  0.0445  0.2750  0.2750  0.1311  0.1765  0.1152  0.1194

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.75275272
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148642.89549140
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.73424859
  PAW double counting   =     14410.78417825   -14444.00029792
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2053.34000725
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.76174513 eV

  energy without entropy =     -316.76174513  energy(sigma->0) =     -316.76174513


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




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


    POTLOK:  cpu time      1.6822: real time      1.6902
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     48.0762: real time     48.4517
 BZINTS: Fermi energy:   -5.108295;  160.000000 electrons
         Band energy:-0.205334E+04;  BLOECHL correction:   -0.003314
       DOS:  cpu time      0.0114: real time      0.0114
    CHARGE:  cpu time      3.9345: real time      3.9582
    MIXING:  cpu time      0.0960: real time      0.0965
    --------------------------------------------
      LOOP:  cpu time     53.8059: real time     54.2136

 eigenvalue-minimisations  :  1772
 total energy-change (2. order) :-0.1541322E-02  (-0.1698224E-06)
 number of electron     160.0000004 magnetization 
 augmentation part        4.6925230 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.290268     -0.722677 electrons x Angstroem
 Tr[quadrupol]     -2014.687054

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.153160 eV
 added-field ion interaction         20.815092 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20161E-01    rms(broyden)= 0.20161E-01
  rms(prec ) = 0.28860E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5896
  1.5457  1.3767  1.3767  0.9115  0.9115  0.7600  0.7600  0.6610  0.6610  0.5308
  0.5308  0.4720  0.2780  0.2780  0.0445  0.1766  0.1311  0.1331  0.1331  0.1194

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.75131617
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148642.89974890
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.73431004
  PAW double counting   =     14410.78728675   -14444.00340725
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2053.33591514
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.76328645 eV

  energy without entropy =     -316.76328645  energy(sigma->0) =     -316.76328645


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




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


    POTLOK:  cpu time      1.6852: real time      1.6937
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     41.8317: real time     42.1657
 BZINTS: Fermi energy:   -5.107722;  160.000000 electrons
         Band energy:-0.205333E+04;  BLOECHL correction:   -0.005944
       DOS:  cpu time      0.0113: real time      0.0114
    CHARGE:  cpu time      3.9080: real time      3.9327
    MIXING:  cpu time      0.0985: real time      0.0991
    --------------------------------------------
      LOOP:  cpu time     47.5403: real time     47.9082

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.2572457E-02  (-0.1653746E-07)
 number of electron     160.0000004 magnetization 
 augmentation part        4.6982105 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.290081     -0.722572 electrons x Angstroem
 Tr[quadrupol]     -2014.683274

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.153115 eV
 added-field ion interaction         20.812071 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42559E-01    rms(broyden)= 0.42559E-01
  rms(prec ) = 0.52266E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6275
  2.2582  0.9101  0.9101  1.2303  1.2303  0.8191  0.8191  0.8125  0.8125  0.5471
  0.5471  0.5031  0.5031  0.2857  0.2857  0.0445  0.1159  0.1159  0.1769  0.1311
  0.1196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.74834019
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148642.90305629
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.73442189
  PAW double counting   =     14410.80192687   -14444.01806893
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2053.33229451
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.76585891 eV

  energy without entropy =     -316.76585891  energy(sigma->0) =     -316.76585891


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




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


    POTLOK:  cpu time      1.6800: real time      1.6885
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     45.1282: real time     45.5326
 BZINTS: Fermi energy:   -5.108951;  160.000000 electrons
         Band energy:-0.205334E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0057: real time      0.0057
    CHARGE:  cpu time      3.8798: real time      3.9039
    MIXING:  cpu time      0.1047: real time      0.1053
    --------------------------------------------
      LOOP:  cpu time     50.8040: real time     51.2417

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) : 0.5691136E-02  (-0.2488803E-06)
 number of electron     160.0000004 magnetization 
 augmentation part        4.6837193 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.290677     -0.722906 electrons x Angstroem
 Tr[quadrupol]     -2014.699276

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.153257 eV
 added-field ion interaction         20.821681 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48044E-01    rms(broyden)= 0.48043E-01
  rms(prec ) = 0.55926E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6673
  3.0897  1.4510  1.4510  0.9094  0.9094  0.7846  0.7846  0.7294  0.7294  0.5867
  0.5867  0.5921  0.3986  0.3986  0.2904  0.2904  0.0445  0.1129  0.1129  0.1770
  0.1311  0.1196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.75780853
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148642.90342074
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.73375356
  PAW double counting   =     14410.71333264   -14443.92924749
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2053.33526615
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.76016777 eV

  energy without entropy =     -316.76016777  energy(sigma->0) =     -316.76016777


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




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


    POTLOK:  cpu time      1.6783: real time      1.6872
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     43.9680: real time     44.3118
 BZINTS: Fermi energy:   -5.109871;  160.000000 electrons
         Band energy:-0.205338E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0053: real time      0.0053
    CHARGE:  cpu time      3.8652: real time      3.8890
    MIXING:  cpu time      0.1072: real time      0.1077
    --------------------------------------------
      LOOP:  cpu time     49.6296: real time     50.0066

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) : 0.6238924E-04  (-0.6523726E-06)
 number of electron     160.0000004 magnetization 
 augmentation part        4.6837582 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.290785     -0.722967 electrons x Angstroem
 Tr[quadrupol]     -2014.700522

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.153283 eV
 added-field ion interaction         20.823430 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47766E-01    rms(broyden)= 0.47766E-01
  rms(prec ) = 0.55650E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6855
  2.9285  1.6615  1.6615  0.9101  0.9101  0.7116  0.7116  0.7611  0.7611  0.7164
  0.7164  0.5013  0.5013  0.5203  0.5203  0.2858  0.2858  0.0445  0.1769  0.1311
  0.1150  0.1150  0.1196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.75953177
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148642.85987340
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.73330839
  PAW double counting   =     14410.70790107   -14443.92383185
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2053.38001325
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.76010538 eV

  energy without entropy =     -316.76010538  energy(sigma->0) =     -316.76010538


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




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


    POTLOK:  cpu time      1.6790: real time      1.6879
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     46.6834: real time     47.0449
 BZINTS: Fermi energy:   -5.109049;  160.000000 electrons
         Band energy:-0.205346E+04;  BLOECHL correction:   -0.000436
       DOS:  cpu time      0.0107: real time      0.0108
    CHARGE:  cpu time      3.9259: real time      3.9505
    MIXING:  cpu time      0.1132: real time      0.1138
    --------------------------------------------
      LOOP:  cpu time     52.4178: real time     52.8136

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.3909599E-03  (-0.3839884E-06)
 number of electron     160.0000004 magnetization 
 augmentation part        4.6984091 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.290335     -0.722714 electrons x Angstroem
 Tr[quadrupol]     -2014.693602

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.153176 eV
 added-field ion interaction         20.816167 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41546E-01    rms(broyden)= 0.41546E-01
  rms(prec ) = 0.50498E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7286
  2.8577  2.0557  2.0557  0.9093  0.9093  0.8777  0.8777  0.7478  0.7478  0.7344
  0.7344  0.5298  0.5298  0.6160  0.5147  0.5147  0.2861  0.2861  0.0445  0.1148
  0.1148  0.1769  0.1311  0.1196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.75237523
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148642.77676938
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.73246898
  PAW double counting   =     14410.70030708   -14443.91626586
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2053.45548426
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.76049634 eV

  energy without entropy =     -316.76049634  energy(sigma->0) =     -316.76049634


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




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


    POTLOK:  cpu time      1.6820: real time      1.6907
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     43.1726: real time     43.5082
 BZINTS: Fermi energy:   -5.109767;  160.000000 electrons
         Band energy:-0.205343E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0055: real time      0.0056
    CHARGE:  cpu time      3.8645: real time      3.8888
    MIXING:  cpu time      0.1176: real time      0.1182
    --------------------------------------------
      LOOP:  cpu time     48.8477: real time     49.2170

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) : 0.2107177E-03  (-0.4439337E-06)
 number of electron     160.0000004 magnetization 
 augmentation part        4.6837631 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.291218     -0.723209 electrons x Angstroem
 Tr[quadrupol]     -2014.714500

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.153385 eV
 added-field ion interaction         20.830410 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47886E-01    rms(broyden)= 0.47886E-01
  rms(prec ) = 0.55774E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7709
  2.8735  2.3981  2.3981  0.9091  0.9091  1.0947  1.0947  0.7423  0.7423  0.7407
  0.7407  0.5260  0.5260  0.5952  0.5952  0.5569  0.5569  0.2861  0.2861  0.0445
  0.1769  0.1311  0.1148  0.1148  0.1196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.76640875
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148642.81253584
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.73236975
  PAW double counting   =     14410.66622614   -14443.88202524
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2053.43360106
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.76028562 eV

  energy without entropy =     -316.76028562  energy(sigma->0) =     -316.76028562


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




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


    POTLOK:  cpu time      1.6807: real time      1.6895
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     44.0569: real time     44.4224
 BZINTS: Fermi energy:   -5.109223;  160.000000 electrons
         Band energy:-0.205349E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0063: real time      0.0063
    CHARGE:  cpu time      3.8792: real time      3.9036
    MIXING:  cpu time      0.1223: real time      0.1230
    --------------------------------------------
      LOOP:  cpu time     49.7509: real time     50.1503

 eigenvalue-minimisations  :  1596
 total energy-change (2. order) : 0.2007239E-03  (-0.6101195E-06)
 number of electron     160.0000004 magnetization 
 augmentation part        4.6984283 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.290353     -0.722725 electrons x Angstroem
 Tr[quadrupol]     -2014.701494

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.153180 eV
 added-field ion interaction         20.816460 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41377E-01    rms(broyden)= 0.41376E-01
  rms(prec ) = 0.50296E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7754
  2.6301  2.6301  2.5927  0.9090  0.9090  1.1505  1.1505  0.7394  0.7394  0.7644
  0.7644  0.7286  0.7286  0.5254  0.5254  0.5181  0.5181  0.0445  0.3637  0.2861
  0.2861  0.1148  0.1148  0.1311  0.1769  0.1196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.75266442
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148642.74175772
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.73182901
  PAW double counting   =     14410.66882603   -14443.88469220
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2053.48982632
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.76008490 eV

  energy without entropy =     -316.76008490  energy(sigma->0) =     -316.76008490


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




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


    POTLOK:  cpu time      1.6857: real time      1.6945
    SETDIJ:  cpu time      0.0075: real time      0.0075
     EDDAV:  cpu time     40.9716: real time     41.3387
 BZINTS: Fermi energy:   -5.110508;  160.000000 electrons
         Band energy:-0.205349E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0064: real time      0.0065
    CHARGE:  cpu time      3.8464: real time      3.8775
    MIXING:  cpu time      0.1264: real time      0.1274
    --------------------------------------------
      LOOP:  cpu time     46.6441: real time     47.0522

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.4149458E-04  (-0.2056442E-06)
 number of electron     160.0000004 magnetization 
 augmentation part        4.6907812 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.291094     -0.723140 electrons x Angstroem
 Tr[quadrupol]     -2014.718875

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.153356 eV
 added-field ion interaction         20.828416 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11160E-01    rms(broyden)= 0.11160E-01
  rms(prec ) = 0.18714E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7710
  2.7346  2.7346  2.5414  0.9090  0.9090  1.1649  1.1649  0.7455  0.7455  0.7655
  0.7655  0.7411  0.7411  0.5288  0.5288  0.5180  0.5180  0.3930  0.3930  0.2861
  0.2861  0.0445  0.1769  0.1311  0.1148  0.1148  0.1196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.76444445
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148642.75663957
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.73164224
  PAW double counting   =     14410.63578687   -14443.85153782
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2053.48669444
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.76012639 eV

  energy without entropy =     -316.76012639  energy(sigma->0) =     -316.76012639


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




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


    POTLOK:  cpu time      1.6890: real time      1.6997
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     41.5068: real time     42.0398
 BZINTS: Fermi energy:   -5.110451;  160.000000 electrons
         Band energy:-0.205349E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0065: real time      0.0065
    CHARGE:  cpu time      3.8759: real time      3.9008
    MIXING:  cpu time      0.1350: real time      0.1357
    --------------------------------------------
      LOOP:  cpu time     47.2188: real time     47.7881

 eigenvalue-minimisations  :  1456
 total energy-change (2. order) : 0.4098722E-04  (-0.7211400E-07)
 number of electron     160.0000004 magnetization 
 augmentation part        4.6842324 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.290948     -0.723058 electrons x Angstroem
 Tr[quadrupol]     -2014.717455

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.153321 eV
 added-field ion interaction         20.826060 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44780E-01    rms(broyden)= 0.44780E-01
  rms(prec ) = 0.52145E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7996
  2.8652  2.8652  2.6648  0.9090  0.9090  1.1657  1.1657  0.7953  0.7953  0.7578
  0.7578  0.7246  0.7246  0.7052  0.5360  0.5360  0.6054  0.6054  0.5132  0.5132
  0.2861  0.2861  0.0445  0.1311  0.1769  0.1148  0.1148  0.1196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.76212303
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148642.75468909
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.73173170
  PAW double counting   =     14410.64618455   -14443.86195629
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2053.48635118
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.76008541 eV

  energy without entropy =     -316.76008541  energy(sigma->0) =     -316.76008541


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




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


    POTLOK:  cpu time      1.6801: real time      1.6886
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     40.9463: real time     41.2823
 BZINTS: Fermi energy:   -5.109494;  160.000000 electrons
         Band energy:-0.205354E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0057: real time      0.0057
    CHARGE:  cpu time      3.8618: real time      3.8875
    MIXING:  cpu time      0.1363: real time      0.1370
    --------------------------------------------
      LOOP:  cpu time     46.6358: real time     47.0068

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) :-0.1570717E-04  (-0.3830049E-06)
 number of electron     160.0000004 magnetization 
 augmentation part        4.6984454 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.290356     -0.722726 electrons x Angstroem
 Tr[quadrupol]     -2014.707707

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.153181 eV
 added-field ion interaction         20.816509 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41398E-01    rms(broyden)= 0.41397E-01
  rms(prec ) = 0.50317E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8487
  3.1729  3.1729  2.9204  0.9090  0.9090  1.2669  1.2669  1.0057  1.0057  0.7790
  0.7790  0.8536  0.8536  0.6920  0.6920  0.5321  0.5321  0.5215  0.5215  0.4760
  0.4760  0.2861  0.2861  0.0445  0.1769  0.1311  0.1148  0.1148  0.1196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.75271228
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148642.68903274
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.73114491
  PAW double counting   =     14410.64419395   -14443.86000791
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2053.54198348
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.76010111 eV

  energy without entropy =     -316.76010111  energy(sigma->0) =     -316.76010111


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




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


    POTLOK:  cpu time      1.6828: real time      1.6918
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     40.4796: real time     40.7999
 BZINTS: Fermi energy:   -5.110557;  160.000000 electrons
         Band energy:-0.205353E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0055: real time      0.0055
    CHARGE:  cpu time      3.8625: real time      3.8863
    MIXING:  cpu time      0.1450: real time      0.1457
    --------------------------------------------
      LOOP:  cpu time     46.1808: real time     46.5347

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) : 0.5203325E-04  (-0.2070777E-06)
 number of electron     160.0000004 magnetization 
 augmentation part        4.6921349 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.290834     -0.722994 electrons x Angstroem
 Tr[quadrupol]     -2014.720039

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.153294 eV
 added-field ion interaction         20.824212 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17334E-01    rms(broyden)= 0.17334E-01
  rms(prec ) = 0.25875E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8464
  3.2274  3.2274  2.8529  1.4651  1.4651  0.9090  0.9090  1.0081  1.0081  0.8626
  0.8626  0.7679  0.7679  0.7002  0.7002  0.5310  0.5310  0.5106  0.5106  0.4597
  0.4209  0.4209  0.0445  0.2861  0.2861  0.1148  0.1148  0.1311  0.1769  0.1196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.76030222
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148642.70599647
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.73112665
  PAW double counting   =     14410.62962350   -14443.84534713
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2053.53262973
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.76004908 eV

  energy without entropy =     -316.76004908  energy(sigma->0) =     -316.76004908


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




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


    POTLOK:  cpu time      1.6848: real time      1.6937
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     42.6515: real time     42.9819
 BZINTS: Fermi energy:   -5.110009;  160.000000 electrons
         Band energy:-0.205354E+04;  BLOECHL correction:   -0.001482
       DOS:  cpu time      0.0114: real time      0.0114
    CHARGE:  cpu time      3.9185: real time      3.9428
    MIXING:  cpu time      0.1490: real time      0.1498
    --------------------------------------------
      LOOP:  cpu time     48.4207: real time     48.7850

 eigenvalue-minimisations  :  1480
 total energy-change (2. order) :-0.1431933E-02  (-0.3601577E-07)
 number of electron     160.0000004 magnetization 
 augmentation part        4.6923218 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.290691     -0.722914 electrons x Angstroem
 Tr[quadrupol]     -2014.717526

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.153260 eV
 added-field ion interaction         20.821918 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18441E-01    rms(broyden)= 0.18441E-01
  rms(prec ) = 0.27029E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8492
  3.5974  3.5974  1.8191  1.8191  0.9090  0.9090  1.2744  1.2744  0.7050  0.8842
  0.8842  0.7691  0.7691  0.7425  0.7425  0.5326  0.5326  0.6503  0.6503  0.5267
  0.5267  0.4675  0.4675  0.0445  0.2861  0.2861  0.1148  0.1148  0.1311  0.1769
  0.1196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.75804138
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148642.70039364
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.73118113
  PAW double counting   =     14410.63764300   -14443.85339026
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2053.53743451
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.76148101 eV

  energy without entropy =     -316.76148101  energy(sigma->0) =     -316.76148101


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




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


    POTLOK:  cpu time      1.6846: real time      1.6943
    SETDIJ:  cpu time      0.0059: real time      0.0060
     EDDAV:  cpu time     45.2124: real time     45.5922
 BZINTS: Fermi energy:   -5.109922;  160.000000 electrons
         Band energy:-0.205354E+04;  BLOECHL correction:   -0.001834
       DOS:  cpu time      0.0104: real time      0.0105
    CHARGE:  cpu time      3.9217: real time      3.9510
    MIXING:  cpu time      0.1581: real time      0.1593
    --------------------------------------------
      LOOP:  cpu time     50.9930: real time     51.4133

 eigenvalue-minimisations  :  1668
 total energy-change (2. order) :-0.3450051E-03  (-0.6894458E-08)
 number of electron     160.0000004 magnetization 
 augmentation part        4.6923731 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.290671     -0.722903 electrons x Angstroem
 Tr[quadrupol]     -2014.717107

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.153255 eV
 added-field ion interaction         20.821584 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18732E-01    rms(broyden)= 0.18732E-01
  rms(prec ) = 0.27335E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8245
  3.5694  3.5694  1.8458  1.8458  0.9090  0.9090  1.2552  1.2552  0.7439  0.8810
  0.8810  0.7682  0.7682  0.7378  0.7378  0.5325  0.5325  0.6502  0.6502  0.5276
  0.5276  0.4641  0.4641  0.2861  0.2861  0.0445  0.1148  0.1148  0.1311  0.1769
  0.1196  0.0833

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.75771313
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148642.69851319
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.73116504
  PAW double counting   =     14410.63676550   -14443.85251297
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2053.53931540
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.76182602 eV

  energy without entropy =     -316.76182602  energy(sigma->0) =     -316.76182602


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




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


    POTLOK:  cpu time      1.6852: real time      1.6948
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     38.3115: real time     38.6285
 BZINTS: Fermi energy:   -5.109938;  160.000000 electrons
         Band energy:-0.205354E+04;  BLOECHL correction:   -0.001758
       DOS:  cpu time      0.0107: real time      0.0107
    CHARGE:  cpu time      3.9082: real time      3.9384
    MIXING:  cpu time      0.1620: real time      0.1630
    --------------------------------------------
      LOOP:  cpu time     44.0832: real time     44.4411

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) : 0.7239430E-04  (-0.1145888E-08)
 number of electron     160.0000004 magnetization 
 augmentation part        4.6923629 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.290676     -0.722905 electrons x Angstroem
 Tr[quadrupol]     -2014.717210

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.153257 eV
 added-field ion interaction         20.821661 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18677E-01    rms(broyden)= 0.18677E-01
  rms(prec ) = 0.27281E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8253
  3.4471  3.4471  1.8195  1.8195  0.9090  0.9090  0.9697  1.2406  1.2406  0.8485
  0.8485  0.7720  0.7720  0.7527  0.7527  0.6682  0.6682  0.5326  0.5326  0.4967
  0.4967  0.5265  0.5265  0.4821  0.4821  0.0445  0.2861  0.2861  0.1148  0.1148
  0.1311  0.1769  0.1196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.75778820
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148642.69790815
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.73115546
  PAW double counting   =     14410.63539965   -14443.85114697
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2053.53991370
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.76175362 eV

  energy without entropy =     -316.76175362  energy(sigma->0) =     -316.76175362


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




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


    POTLOK:  cpu time      1.6851: real time      1.6960
    SETDIJ:  cpu time      0.0060: real time      0.0061
     EDDAV:  cpu time     39.6216: real time     39.9305
 BZINTS: Fermi energy:   -5.109510;  160.000000 electrons
         Band energy:-0.205352E+04;  BLOECHL correction:   -0.002943
       DOS:  cpu time      0.0105: real time      0.0106
    CHARGE:  cpu time      3.9403: real time      3.9648
    MIXING:  cpu time      0.1696: real time      0.1705
    --------------------------------------------
      LOOP:  cpu time     45.4331: real time     45.7783

 eigenvalue-minimisations  :  1336
 total energy-change (2. order) :-0.1128865E-02  (-0.1478720E-07)
 number of electron     160.0000004 magnetization 
 augmentation part        4.6924114 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.290555     -0.722838 electrons x Angstroem
 Tr[quadrupol]     -2014.715333

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.153228 eV
 added-field ion interaction         20.819716 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18822E-01    rms(broyden)= 0.18822E-01
  rms(prec ) = 0.27335E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8381
  2.8564  2.8564  1.5903  1.8839  1.8839  0.9090  0.9090  1.3372  1.3372  0.8548
  0.8548  0.7834  0.7834  0.8982  0.8982  0.8005  0.8005  0.5339  0.5339  0.6823
  0.6823  0.4869  0.4869  0.5241  0.5241  0.5293  0.0445  0.2861  0.2861  0.1148
  0.1148  0.1311  0.1769  0.1196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.75587236
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148642.72045437
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.73140330
  PAW double counting   =     14410.65098575   -14443.86674396
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2053.51681744
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.76288249 eV

  energy without entropy =     -316.76288249  energy(sigma->0) =     -316.76288249


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




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


    POTLOK:  cpu time      1.6857: real time      1.6942
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     39.7920: real time     40.1248
 BZINTS: Fermi energy:   -5.109626;  160.000000 electrons
         Band energy:-0.205344E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0066: real time      0.0067
    CHARGE:  cpu time      3.8644: real time      3.8898
    MIXING:  cpu time      0.1728: real time      0.1737
    --------------------------------------------
      LOOP:  cpu time     45.5271: real time     45.8947

 eigenvalue-minimisations  :  1336
 total energy-change (2. order) : 0.2841021E-02  (-0.1070821E-06)
 number of electron     160.0000004 magnetization 
 augmentation part        4.6837949 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.290547     -0.722833 electrons x Angstroem
 Tr[quadrupol]     -2014.715486

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.153226 eV
 added-field ion interaction         20.819594 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47993E-01    rms(broyden)= 0.47992E-01
  rms(prec ) = 0.55857E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8578
  3.0373  3.0373  1.9900  1.9696  1.9696  0.9090  0.9090  1.2998  1.2998  0.8811
  0.8811  0.9492  0.9492  0.7719  0.7719  0.5337  0.5337  0.7284  0.7284  0.6505
  0.6505  0.7043  0.4936  0.4936  0.5682  0.5184  0.5184  0.0445  0.2861  0.2861
  0.1148  0.1148  0.1311  0.1769  0.1196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.75575201
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148642.79361193
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.73197608
  PAW double counting   =     14410.68279071   -14443.89855404
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2053.44126617
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.76004147 eV

  energy without entropy =     -316.76004147  energy(sigma->0) =     -316.76004147


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




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


    POTLOK:  cpu time      1.6807: real time      1.6889
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     42.3241: real time     42.6536
 BZINTS: Fermi energy:   -5.109220;  160.000000 electrons
         Band energy:-0.205351E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0063: real time      0.0063
    CHARGE:  cpu time      3.8729: real time      3.8993
    MIXING:  cpu time      0.1821: real time      0.1837
    --------------------------------------------
      LOOP:  cpu time     48.0717: real time     48.4375

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3613411E-04  (-0.5205183E-06)
 number of electron     160.0000004 magnetization 
 augmentation part        4.6984407 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.290109     -0.722588 electrons x Angstroem
 Tr[quadrupol]     -2014.707687

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.153122 eV
 added-field ion interaction         20.812529 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41339E-01    rms(broyden)= 0.41339E-01
  rms(prec ) = 0.50265E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8827
  3.6816  2.3870  2.2652  2.2652  1.7378  1.5097  1.5097  0.9090  0.9090  0.9652
  0.9652  0.9177  0.9177  0.7602  0.7602  0.7529  0.7529  0.7813  0.7813  0.5341
  0.5341  0.6729  0.6729  0.4944  0.4944  0.5200  0.5200  0.5299  0.0445  0.2861
  0.2861  0.1148  0.1148  0.1311  0.1769  0.1196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.74879102
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148642.71947329
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.73131263
  PAW double counting   =     14410.68086748   -14443.89668181
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2053.50776552
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.76007760 eV

  energy without entropy =     -316.76007760  energy(sigma->0) =     -316.76007760


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




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


    POTLOK:  cpu time      1.6821: real time      1.6928
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     39.8582: real time     40.2017
 BZINTS: Fermi energy:   -5.108462;  160.000000 electrons
         Band energy:-0.205344E+04;  BLOECHL correction:   -0.004889
       DOS:  cpu time      0.0112: real time      0.0113
    CHARGE:  cpu time      3.9002: real time      3.9327
    MIXING:  cpu time      0.1867: real time      0.1883
    --------------------------------------------
      LOOP:  cpu time     45.6439: real time     46.0324

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) :-0.4726729E-02  (-0.2696110E-06)
 number of electron     160.0000004 magnetization 
 augmentation part        4.6928607 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.290234     -0.722658 electrons x Angstroem
 Tr[quadrupol]     -2014.714446

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.153152 eV
 added-field ion interaction         20.814536 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21666E-01    rms(broyden)= 0.21666E-01
  rms(prec ) = 0.30523E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8920
  3.5849  3.5849  2.7920  1.5217  1.5217  1.5553  1.5553  0.9090  0.9090  1.0673
  1.0673  0.7594  0.7594  0.8252  0.8252  0.7596  0.7596  0.8174  0.8174  0.5342
  0.5342  0.6777  0.6777  0.4921  0.4921  0.5257  0.5257  0.0445  0.1148  0.1148
  0.4397  0.4397  0.2861  0.2861  0.1311  0.1769  0.1196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.75076869
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148642.79453232
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.73182306
  PAW double counting   =     14410.69452159   -14443.91026790
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2053.43998933
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.76480433 eV

  energy without entropy =     -316.76480433  energy(sigma->0) =     -316.76480433


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




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


    POTLOK:  cpu time      1.6834: real time      1.6947
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     39.3044: real time     39.6457
 BZINTS: Fermi energy:   -5.108382;  160.000000 electrons
         Band energy:-0.205342E+04;  BLOECHL correction:   -0.004296
       DOS:  cpu time      0.0106: real time      0.0107
    CHARGE:  cpu time      3.9128: real time      3.9458
    MIXING:  cpu time      0.1942: real time      0.1959
    --------------------------------------------
      LOOP:  cpu time     45.1110: real time     45.4983

 eigenvalue-minimisations  :  1336
 total energy-change (2. order) : 0.5099326E-03  (-0.6285206E-07)
 number of electron     160.0000004 magnetization 
 augmentation part        4.6986265 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.290019     -0.722537 electrons x Angstroem
 Tr[quadrupol]     -2014.711105

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.153101 eV
 added-field ion interaction         20.811062 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42930E-01    rms(broyden)= 0.42930E-01
  rms(prec ) = 0.52792E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8696
  3.5724  3.5724  2.7773  1.5261  1.5261  1.5548  1.5548  0.9090  0.9090  1.0667
  1.0667  0.7596  0.7596  0.8314  0.8314  0.7592  0.7592  0.8215  0.8215  0.5341
  0.5341  0.6759  0.6759  0.4922  0.4922  0.5259  0.5259  0.4464  0.4464  0.0445
  0.2861  0.2861  0.1148  0.1148  0.0416  0.1311  0.1769  0.1196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.74734523
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148642.81034609
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.73194098
  PAW double counting   =     14410.69868384   -14443.91443274
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2053.42035750
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.76429440 eV

  energy without entropy =     -316.76429440  energy(sigma->0) =     -316.76429440


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




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


    POTLOK:  cpu time      1.6773: real time      1.6900
    SETDIJ:  cpu time      0.0056: real time      0.0057
     EDDAV:  cpu time     41.7739: real time     42.1319
 BZINTS: Fermi energy:   -5.108601;  160.000000 electrons
         Band energy:-0.205341E+04;  BLOECHL correction:   -0.003046
       DOS:  cpu time      0.0114: real time      0.0114
    CHARGE:  cpu time      3.9009: real time      3.9257
    MIXING:  cpu time      0.2006: real time      0.2020
    --------------------------------------------
      LOOP:  cpu time     47.5696: real time     47.9667

 eigenvalue-minimisations  :  1464
 total energy-change (2. order) : 0.1179184E-02  (-0.1151762E-06)
 number of electron     160.0000004 magnetization 
 augmentation part        4.6993260 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.290050     -0.722555 electrons x Angstroem
 Tr[quadrupol]     -2014.715806

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.153108 eV
 added-field ion interaction         20.811568 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44862E-01    rms(broyden)= 0.44862E-01
  rms(prec ) = 0.55612E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8695
  3.5726  3.5726  2.7802  1.6500  1.6500  1.4368  1.4368  0.9090  0.9090  1.0967
  1.0967  0.4031  0.7593  0.7593  0.8086  0.8086  0.8104  0.8104  0.7544  0.7544
  0.6833  0.6833  0.5342  0.5342  0.5241  0.5241  0.4830  0.4830  0.4749  0.4749
  0.4576  0.0445  0.2861  0.2861  0.1148  0.1148  0.1311  0.1769  0.1196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.74784370
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148642.81663572
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.73182961
  PAW double counting   =     14410.67632793   -14443.89201842
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2053.41333418
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.76311521 eV

  energy without entropy =     -316.76311521  energy(sigma->0) =     -316.76311521


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




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


    POTLOK:  cpu time      1.6795: real time      1.6878
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     39.0948: real time     39.4041
 BZINTS: Fermi energy:   -5.108339;  160.000000 electrons
         Band energy:-0.205341E+04;  BLOECHL correction:   -0.007874
       DOS:  cpu time      0.0115: real time      0.0116
    CHARGE:  cpu time      3.9236: real time      3.9475
    MIXING:  cpu time      0.2103: real time      0.2114
    --------------------------------------------
      LOOP:  cpu time     44.9254: real time     45.2680

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) :-0.4746228E-02  (-0.4077881E-07)
 number of electron     160.0000004 magnetization 
 augmentation part        4.6992519 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.290158     -0.722615 electrons x Angstroem
 Tr[quadrupol]     -2014.715425

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.153134 eV
 added-field ion interaction         20.813306 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46392E-01    rms(broyden)= 0.46392E-01
  rms(prec ) = 0.57818E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8498
  3.5490  3.5490  2.8126  1.6380  1.6380  1.4447  1.4447  0.9090  0.9090  1.0899
  1.0899  0.7594  0.7594  0.8122  0.8122  0.7553  0.7553  0.8165  0.8165  0.2403
  0.2403  0.5341  0.5341  0.6840  0.6840  0.1148  0.1148  0.0445  0.5240  0.5240
  0.4854  0.4854  0.4805  0.4805  0.4603  0.2861  0.2861  0.1311  0.1769  0.1196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.74955653
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148642.82382207
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.73195611
  PAW double counting   =     14410.68738860   -14443.90309026
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2053.41272223
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.76786144 eV

  energy without entropy =     -316.76786144  energy(sigma->0) =     -316.76786144


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




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


    POTLOK:  cpu time      1.6799: real time      1.6884
    SETDIJ:  cpu time      0.0056: real time      0.0057
     EDDAV:  cpu time     41.9315: real time     42.3805
 BZINTS: Fermi energy:   -5.108344;  160.000000 electrons
         Band energy:-0.205339E+04;  BLOECHL correction:   -0.004634
       DOS:  cpu time      0.0113: real time      0.0113
    CHARGE:  cpu time      3.9036: real time      3.9336
    MIXING:  cpu time      0.2163: real time      0.2177
    --------------------------------------------
      LOOP:  cpu time     47.7481: real time     48.2370

 eigenvalue-minimisations  :  1456
 total energy-change (2. order) : 0.3263152E-02  (-0.1273732E-07)
 number of electron     160.0000004 magnetization 
 augmentation part        4.6927735 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.290187     -0.722632 electrons x Angstroem
 Tr[quadrupol]     -2014.717688

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.153141 eV
 added-field ion interaction         20.813781 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21363E-01    rms(broyden)= 0.21363E-01
  rms(prec ) = 0.30329E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8503
  3.5475  3.5475  2.8976  1.6824  1.6824  1.3989  1.3989  0.9090  0.9090  1.0919
  1.0919  0.4663  0.4663  0.7582  0.7582  0.7949  0.7949  0.8201  0.8201  0.7566
  0.7566  0.6844  0.6844  0.5342  0.5342  0.5243  0.5243  0.5045  0.5045  0.4748
  0.4748  0.0445  0.1148  0.1148  0.4589  0.2861  0.2861  0.1311  0.1769  0.1196
  0.3375

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.75002503
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148642.84126334
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.73213876
  PAW double counting   =     14410.69894767   -14443.91465127
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2053.39266701
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.76459829 eV

  energy without entropy =     -316.76459829  energy(sigma->0) =     -316.76459829


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




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


    POTLOK:  cpu time      1.6827: real time      1.6921
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     38.3826: real time     38.6868
 BZINTS: Fermi energy:   -5.108709;  160.000000 electrons
         Band energy:-0.205334E+04;  BLOECHL correction:   -0.001027
       DOS:  cpu time      0.0108: real time      0.0108
    CHARGE:  cpu time      3.9208: real time      3.9462
    MIXING:  cpu time      0.2306: real time      0.2322
    --------------------------------------------
      LOOP:  cpu time     44.2332: real time     44.5739

 eigenvalue-minimisations  :  1284
 total energy-change (2. order) : 0.3588342E-02  (-0.6890903E-07)
 number of electron     160.0000004 magnetization 
 augmentation part        4.6922286 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.290254     -0.722669 electrons x Angstroem
 Tr[quadrupol]     -2014.720075

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.153156 eV
 added-field ion interaction         20.814857 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18093E-01    rms(broyden)= 0.18093E-01
  rms(prec ) = 0.26687E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8885
  3.5198  3.3610  3.3610  1.7420  1.7420  1.1515  1.1515  0.9090  0.9090  1.3572
  1.3572  0.9653  0.9653  0.7587  0.7587  0.7843  0.7843  0.8465  0.8465  0.7838
  0.7838  0.5557  0.5557  0.5340  0.5340  0.6591  0.6591  0.6030  0.6030  0.4924
  0.4924  0.5201  0.5201  0.4760  0.0445  0.2861  0.2861  0.1148  0.1148  0.1311
  0.1769  0.1196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.75108434
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148642.88864209
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.73255896
  PAW double counting   =     14410.72481770   -14443.94054278
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2053.34315796
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.76100995 eV

  energy without entropy =     -316.76100995  energy(sigma->0) =     -316.76100995


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




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


    POTLOK:  cpu time      1.6869: real time      1.6959
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     42.0466: real time     42.4355
 BZINTS: Fermi energy:   -5.108901;  160.000000 electrons
         Band energy:-0.205333E+04;  BLOECHL correction:   -0.000180
       DOS:  cpu time      0.0104: real time      0.0104
    CHARGE:  cpu time      3.9093: real time      3.9352
    MIXING:  cpu time      0.2336: real time      0.2348
    --------------------------------------------
      LOOP:  cpu time     47.8926: real time     48.3177

 eigenvalue-minimisations  :  1480
 total energy-change (2. order) : 0.8404852E-03  (-0.2013319E-07)
 number of electron     160.0000004 magnetization 
 augmentation part        4.6921162 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.290287     -0.722688 electrons x Angstroem
 Tr[quadrupol]     -2014.720632

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.153164 eV
 added-field ion interaction         20.815394 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17420E-01    rms(broyden)= 0.17420E-01
  rms(prec ) = 0.25965E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8684
  3.4883  3.3718  3.3718  1.7303  1.7303  1.1322  1.1322  0.9090  0.9090  1.3608
  1.3608  0.9494  0.9494  0.7587  0.7587  0.7826  0.7826  0.8464  0.8464  0.7839
  0.7839  0.5638  0.5638  0.5340  0.5340  0.6597  0.6597  0.6014  0.6014  0.4925
  0.4925  0.5200  0.5200  0.4796  0.2861  0.2861  0.0445  0.1042  0.1148  0.1148
  0.1311  0.1769  0.1196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.75161403
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148642.90329888
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.73267260
  PAW double counting   =     14410.73125016   -14443.94698446
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2053.32829478
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.76016946 eV

  energy without entropy =     -316.76016946  energy(sigma->0) =     -316.76016946


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




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


    POTLOK:  cpu time      1.6879: real time      1.6967
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     41.8321: real time     42.1576
 BZINTS: Fermi energy:   -5.108902;  160.000000 electrons
         Band energy:-0.205333E+04;  BLOECHL correction:   -0.000183
       DOS:  cpu time      0.0107: real time      0.0107
    CHARGE:  cpu time      3.9209: real time      3.9449
    MIXING:  cpu time      0.2434: real time      0.2447
    --------------------------------------------
      LOOP:  cpu time     47.7005: real time     48.0604

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.3105049E-05  (-0.2710676E-08)
 number of electron     160.0000004 magnetization 
 augmentation part        4.6921143 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.290287     -0.722687 electrons x Angstroem
 Tr[quadrupol]     -2014.720608

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.153164 eV
 added-field ion interaction         20.815388 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17418E-01    rms(broyden)= 0.17418E-01
  rms(prec ) = 0.25962E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8593
  3.4968  3.4968  3.3778  1.8130  1.8130  0.9090  0.9090  1.0921  1.0921  1.2528
  1.2528  0.9301  0.9301  0.4471  0.7580  0.7580  0.7710  0.7710  0.7776  0.7776
  0.8356  0.8356  0.5901  0.5901  0.5339  0.5339  0.6658  0.6658  0.5886  0.5886
  0.4925  0.4925  0.5205  0.5205  0.4820  0.0445  0.1148  0.1148  0.2861  0.2861
  0.1311  0.1769  0.1196  0.1731

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.75160812
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148642.90387701
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.73267606
  PAW double counting   =     14410.73140378   -14443.94713852
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2053.32771688
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.76017257 eV

  energy without entropy =     -316.76017257  energy(sigma->0) =     -316.76017257


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




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


    POTLOK:  cpu time      1.6851: real time      1.6939
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     37.5085: real time     37.8225
 BZINTS: Fermi energy:   -5.108983;  160.000000 electrons
         Band energy:-0.205333E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0066: real time      0.0066
    CHARGE:  cpu time      3.8583: real time      3.8839
    MIXING:  cpu time      0.2212: real time      0.2224
    --------------------------------------------
      LOOP:  cpu time     43.2856: real time     43.6351

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) : 0.1800655E-03  (-0.1270355E-08)
 number of electron     160.0000004 magnetization 
 augmentation part        4.6920862 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.290306     -0.722698 electrons x Angstroem
 Tr[quadrupol]     -2014.720967

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.153169 eV
 added-field ion interaction         20.815701 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17258E-01    rms(broyden)= 0.17258E-01
  rms(prec ) = 0.25793E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9396
  2.5236  2.5236  2.8569  2.8569  2.4775  2.4775  0.8074  0.8835  0.8835  1.0911
  1.0911  1.1727  1.1727  0.5733  0.5733  0.7353  0.7353  1.0003  1.0003  0.4474
  0.4474  0.8435  0.8435  0.7356  0.7356  0.0748  0.0748  0.0210  0.0005  0.1140
  0.6909  0.6909  0.7201  0.7201  0.4631  0.4631  0.4283  0.5315  0.5315  0.5691

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.75191611
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148642.90394620
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.73269310
  PAW double counting   =     14410.72960399   -14443.94534502
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2053.32778637
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.75999250 eV

  energy without entropy =     -316.75999250  energy(sigma->0) =     -316.75999250


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




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


    POTLOK:  cpu time      1.6842: real time      1.6930
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     38.8784: real time     39.1819
 BZINTS: Fermi energy:   -5.109148;  160.000000 electrons
         Band energy:-0.205333E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0050: real time      0.0050
    CHARGE:  cpu time      3.8717: real time      3.8980
    MIXING:  cpu time      0.2189: real time      0.2200
    --------------------------------------------
      LOOP:  cpu time     44.6637: real time     45.0036

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) :-0.6362208E-04  (-0.3305708E-07)
 number of electron     160.0000004 magnetization 
 augmentation part        4.6921090 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.290438     -0.722772 electrons x Angstroem
 Tr[quadrupol]     -2014.722627

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.153200 eV
 added-field ion interaction         20.817826 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17430E-01    rms(broyden)= 0.17430E-01
  rms(prec ) = 0.25960E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9948
  4.3565  3.1665  1.9285  1.9285  2.6744  2.4369  2.4369  1.2273  1.2273  1.4585
  1.4585  0.6691  0.6691  0.5757  0.5757  0.7612  0.7612  0.4944  0.4944  0.1057
  0.8400  0.8400  0.7369  0.7369  0.0278  0.0278  0.0001  0.1149  0.9041  0.7447
  0.7447  0.5047  0.5047  0.7330  0.7330  0.7172  0.4834  0.4834  0.5632  0.5632
  0.3762

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.75400995
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148642.90339811
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.73239156
  PAW double counting   =     14410.72349407   -14443.93920062
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2053.33022486
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.76005612 eV

  energy without entropy =     -316.76005612  energy(sigma->0) =     -316.76005612


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




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


    POTLOK:  cpu time      1.6860: real time      1.6943
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     41.3115: real time     41.6266
 BZINTS: Fermi energy:   -5.109156;  160.000000 electrons
         Band energy:-0.205332E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0053: real time      0.0053
    CHARGE:  cpu time      3.8583: real time      3.8829
    MIXING:  cpu time      0.2244: real time      0.2255
    --------------------------------------------
      LOOP:  cpu time     47.0910: real time     47.4403

 eigenvalue-minimisations  :  1448
 total energy-change (2. order) : 0.4895155E-05  (-0.2187455E-07)
 number of electron     160.0000004 magnetization 
 augmentation part        4.6921112 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.290399     -0.722751 electrons x Angstroem
 Tr[quadrupol]     -2014.722030

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.153191 eV
 added-field ion interaction         20.817207 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17450E-01    rms(broyden)= 0.17450E-01
  rms(prec ) = 0.25977E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9778
  4.4512  3.1953  1.9360  1.9360  2.6800  2.3653  2.3653  1.2236  1.2236  1.5057
  1.5057  0.6557  0.6557  0.5603  0.5603  0.7432  0.7432  0.1376  0.4940  0.4940
  0.7362  0.7362  0.8485  0.8485  0.9015  0.7577  0.7577  0.7584  0.7340  0.7340
  0.0346  0.0346  0.0001  0.1260  0.4307  0.4307  0.3172  0.3172  0.5293  0.5293
  0.5372  0.5372

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.75340037
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148642.90970508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.73243833
  PAW double counting   =     14410.72627499   -14443.94198575
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2053.32334597
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.76005123 eV

  energy without entropy =     -316.76005123  energy(sigma->0) =     -316.76005123


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




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


    POTLOK:  cpu time      1.6855: real time      1.6943
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     38.2459: real time     38.6011
 BZINTS: Fermi energy:   -5.109309;  160.000000 electrons
         Band energy:-0.205331E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0053: real time      0.0054
    CHARGE:  cpu time      3.8744: real time      3.9023
    MIXING:  cpu time      0.2313: real time      0.2333
    --------------------------------------------
      LOOP:  cpu time     44.0481: real time     44.4419

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) :-0.1484757E-05  (-0.1178796E-07)
 number of electron     160.0000004 magnetization 
 augmentation part        4.6921138 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.290381     -0.722740 electrons x Angstroem
 Tr[quadrupol]     -2014.721782

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.153187 eV
 added-field ion interaction         20.816906 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17469E-01    rms(broyden)= 0.17469E-01
  rms(prec ) = 0.25992E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0176
  6.0400  3.0033  3.0033  1.9463  1.9463  1.9775  1.9775  1.8083  1.2295  1.2295
  1.3630  1.3630  0.9958  0.9958  0.5614  0.5614  0.5935  0.5935  0.8804  0.8804
  0.7462  0.7462  0.7997  0.7997  0.5811  0.5811  0.1416  0.1416  0.3774  0.3774
  0.0505  0.0505  0.0015  0.8301  0.1513  0.6428  0.6428  0.4193  0.4193  0.6120
  0.6120  0.4671  0.6173

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.75310319
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148642.92225452
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.73254031
  PAW double counting   =     14410.72456211   -14443.94028612
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2053.31058956
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.76005271 eV

  energy without entropy =     -316.76005271  energy(sigma->0) =     -316.76005271


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




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


    POTLOK:  cpu time      1.6816: real time      1.6914
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     47.5153: real time     47.9035
 BZINTS: Fermi energy:   -5.108962;  160.000000 electrons
         Band energy:-0.205324E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0050: real time      0.0051
    CHARGE:  cpu time      3.8642: real time      3.8884
    MIXING:  cpu time      0.2401: real time      0.2414
    --------------------------------------------
      LOOP:  cpu time     53.3117: real time     53.7352

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.6016931E-04  (-0.4025068E-06)
 number of electron     160.0000004 magnetization 
 augmentation part        4.6921107 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.290557     -0.722839 electrons x Angstroem
 Tr[quadrupol]     -2014.724505

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.153228 eV
 added-field ion interaction         20.819746 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17573E-01    rms(broyden)= 0.17573E-01
  rms(prec ) = 0.26059E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0720
  7.2792  3.1010  3.1010  2.1019  2.1019  2.0456  2.0456  1.7490  1.7490  0.8138
  1.1621  1.1621  1.0489  1.0489  0.5965  0.5965  1.1820  0.6013  0.6013  0.1496
  0.8234  0.8234  0.8402  0.8402  0.8580  0.7441  0.7441  0.5928  0.5928  0.3861
  0.3861  0.0349  0.0349  0.0008  0.1204  0.6810  0.6810  0.6049  0.6049  0.5941
  0.5941  0.4535  0.4473  0.4473

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.75590147
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148642.99657525
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.73307458
  PAW double counting   =     14410.70066970   -14443.91648796
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2053.23956731
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.76011288 eV

  energy without entropy =     -316.76011288  energy(sigma->0) =     -316.76011288


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




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


    POTLOK:  cpu time      1.6855: real time      1.6953
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     44.8060: real time     45.1775
 BZINTS: Fermi energy:   -5.109184;  160.000000 electrons
         Band energy:-0.205323E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0058: real time      0.0058
    CHARGE:  cpu time      3.8746: real time      3.8993
    MIXING:  cpu time      0.2237: real time      0.2248
    --------------------------------------------
      LOOP:  cpu time     50.6012: real time     51.0084

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3312489E-04  (-0.7789621E-07)
 number of electron     160.0000004 magnetization 
 augmentation part        4.6920951 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.290710     -0.722925 electrons x Angstroem
 Tr[quadrupol]     -2014.726722

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.153265 eV
 added-field ion interaction         20.822223 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17568E-01    rms(broyden)= 0.17568E-01
  rms(prec ) = 0.26037E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0311
  2.6434  2.6434  2.9348  2.9348  1.6001  2.1648  2.1648  2.0726  2.0726  1.3604
  1.3604  1.3786  0.7647  0.7647  1.0873  1.0873  0.6741  0.6741  0.8552  0.8552
  0.9026  0.9026  0.1463  0.3235  0.3235  0.0431  0.0431  0.0109  0.0004  0.6399
  0.6399  0.4013  0.4013  0.7164  0.7164  0.4279  0.6777  0.6082  0.6129  0.6129

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.75834225
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148643.00870139
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.73301613
  PAW double counting   =     14410.68713099   -14443.90295577
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2053.22985010
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.76014601 eV

  energy without entropy =     -316.76014601  energy(sigma->0) =     -316.76014601


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




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


    POTLOK:  cpu time      1.6893: real time      1.6984
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     41.4286: real time     41.7524
 BZINTS: Fermi energy:   -5.109530;  160.000000 electrons
         Band energy:-0.205320E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0055: real time      0.0055
    CHARGE:  cpu time      3.8704: real time      3.8951
    MIXING:  cpu time      0.2154: real time      0.2165
    --------------------------------------------
      LOOP:  cpu time     47.2148: real time     47.5737

 eigenvalue-minimisations  :  1436
 total energy-change (2. order) :-0.4383146E-04  (-0.3122296E-06)
 number of electron     160.0000004 magnetization 
 augmentation part        4.6920950 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.290854     -0.723005 electrons x Angstroem
 Tr[quadrupol]     -2014.728816

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.153299 eV
 added-field ion interaction         20.824534 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17645E-01    rms(broyden)= 0.17645E-01
  rms(prec ) = 0.26083E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0185
  2.9410  2.9410  2.1060  2.1060  2.1981  2.1981  1.9983  1.9983  1.2841  1.2841
  1.5651  1.2789  1.2789  0.8430  0.8430  0.8878  0.8878  1.3098  0.8871  0.8871
  0.9705  0.0652  0.0652  0.0092  0.0004  0.2804  0.2804  0.8063  0.8063  0.6483
  0.6483  0.7175  0.7175  0.4392  0.4392  0.3356  0.5517  0.5517  0.4465  0.6272
  0.6272

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.76061898
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148643.04474745
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.73298035
  PAW double counting   =     14410.66839614   -14443.88424070
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2053.19606902
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.76018984 eV

  energy without entropy =     -316.76018984  energy(sigma->0) =     -316.76018984


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




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


    POTLOK:  cpu time      1.6834: real time      1.6918
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     44.5147: real time     44.8679
 BZINTS: Fermi energy:   -5.109122;  160.000000 electrons
         Band energy:-0.205316E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0049: real time      0.0050
    CHARGE:  cpu time      3.8628: real time      3.8900
    MIXING:  cpu time      0.2277: real time      0.2294
    --------------------------------------------
      LOOP:  cpu time     50.2992: real time     50.6898

 eigenvalue-minimisations  :  1636
 total energy-change (2. order) :-0.8672974E-04  (-0.2514340E-06)
 number of electron     160.0000004 magnetization 
 augmentation part        4.6818827 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.291003     -0.723089 electrons x Angstroem
 Tr[quadrupol]     -2014.729969

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.153334 eV
 added-field ion interaction         20.826951 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46950E-01    rms(broyden)= 0.46949E-01
  rms(prec ) = 0.55086E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9996
  2.1150  2.1150  2.9683  2.9683  2.2198  2.2198  2.0506  2.0506  1.1447  1.1447
  1.5811  0.8599  0.8599  1.2075  1.2075  1.3352  0.6700  0.6700  0.5466  0.5466
  1.0965  0.8657  0.8657  0.1215  0.1215  0.0325  0.0004  0.0007  0.7300  0.7300
  0.6924  0.6924  0.7347  0.7347  0.5308  0.5308  0.4435  0.4435  0.6298  0.6298
  0.4437  0.4335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.76300060
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148643.08504319
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.73305119
  PAW double counting   =     14410.65332940   -14443.86922250
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2053.15826395
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.76027657 eV

  energy without entropy =     -316.76027657  energy(sigma->0) =     -316.76027657


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




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


    POTLOK:  cpu time      1.6846: real time      1.6939
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     44.6304: real time     45.0055
 BZINTS: Fermi energy:   -5.108224;  160.000000 electrons
         Band energy:-0.205318E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0057: real time      0.0057
    CHARGE:  cpu time      3.8564: real time      3.8833
    MIXING:  cpu time      0.2314: real time      0.2326
    --------------------------------------------
      LOOP:  cpu time     50.4141: real time     50.8266

 eigenvalue-minimisations  :  1620
 total energy-change (2. order) : 0.9557515E-04  (-0.1162267E-05)
 number of electron     160.0000004 magnetization 
 augmentation part        4.6983821 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.289977     -0.722514 electrons x Angstroem
 Tr[quadrupol]     -2014.723845

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.153091 eV
 added-field ion interaction         20.810390 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41558E-01    rms(broyden)= 0.41558E-01
  rms(prec ) = 0.50445E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0285
  3.0081  3.0081  2.9820  2.9820  1.8709  1.8709  2.0877  2.0877  0.9818  0.9818
  1.5610  0.9698  0.9698  1.2893  1.2893  1.3336  0.6477  0.6477  0.9191  0.9191
  1.0601  0.8742  0.8742  0.2390  0.2390  0.0159  0.0159  0.0043  0.0003  0.5462
  0.5462  0.7517  0.7517  0.4527  0.4527  0.7270  0.7270  0.6935  0.6935  0.6339
  0.6339  0.4316  0.4525

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.74668320
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148643.04344997
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.73329703
  PAW double counting   =     14410.66224331   -14443.87810391
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2053.18372253
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.76018099 eV

  energy without entropy =     -316.76018099  energy(sigma->0) =     -316.76018099


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




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


    POTLOK:  cpu time      1.6753: real time      1.6867
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     44.3529: real time     44.7414
 BZINTS: Fermi energy:   -5.108419;  160.000000 electrons
         Band energy:-0.205316E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0056: real time      0.0056
    CHARGE:  cpu time      3.8607: real time      3.8873
    MIXING:  cpu time      0.2425: real time      0.2437
    --------------------------------------------
      LOOP:  cpu time     50.1428: real time     50.5707

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.6505134E-04  (-0.4351203E-06)
 number of electron     160.0000004 magnetization 
 augmentation part        4.6983905 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.289836     -0.722435 electrons x Angstroem
 Tr[quadrupol]     -2014.731766

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.153057 eV
 added-field ion interaction         20.808125 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41414E-01    rms(broyden)= 0.41414E-01
  rms(prec ) = 0.50330E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0476
  2.9825  2.9825  2.9933  2.9933  1.8244  1.8244  2.1388  2.1388  1.3904  1.3904
  1.2322  1.2322  1.5489  1.3272  1.3272  0.6649  0.6649  1.2751  0.8928  0.8928
  0.4910  0.4910  1.0007  0.8589  0.8589  0.1200  0.1200  0.0117  0.0003  0.0151
  0.7497  0.7497  0.6153  0.6153  0.7267  0.7267  0.6608  0.6608  0.6302  0.4301
  0.4301  0.4836  0.4836  0.4456

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.74445204
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148643.06414419
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.73330459
  PAW double counting   =     14410.66750910   -14443.88328667
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2053.16095280
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.76024605 eV

  energy without entropy =     -316.76024605  energy(sigma->0) =     -316.76024605


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




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


    POTLOK:  cpu time      1.6781: real time      1.6872
    SETDIJ:  cpu time      0.0060: real time      0.0061
     EDDAV:  cpu time     41.0189: real time     41.3708
 BZINTS: Fermi energy:   -5.108290;  160.000000 electrons
         Band energy:-0.205316E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0059: real time      0.0059
    CHARGE:  cpu time      3.8606: real time      3.8876
    MIXING:  cpu time      0.2217: real time      0.2228
    --------------------------------------------
      LOOP:  cpu time     46.7912: real time     47.1804

 eigenvalue-minimisations  :  1448
 total energy-change (2. order) : 0.7107243E-05  (-0.5954448E-07)
 number of electron     160.0000004 magnetization 
 augmentation part        4.6983867 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.289883     -0.722461 electrons x Angstroem
 Tr[quadrupol]     -2014.735529

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.153068 eV
 added-field ion interaction         20.808872 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41350E-01    rms(broyden)= 0.41350E-01
  rms(prec ) = 0.50278E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0323
  3.1597  3.1597  2.6289  2.6289  2.1980  2.1980  1.7090  1.7090  1.0615  1.9519
  1.0175  1.0175  1.2375  1.2375  0.6447  0.6447  1.0176  1.0176  0.8969  0.8969
  0.5122  0.5122  1.0099  0.6971  0.6971  0.8849  0.6386  0.6386  0.6982  0.6606
  0.4562  0.4562  0.0073  0.0073  0.0001  0.0167  0.4355  0.4355  0.2467  0.2467

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.74518804
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148643.06558729
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.73329096
  PAW double counting   =     14410.66996714   -14443.88571448
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2053.16025518
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.76023894 eV

  energy without entropy =     -316.76023894  energy(sigma->0) =     -316.76023894


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




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


    POTLOK:  cpu time      1.6794: real time      1.6886
    SETDIJ:  cpu time      0.0067: real time      0.0067
     EDDAV:  cpu time     40.4480: real time     40.7971
 BZINTS: Fermi energy:   -5.107990;  160.000000 electrons
         Band energy:-0.205312E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0056: real time      0.0056
    CHARGE:  cpu time      3.8631: real time      3.8873
    MIXING:  cpu time      0.2188: real time      0.2225
    --------------------------------------------
      LOOP:  cpu time     46.2217: real time     46.6079

 eigenvalue-minimisations  :  1368
 total energy-change (2. order) :-0.5123878E-04  (-0.4333622E-07)
 number of electron     160.0000004 magnetization 
 augmentation part        4.6983919 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.289599     -0.722302 electrons x Angstroem
 Tr[quadrupol]     -2014.731189

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.153001 eV
 added-field ion interaction         20.804301 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41447E-01    rms(broyden)= 0.41447E-01
  rms(prec ) = 0.50357E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0417
  2.5297  2.7023  2.7023  2.8661  2.8661  2.3696  2.3696  1.9699  1.5650  1.5650
  0.8221  0.8221  1.2016  1.2016  0.6346  0.6346  0.9657  0.9657  1.0423  0.9905
  0.9905  0.4018  0.4018  0.6057  0.6057  0.0148  0.0148  0.0001  0.0062  0.8844
  0.6605  0.6605  0.7217  0.7217  0.6954  0.4644  0.4644  0.2364  0.5121  0.4295
  0.4295

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.74068421
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148643.10048810
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.73360617
  PAW double counting   =     14410.66563932   -14443.88146880
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2053.12113485
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.76029018 eV

  energy without entropy =     -316.76029018  energy(sigma->0) =     -316.76029018


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




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


    POTLOK:  cpu time      1.6698: real time      1.6807
    SETDIJ:  cpu time      0.0056: real time      0.0058
     EDDAV:  cpu time     44.2341: real time     44.6278
 BZINTS: Fermi energy:   -5.108773;  160.000000 electrons
         Band energy:-0.205309E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0055: real time      0.0055
    CHARGE:  cpu time      3.8632: real time      3.8874
    MIXING:  cpu time      0.2244: real time      0.2255
    --------------------------------------------
      LOOP:  cpu time     50.0024: real time     50.4327

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.1425181E-03  (-0.6743131E-07)
 number of electron     160.0000004 magnetization 
 augmentation part        4.6983974 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.289012     -0.721973 electrons x Angstroem
 Tr[quadrupol]     -2014.724593

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.152862 eV
 added-field ion interaction         20.794824 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41464E-01    rms(broyden)= 0.41464E-01
  rms(prec ) = 0.50373E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0810
  3.8938  2.8277  2.8277  2.8691  2.8691  2.2648  2.2648  1.6753  1.6753  1.9856
  0.8145  0.8145  1.2400  1.2400  0.6109  0.6109  0.7762  0.7762  0.5199  0.5199
  0.9524  0.9524  0.0132  0.0105  0.0105  0.0004  1.0057  1.0057  0.9379  0.9379
  0.1567  0.6221  0.6221  0.4320  0.4320  0.7211  0.7211  0.5529  0.5529  0.4462
  0.6199  0.6199

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.73134626
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148643.12685525
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.73395486
  PAW double counting   =     14410.66643560   -14443.88234580
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2053.08584024
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.76043270 eV

  energy without entropy =     -316.76043270  energy(sigma->0) =     -316.76043270


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




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


    POTLOK:  cpu time      1.6697: real time      1.6813
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     38.8256: real time     39.1341
 BZINTS: Fermi energy:   -5.108529;  160.000000 electrons
         Band energy:-0.205308E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0049: real time      0.0049
    CHARGE:  cpu time      3.8664: real time      3.8935
    MIXING:  cpu time      0.2343: real time      0.2355
    --------------------------------------------
      LOOP:  cpu time     44.6067: real time     44.9551

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) :-0.7421744E-04  (-0.2010764E-07)
 number of electron     160.0000004 magnetization 
 augmentation part        4.6983984 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.288816     -0.721863 electrons x Angstroem
 Tr[quadrupol]     -2014.724637

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.152815 eV
 added-field ion interaction         20.791656 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41467E-01    rms(broyden)= 0.41467E-01
  rms(prec ) = 0.50377E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0821
  4.8297  2.8228  2.8228  2.8275  2.8275  2.2667  2.2667  1.7019  1.7019  1.9808
  0.7501  0.7501  1.2397  1.2397  0.6247  0.6247  0.7116  0.7116  0.4979  0.4979
  0.9320  0.9320  0.9551  0.9551  0.9575  0.9575  0.0190  0.0190  0.0025  0.0005
  0.6768  0.6768  0.3794  0.3794  0.2925  0.5788  0.5788  0.7031  0.7031  0.6000
  0.6000  0.4674  0.4674

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.72822541
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148643.13252253
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.73397500
  PAW double counting   =     14410.66091635   -14443.87683697
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2053.07713604
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.76050691 eV

  energy without entropy =     -316.76050691  energy(sigma->0) =     -316.76050691


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




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


    POTLOK:  cpu time      1.6698: real time      1.6789
    SETDIJ:  cpu time      0.0063: real time      0.0063
     EDDAV:  cpu time     40.4918: real time     40.8155
 BZINTS: Fermi energy:   -5.108884;  160.000000 electrons
         Band energy:-0.205307E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0057: real time      0.0058
    CHARGE:  cpu time      3.8576: real time      3.8849
    MIXING:  cpu time      0.2390: real time      0.2403
    --------------------------------------------
      LOOP:  cpu time     46.2703: real time     46.6317

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) :-0.2778732E-04  (-0.7381558E-08)
 number of electron     160.0000004 magnetization 
 augmentation part        4.6983956 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.288761     -0.721833 electrons x Angstroem
 Tr[quadrupol]     -2014.725298

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.152802 eV
 added-field ion interaction         20.790771 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41478E-01    rms(broyden)= 0.41478E-01
  rms(prec ) = 0.50387E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0861
  5.1453  2.9696  2.9696  2.8298  2.8298  2.2788  2.2788  1.6812  1.6812  1.9790
  0.9296  0.9296  0.5611  1.2249  1.2249  0.7051  0.7051  0.9003  0.9003  0.9539
  0.9539  0.9817  0.9817  0.4539  0.4539  0.5986  0.5986  0.6943  0.6943  0.2586
  0.2586  0.0034  0.0004  0.0023  0.1252  0.5649  0.5649  0.6961  0.6961  0.5959
  0.5959  0.4211  0.4211  0.4960

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.72735285
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148643.13817378
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.73401186
  PAW double counting   =     14410.65352368   -14443.86945392
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2053.07066727
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.76053470 eV

  energy without entropy =     -316.76053470  energy(sigma->0) =     -316.76053470


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




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


    POTLOK:  cpu time      1.6705: real time      1.6825
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     38.6689: real time     39.0391
 BZINTS: Fermi energy:   -5.108804;  160.000000 electrons
         Band energy:-0.205308E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0048: real time      0.0048
    CHARGE:  cpu time      3.8626: real time      3.8925
    MIXING:  cpu time      0.2240: real time      0.2258
    --------------------------------------------
      LOOP:  cpu time     44.4363: real time     44.8503

 eigenvalue-minimisations  :  1276
 total energy-change (2. order) : 0.6807015E-04  (-0.4081648E-08)
 number of electron     160.0000004 magnetization 
 augmentation part        4.6983954 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.288878     -0.721899 electrons x Angstroem
 Tr[quadrupol]     -2014.723247

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.152830 eV
 added-field ion interaction         20.792670 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41475E-01    rms(broyden)= 0.41475E-01
  rms(prec ) = 0.50383E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0287
  3.0401  3.0401  1.7129  1.8064  1.8064  2.3966  2.3966  1.7970  1.7970  1.6413
  1.6413  1.4753  1.1953  1.1953  0.9670  0.9670  0.6870  0.6870  0.1978  0.4527
  0.4527  0.3307  0.3307  0.9980  0.9980  0.9713  0.0014  0.0014  0.0059  0.0874
  0.7080  0.7080  0.7681  0.7681  0.5463  0.5463  0.6069  0.6069  0.3322  0.4792

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.72922363
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148643.12829030
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.73394884
  PAW double counting   =     14410.66512776   -14443.88105333
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2053.08229511
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.76046663 eV

  energy without entropy =     -316.76046663  energy(sigma->0) =     -316.76046663


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




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


    POTLOK:  cpu time      1.6676: real time      1.6781
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     38.5753: real time     38.8975
 BZINTS: Fermi energy:   -5.108587;  160.000000 electrons
         Band energy:-0.205308E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0054: real time      0.0054
    CHARGE:  cpu time      3.8558: real time      3.8806
    MIXING:  cpu time      0.2177: real time      0.2188
    --------------------------------------------
      LOOP:  cpu time     44.3274: real time     44.6861

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) : 0.3874760E-05  (-0.1302270E-07)
 number of electron     160.0000004 magnetization 
 augmentation part        4.6983965 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.288686     -0.721791 electrons x Angstroem
 Tr[quadrupol]     -2014.718999

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.152784 eV
 added-field ion interaction         20.789568 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41406E-01    rms(broyden)= 0.41406E-01
  rms(prec ) = 0.50325E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0329
  3.1151  3.1151  1.3028  1.3028  1.5316  1.5316  1.9312  1.9312  2.0448  2.0448
  1.8614  1.8614  1.8689  1.2012  1.2012  0.5932  0.5932  0.8716  0.8716  0.6625
  0.6625  1.0117  1.0117  0.0152  0.0152  0.0014  0.0014  0.3784  0.3784  0.1929
  0.9688  0.6856  0.6856  0.8635  0.8635  0.3301  0.4349  0.5755  0.5755  0.7100
  0.5488

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.72616788
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148643.12422272
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.73402819
  PAW double counting   =     14410.67932481   -14443.89526330
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2053.08336950
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.76046276 eV

  energy without entropy =     -316.76046276  energy(sigma->0) =     -316.76046276


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




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


    POTLOK:  cpu time      1.6674: real time      1.6784
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     40.2016: real time     40.5305
 BZINTS: Fermi energy:   -5.109193;  160.000000 electrons
         Band energy:-0.205309E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0058: real time      0.0058
    CHARGE:  cpu time      3.8661: real time      3.8953
    MIXING:  cpu time      0.2251: real time      0.2270
    --------------------------------------------
      LOOP:  cpu time     45.9715: real time     46.3426

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) :-0.3998868E-04  (-0.5700089E-08)
 number of electron     160.0000004 magnetization 
 augmentation part        4.6983969 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.288590     -0.721737 electrons x Angstroem
 Tr[quadrupol]     -2014.718872

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.152762 eV
 added-field ion interaction         20.788009 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41384E-01    rms(broyden)= 0.41384E-01
  rms(prec ) = 0.50307E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0307
  1.9633  1.9633  3.0665  3.0665  1.0123  1.0123  1.8169  1.8169  2.0874  2.0874
  1.8507  1.8507  1.9700  0.7879  0.7879  1.2047  1.2047  0.5475  0.5475  0.9060
  0.9060  0.0086  0.0086  0.0011  0.0080  0.2258  0.2258  0.9984  0.9984  0.4352
  0.4352  0.6488  0.6488  0.9146  0.9146  0.9110  0.3845  0.4900  0.5880  0.5880
  0.7006  0.7006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.72463172
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148643.11945657
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.73401403
  PAW double counting   =     14410.67495865   -14443.89089408
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2053.08662837
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.76050274 eV

  energy without entropy =     -316.76050274  energy(sigma->0) =     -316.76050274


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




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


    POTLOK:  cpu time      1.6679: real time      1.6785
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     38.2616: real time     38.6141
 BZINTS: Fermi energy:   -5.108741;  160.000000 electrons
         Band energy:-0.205306E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0057: real time      0.0058
    CHARGE:  cpu time      3.8502: real time      3.8847
    MIXING:  cpu time      0.2217: real time      0.2343
    --------------------------------------------
      LOOP:  cpu time     44.0127: real time     44.4229

 eigenvalue-minimisations  :  1276
 total energy-change (2. order) : 0.3314307E-04  (-0.1115266E-07)
 number of electron     160.0000004 magnetization 
 augmentation part        4.6983980 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.288679     -0.721787 electrons x Angstroem
 Tr[quadrupol]     -2014.721128

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.152783 eV
 added-field ion interaction         20.789459 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41445E-01    rms(broyden)= 0.41445E-01
  rms(prec ) = 0.50357E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1054
  3.1869  3.1869  3.2497  3.2497  2.4078  2.4078  2.1439  1.5110  1.5110  1.8795
  1.8795  1.0937  1.0937  1.5442  0.7082  0.7082  0.2757  0.2757  0.8857  0.8857
  1.0875  1.0875  0.9466  0.9466  0.0076  0.0076  0.0009  0.0118  0.3286  0.3286
  0.4983  0.4983  0.6825  0.6825  0.9214  0.9214  0.8937  0.3844  0.8041  0.4923
  0.6127  0.6127  0.6905

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.72606048
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148643.14526089
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.73409993
  PAW double counting   =     14410.67579138   -14443.89174298
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2053.06228940
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.76046960 eV

  energy without entropy =     -316.76046960  energy(sigma->0) =     -316.76046960


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




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


    POTLOK:  cpu time      1.6677: real time      1.6775
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     40.4606: real time     40.7837
 BZINTS: Fermi energy:   -5.108467;  160.000000 electrons
         Band energy:-0.205303E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0055: real time      0.0055
    CHARGE:  cpu time      3.8676: real time      3.8911
    MIXING:  cpu time      0.2432: real time      0.2448
    --------------------------------------------
      LOOP:  cpu time     46.2500: real time     46.6081

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.8673990E-04  (-0.4704897E-07)
 number of electron     160.0000004 magnetization 
 augmentation part        4.6983987 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.288932     -0.721928 electrons x Angstroem
 Tr[quadrupol]     -2014.725030

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.152843 eV
 added-field ion interaction         20.793530 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41571E-01    rms(broyden)= 0.41571E-01
  rms(prec ) = 0.50459E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0954
  3.2719  3.2719  3.2559  3.2559  2.4277  2.4277  2.2031  1.9027  1.9027  1.4027
  1.4027  0.6023  1.5500  0.7635  0.7635  0.8770  0.8770  1.1079  1.1079  1.0488
  1.0488  0.8836  0.8836  0.0228  0.0228  0.0021  0.0011  0.0719  0.3452  0.3452
  0.4964  0.4964  0.9354  0.9354  0.9166  0.6408  0.6408  0.8017  0.3812  0.6592
  0.6592  0.4865  0.5484  0.5484

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.73007169
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148643.17901250
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.73420118
  PAW double counting   =     14410.67514568   -14443.89112596
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2053.03253483
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.76038286 eV

  energy without entropy =     -316.76038286  energy(sigma->0) =     -316.76038286


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




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


    POTLOK:  cpu time      1.6687: real time      1.6768
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     39.5482: real time     39.8780
 BZINTS: Fermi energy:   -5.108387;  160.000000 electrons
         Band energy:-0.205305E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0054: real time      0.0054
    CHARGE:  cpu time      3.8570: real time      3.8847
    MIXING:  cpu time      0.2230: real time      0.2242
    --------------------------------------------
      LOOP:  cpu time     45.3080: real time     45.6747

 eigenvalue-minimisations  :  1352
 total energy-change (2. order) :-0.4615050E-04  (-0.1256230E-07)
 number of electron     160.0000004 magnetization 
 augmentation part        4.6984000 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.288805     -0.721858 electrons x Angstroem
 Tr[quadrupol]     -2014.722748

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.152813 eV
 added-field ion interaction         20.791490 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41518E-01    rms(broyden)= 0.41518E-01
  rms(prec ) = 0.50416E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0809
  3.0253  3.0253  2.7120  2.7120  2.6310  2.0910  2.0910  2.3211  1.9048  1.2235
  1.2235  1.3905  1.3905  1.4397  0.2484  0.9483  0.9483  0.5387  0.5387  0.0472
  0.0107  0.0001  0.0012  0.9606  0.9606  0.6196  0.6196  0.7676  0.7676  0.8329
  0.8329  0.1249  0.2771  0.2771  0.4805  0.7175  0.6416  0.6416  0.6263  0.6263

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.72806166
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148643.16399057
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.73415540
  PAW double counting   =     14410.67936606   -14443.89532920
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2053.04556425
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.76042901 eV

  energy without entropy =     -316.76042901  energy(sigma->0) =     -316.76042901


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




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


    POTLOK:  cpu time      1.6719: real time      1.6807
    SETDIJ:  cpu time      0.0057: real time      0.0058
     EDDAV:  cpu time     39.6231: real time     39.9415
 BZINTS: Fermi energy:   -5.108708;  160.000000 electrons
         Band energy:-0.205304E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0048: real time      0.0049
    --------------------------------------------
      LOOP:  cpu time     41.3055: real time     41.6327

 eigenvalue-minimisations  :  1336
 total energy-change (2. order) : 0.1232256E-06  (-0.2796715E-08)
 number of electron     160.0000004 magnetization 
 augmentation part        4.6984000 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.288721     -0.721810 electrons x Angstroem
 Tr[quadrupol]     -2014.720731

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.152793 eV
 added-field ion interaction         20.790130 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.72672141
  Ewald energy   TEWEN  =    142985.16262095
  -Hartree energ DENC   =   -148643.16940204
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.73427033
  PAW double counting   =     14410.68483388   -14443.90082008
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2053.03890427
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.76042889 eV

  energy without entropy =     -316.76042889  energy(sigma->0) =     -316.76042889


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -63.6187       2 -61.4025       3 -62.9874       4 -60.8751       5 -59.3520
       6 -59.8591       7 -58.3236       8 -60.3665       9 -58.8161      10 -57.1930
      11 -62.3658      12 -61.9081      13 -56.8270      14 -57.8743      15 -56.7464
      16 -63.7622      17 -41.7571      18 -47.7954      19 -44.7919      20 -43.2669
      21 -40.7400      22 -47.9107      23 -45.3184      24 -43.7796      25 -42.2516
      26 -46.2735      27 -45.8457      28 -44.2895      29 -41.1209      30 -40.5696
      31 -46.8309      32 -42.7421      33 -75.9439      34 -76.6080      35 -75.4916
      36 -73.4440      37 -74.4588      38 -73.9511      39 -77.0998      40 -72.9356
      41 -72.4025      42 -71.9087      43 -71.4527      44 -70.7697      45 -70.4044
      46 -70.3947      47 -74.9895      48 -77.2506
 
 
 
 E-fermi :  -5.1087     XC(G=0):  -2.5203     alpha+bet : -1.3808

 Fermi energy:        -5.1087079905

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.3788      2.00000
      2     -26.2570      2.00000
      3     -25.7577      2.00000
      4     -25.0961      2.00000
      5     -24.6405      2.00000
      6     -24.1397      2.00000
      7     -23.6097      2.00000
      8     -23.1012      2.00000
      9     -22.5947      2.00000
     10     -22.0866      2.00000
     11     -21.5508      2.00000
     12     -21.0604      2.00000
     13     -20.6095      2.00000
     14     -19.8879      2.00000
     15     -19.5613      2.00000
     16     -19.4857      2.00000
     17     -18.1691      2.00000
     18     -18.0266      2.00000
     19     -17.3533      2.00000
     20     -16.8048      2.00000
     21     -16.3652      2.00000
     22     -15.8450      2.00000
     23     -15.3199      2.00000
     24     -14.8156      2.00000
     25     -14.3058      2.00000
     26     -13.7945      2.00000
     27     -13.2691      2.00000
     28     -12.8962      2.00000
     29     -12.7745      2.00000
     30     -12.7111      2.00000
     31     -12.4515      2.00000
     32     -12.2889      2.00000
     33     -12.2255      2.00000
     34     -12.2124      2.00000
     35     -12.0009      2.00000
     36     -11.9235      2.00000
     37     -11.8159      2.00000
     38     -11.6601      2.00000
     39     -11.5354      2.00000
     40     -11.3813      2.00000
     41     -11.2284      2.00000
     42     -11.1894      2.00000
     43     -11.0332      2.00000
     44     -10.8822      2.00000
     45     -10.8556      2.00000
     46     -10.7004      2.00000
     47     -10.4189      2.00000
     48     -10.3564      2.00000
     49     -10.1970      2.00000
     50      -9.9188      2.00000
     51      -9.8436      2.00000
     52      -9.6751      2.00000
     53      -9.3903      2.00000
     54      -9.3284      2.00000
     55      -9.1640      2.00000
     56      -8.8812      2.00000
     57      -8.8174      2.00000
     58      -8.6579      2.00000
     59      -8.3746      2.00000
     60      -8.3124      2.00000
     61      -8.1449      2.00000
     62      -7.8661      2.00000
     63      -7.7899      2.00000
     64      -7.6136      2.00000
     65      -7.3318      2.00000
     66      -7.2701      2.00000
     67      -7.1311      2.00000
     68      -6.8410      2.00000
     69      -6.8118      2.00000
     70      -6.6348      2.00000
     71      -6.3833      2.00000
     72      -6.2389      2.00000
     73      -5.9528      2.00000
     74      -5.6596      2.00000
     75      -5.6464      2.00000
     76      -5.3201      2.00000
     77      -5.2933      2.00000
     78      -5.2908      2.00000
     79      -5.1160      2.00000
     80      -5.1088      2.00000
     81      -5.1028      0.00000
     82      -5.0796      0.00000
     83      -4.6083      0.00000
     84      -4.3765      0.00000
     85      -4.1718      0.00000
     86      -4.0164      0.00000
     87      -3.9812      0.00000
     88      -3.7957      0.00000
     89      -3.6015      0.00000
     90      -3.5152      0.00000
     91      -3.5151      0.00000
     92      -3.2316      0.00000
     93      -3.2137      0.00000
     94      -3.1819      0.00000
     95      -3.0571      0.00000
     96      -2.8268      0.00000
     97      -2.6118      0.00000
     98      -2.5849      0.00000
     99      -2.5829      0.00000
    100      -2.5602      0.00000
    101      -2.3170      0.00000
    102      -2.2343      0.00000
    103      -2.1197      0.00000
    104      -2.0840      0.00000
    105      -2.0133      0.00000
    106      -1.7278      0.00000
    107      -1.6443      0.00000
    108      -1.6090      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.3666      2.00000
      2     -26.2504      2.00000
      3     -25.7486      2.00000
      4     -25.0869      2.00000
      5     -24.6315      2.00000
      6     -24.1307      2.00000
      7     -23.6007      2.00000
      8     -23.0922      2.00000
      9     -22.5857      2.00000
     10     -22.0776      2.00000
     11     -21.5418      2.00000
     12     -21.0513      2.00000
     13     -20.6006      2.00000
     14     -19.8790      2.00000
     15     -19.5502      2.00000
     16     -19.4815      2.00000
     17     -18.1482      2.00000
     18     -18.0053      2.00000
     19     -17.3310      2.00000
     20     -16.7818      2.00000
     21     -16.3424      2.00000
     22     -15.8221      2.00000
     23     -15.2972      2.00000
     24     -14.7929      2.00000
     25     -14.2830      2.00000
     26     -13.7718      2.00000
     27     -13.2463      2.00000
     28     -12.8696      2.00000
     29     -12.7518      2.00000
     30     -12.7091      2.00000
     31     -12.4552      2.00000
     32     -12.4285      2.00000
     33     -12.2663      2.00000
     34     -12.1798      2.00000
     35     -12.1414      2.00000
     36     -11.9328      2.00000
     37     -11.7869      2.00000
     38     -11.6739      2.00000
     39     -11.6370      2.00000
     40     -11.3792      2.00000
     41     -11.2053      2.00000
     42     -11.1834      2.00000
     43     -11.0193      2.00000
     44     -11.0122      2.00000
     45     -10.8625      2.00000
     46     -10.6908      2.00000
     47     -10.5486      2.00000
     48     -10.3628      2.00000
     49     -10.1881      2.00000
     50     -10.0478      2.00000
     51      -9.8481      2.00000
     52      -9.6678      2.00000
     53      -9.5203      2.00000
     54      -9.3340      2.00000
     55      -9.1561      2.00000
     56      -9.0112      2.00000
     57      -8.8231      2.00000
     58      -8.6496      2.00000
     59      -8.5044      2.00000
     60      -8.3181      2.00000
     61      -8.1372      2.00000
     62      -7.9940      2.00000
     63      -7.7946      2.00000
     64      -7.6075      2.00000
     65      -7.4638      2.00000
     66      -7.2757      2.00000
     67      -7.1212      2.00000
     68      -6.9746      2.00000
     69      -6.8175      2.00000
     70      -6.6275      2.00000
     71      -6.5024      2.00000
     72      -6.2352      2.00000
     73      -5.9500      2.00000
     74      -5.8066      2.00000
     75      -5.6212      2.00000
     76      -5.4425      2.00000
     77      -5.3133      2.00000
     78      -5.2645      2.00000
     79      -5.1935      2.00000
     80      -5.1118      2.00000
     81      -4.9015      0.00000
     82      -4.7301      0.00000
     83      -4.5790      0.00000
     84      -4.3640      0.00000
     85      -4.1953      0.00000
     86      -4.1705      0.00000
     87      -3.8329      0.00000
     88      -3.7100      0.00000
     89      -3.5781      0.00000
     90      -3.2422      0.00000
     91      -3.1427      0.00000
     92      -3.1425      0.00000
     93      -3.0406      0.00000
     94      -2.9664      0.00000
     95      -2.9329      0.00000
     96      -2.7391      0.00000
     97      -2.5569      0.00000
     98      -2.4674      0.00000
     99      -2.4079      0.00000
    100      -2.2158      0.00000
    101      -2.1908      0.00000
    102      -2.0314      0.00000
    103      -1.9650      0.00000
    104      -1.9354      0.00000
    105      -1.8804      0.00000
    106      -1.6329      0.00000
    107      -1.5027      0.00000
    108      -1.4232      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.3464      2.00000
      2     -26.2402      2.00000
      3     -25.7339      2.00000
      4     -25.0719      2.00000
      5     -24.6170      2.00000
      6     -24.1161      2.00000
      7     -23.5860      2.00000
      8     -23.0775      2.00000
      9     -22.5710      2.00000
     10     -22.0630      2.00000
     11     -21.5270      2.00000
     12     -21.0365      2.00000
     13     -20.5863      2.00000
     14     -19.8646      2.00000
     15     -19.5312      2.00000
     16     -19.4758      2.00000
     17     -18.1136      2.00000
     18     -17.9702      2.00000
     19     -17.2941      2.00000
     20     -16.7438      2.00000
     21     -16.3049      2.00000
     22     -15.7845      2.00000
     23     -15.2598      2.00000
     24     -14.7555      2.00000
     25     -14.2456      2.00000
     26     -13.7344      2.00000
     27     -13.2088      2.00000
     28     -12.8509      2.00000
     29     -12.7457      2.00000
     30     -12.7143      2.00000
     31     -12.6100      2.00000
     32     -12.4917      2.00000
     33     -12.2976      2.00000
     34     -12.2291      2.00000
     35     -12.2226      2.00000
     36     -11.9634      2.00000
     37     -11.8508      2.00000
     38     -11.7483      2.00000
     39     -11.5989      2.00000
     40     -11.3941      2.00000
     41     -11.2488      2.00000
     42     -11.1668      2.00000
     43     -11.1350      2.00000
     44     -10.9784      2.00000
     45     -10.8953      2.00000
     46     -10.7532      2.00000
     47     -10.6558      2.00000
     48     -10.3898      2.00000
     49     -10.2538      2.00000
     50     -10.1504      2.00000
     51      -9.8718      2.00000
     52      -9.7329      2.00000
     53      -9.6271      2.00000
     54      -9.3602      2.00000
     55      -9.2209      2.00000
     56      -9.1175      2.00000
     57      -8.8492      2.00000
     58      -8.7135      2.00000
     59      -8.6106      2.00000
     60      -8.3441      2.00000
     61      -8.2034      2.00000
     62      -8.0969      2.00000
     63      -7.8199      2.00000
     64      -7.6750      2.00000
     65      -7.5718      2.00000
     66      -7.3030      2.00000
     67      -7.1800      2.00000
     68      -7.0873      2.00000
     69      -6.8433      2.00000
     70      -6.6996      2.00000
     71      -6.5919      2.00000
     72      -6.2407      2.00000
     73      -6.0424      2.00000
     74      -5.9137      2.00000
     75      -5.6337      2.00000
     76      -5.6012      2.00000
     77      -5.3231      2.00000
     78      -5.2520      2.00000
     79      -5.2475      2.00000
     80      -5.1700      2.00000
     81      -4.9399      0.00000
     82      -4.8660      0.00000
     83      -4.3516      0.00000
     84      -4.3264      0.00000
     85      -4.0564      0.00000
     86      -3.7656      0.00000
     87      -3.6125      0.00000
     88      -3.2848      0.00000
     89      -3.1299      0.00000
     90      -3.0369      0.00000
     91      -2.7210      0.00000
     92      -2.6641      0.00000
     93      -2.5641      0.00000
     94      -2.5178      0.00000
     95      -2.2763      0.00000
     96      -2.2214      0.00000
     97      -2.0573      0.00000
     98      -2.0250      0.00000
     99      -2.0249      0.00000
    100      -1.8517      0.00000
    101      -1.7497      0.00000
    102      -1.7016      0.00000
    103      -1.5321      0.00000
    104      -1.4012      0.00000
    105      -1.3411      0.00000
    106      -1.1907      0.00000
    107      -1.1719      0.00000
    108      -1.0908      0.00000

 k-point     4 :       0.0000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -26.3785      2.00000
      2     -26.2573      2.00000
      3     -25.7576      2.00000
      4     -25.0961      2.00000
      5     -24.6405      2.00000
      6     -24.1397      2.00000
      7     -23.6097      2.00000
      8     -23.1012      2.00000
      9     -22.5947      2.00000
     10     -22.0866      2.00000
     11     -21.5508      2.00000
     12     -21.0604      2.00000
     13     -20.6094      2.00000
     14     -19.8879      2.00000
     15     -19.5618      2.00000
     16     -19.4851      2.00000
     17     -18.1695      2.00000
     18     -18.0268      2.00000
     19     -17.3528      2.00000
     20     -16.8044      2.00000
     21     -16.3652      2.00000
     22     -15.8450      2.00000
     23     -15.3200      2.00000
     24     -14.8158      2.00000
     25     -14.3060      2.00000
     26     -13.7947      2.00000
     27     -13.2692      2.00000
     28     -12.8964      2.00000
     29     -12.7747      2.00000
     30     -12.7197      2.00000
     31     -12.4403      2.00000
     32     -12.2890      2.00000
     33     -12.2226      2.00000
     34     -12.2109      2.00000
     35     -12.0053      2.00000
     36     -11.9404      2.00000
     37     -11.7960      2.00000
     38     -11.6601      2.00000
     39     -11.5340      2.00000
     40     -11.3900      2.00000
     41     -11.2278      2.00000
     42     -11.1835      2.00000
     43     -11.0345      2.00000
     44     -10.8821      2.00000
     45     -10.8626      2.00000
     46     -10.6927      2.00000
     47     -10.4191      2.00000
     48     -10.3645      2.00000
     49     -10.1888      2.00000
     50      -9.9186      2.00000
     51      -9.8508      2.00000
     52      -9.6678      2.00000
     53      -9.3902      2.00000
     54      -9.3356      2.00000
     55      -9.1565      2.00000
     56      -8.8812      2.00000
     57      -8.8250      2.00000
     58      -8.6502      2.00000
     59      -8.3745      2.00000
     60      -8.3199      2.00000
     61      -8.1373      2.00000
     62      -7.8660      2.00000
     63      -7.7972      2.00000
     64      -7.6070      2.00000
     65      -7.3317      2.00000
     66      -7.2788      2.00000
     67      -7.1234      2.00000
     68      -6.8411      2.00000
     69      -6.8177      2.00000
     70      -6.6277      2.00000
     71      -6.3829      2.00000
     72      -6.2431      2.00000
     73      -5.9502      2.00000
     74      -5.6593      2.00000
     75      -5.6420      2.00000
     76      -5.3247      2.00000
     77      -5.2937      2.00000
     78      -5.2910      2.00000
     79      -5.1128      2.00000
     80      -5.1114      2.00000
     81      -5.1046      0.00000
     82      -5.0391      0.00000
     83      -4.5952      0.00000
     84      -4.3697      0.00000
     85      -4.1172      0.00000
     86      -4.0866      0.00000
     87      -3.9976      0.00000
     88      -3.9972      0.00000
     89      -3.7829      0.00000
     90      -3.5800      0.00000
     91      -3.3374      0.00000
     92      -3.2144      0.00000
     93      -3.1823      0.00000
     94      -3.1292      0.00000
     95      -2.9654      0.00000
     96      -2.8178      0.00000
     97      -2.8147      0.00000
     98      -2.6362      0.00000
     99      -2.5832      0.00000
    100      -2.5307      0.00000
    101      -2.2439      0.00000
    102      -2.1179      0.00000
    103      -2.0874      0.00000
    104      -1.9971      0.00000
    105      -1.8807      0.00000
    106      -1.6488      0.00000
    107      -1.6089      0.00000
    108      -1.5686      0.00000

 k-point     5 :       0.2000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -26.3664      2.00000
      2     -26.2506      2.00000
      3     -25.7486      2.00000
      4     -25.0869      2.00000
      5     -24.6315      2.00000
      6     -24.1307      2.00000
      7     -23.6007      2.00000
      8     -23.0922      2.00000
      9     -22.5857      2.00000
     10     -22.0776      2.00000
     11     -21.5418      2.00000
     12     -21.0513      2.00000
     13     -20.6006      2.00000
     14     -19.8790      2.00000
     15     -19.5506      2.00000
     16     -19.4811      2.00000
     17     -18.1483      2.00000
     18     -18.0054      2.00000
     19     -17.3309      2.00000
     20     -16.7816      2.00000
     21     -16.3424      2.00000
     22     -15.8222      2.00000
     23     -15.2973      2.00000
     24     -14.7930      2.00000
     25     -14.2831      2.00000
     26     -13.7719      2.00000
     27     -13.2464      2.00000
     28     -12.8710      2.00000
     29     -12.7519      2.00000
     30     -12.7129      2.00000
     31     -12.4533      2.00000
     32     -12.4195      2.00000
     33     -12.2664      2.00000
     34     -12.1898      2.00000
     35     -12.1342      2.00000
     36     -11.9355      2.00000
     37     -11.7848      2.00000
     38     -11.6731      2.00000
     39     -11.6370      2.00000
     40     -11.3824      2.00000
     41     -11.2048      2.00000
     42     -11.1828      2.00000
     43     -11.0169      2.00000
     44     -11.0131      2.00000
     45     -10.8650      2.00000
     46     -10.6903      2.00000
     47     -10.5466      2.00000
     48     -10.3652      2.00000
     49     -10.1877      2.00000
     50     -10.0460      2.00000
     51      -9.8503      2.00000
     52      -9.6674      2.00000
     53      -9.5184      2.00000
     54      -9.3363      2.00000
     55      -9.1558      2.00000
     56      -9.0092      2.00000
     57      -8.8255      2.00000
     58      -8.6492      2.00000
     59      -8.5025      2.00000
     60      -8.3204      2.00000
     61      -8.1368      2.00000
     62      -7.9923      2.00000
     63      -7.7969      2.00000
     64      -7.6075      2.00000
     65      -7.4616      2.00000
     66      -7.2788      2.00000
     67      -7.1212      2.00000
     68      -6.9721      2.00000
     69      -6.8192      2.00000
     70      -6.6277      2.00000
     71      -6.5017      2.00000
     72      -6.2356      2.00000
     73      -5.9505      2.00000
     74      -5.7992      2.00000
     75      -5.6274      2.00000
     76      -5.4414      2.00000
     77      -5.3151      2.00000
     78      -5.2662      2.00000
     79      -5.1918      2.00000
     80      -5.1120      2.00000
     81      -4.9320      0.00000
     82      -4.6666      0.00000
     83      -4.5394      0.00000
     84      -4.3712      0.00000
     85      -4.1798      0.00000
     86      -4.1615      0.00000
     87      -3.8035      0.00000
     88      -3.7141      0.00000
     89      -3.6804      0.00000
     90      -3.5764      0.00000
     91      -3.2294      0.00000
     92      -3.0710      0.00000
     93      -3.0282      0.00000
     94      -2.9230      0.00000
     95      -2.7715      0.00000
     96      -2.6430      0.00000
     97      -2.5664      0.00000
     98      -2.4754      0.00000
     99      -2.4441      0.00000
    100      -2.4368      0.00000
    101      -2.2051      0.00000
    102      -2.0293      0.00000
    103      -1.9358      0.00000
    104      -1.8804      0.00000
    105      -1.6243      0.00000
    106      -1.5122      0.00000
    107      -1.4994      0.00000
    108      -1.4127      0.00000

 k-point     6 :       0.4000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -26.3464      2.00000
      2     -26.2402      2.00000
      3     -25.7339      2.00000
      4     -25.0719      2.00000
      5     -24.6170      2.00000
      6     -24.1161      2.00000
      7     -23.5860      2.00000
      8     -23.0775      2.00000
      9     -22.5710      2.00000
     10     -22.0630      2.00000
     11     -21.5270      2.00000
     12     -21.0365      2.00000
     13     -20.5863      2.00000
     14     -19.8646      2.00000
     15     -19.5313      2.00000
     16     -19.4757      2.00000
     17     -18.1134      2.00000
     18     -17.9701      2.00000
     19     -17.2945      2.00000
     20     -16.7440      2.00000
     21     -16.3048      2.00000
     22     -15.7845      2.00000
     23     -15.2597      2.00000
     24     -14.7554      2.00000
     25     -14.2456      2.00000
     26     -13.7344      2.00000
     27     -13.2088      2.00000
     28     -12.8445      2.00000
     29     -12.7458      2.00000
     30     -12.7143      2.00000
     31     -12.6252      2.00000
     32     -12.4947      2.00000
     33     -12.2866      2.00000
     34     -12.2291      2.00000
     35     -12.2085      2.00000
     36     -11.9578      2.00000
     37     -11.8669      2.00000
     38     -11.7532      2.00000
     39     -11.5991      2.00000
     40     -11.3900      2.00000
     41     -11.2535      2.00000
     42     -11.1665      2.00000
     43     -11.1335      2.00000
     44     -10.9783      2.00000
     45     -10.8915      2.00000
     46     -10.7586      2.00000
     47     -10.6533      2.00000
     48     -10.3858      2.00000
     49     -10.2602      2.00000
     50     -10.1493      2.00000
     51      -9.8682      2.00000
     52      -9.7385      2.00000
     53      -9.6256      2.00000
     54      -9.3564      2.00000
     55      -9.2266      2.00000
     56      -9.1158      2.00000
     57      -8.8454      2.00000
     58      -8.7195      2.00000
     59      -8.6092      2.00000
     60      -8.3403      2.00000
     61      -8.2092      2.00000
     62      -8.0957      2.00000
     63      -7.8160      2.00000
     64      -7.6804      2.00000
     65      -7.5699      2.00000
     66      -7.2984      2.00000
     67      -7.1867      2.00000
     68      -7.0857      2.00000
     69      -6.8395      2.00000
     70      -6.7061      2.00000
     71      -6.5916      2.00000
     72      -6.2386      2.00000
     73      -6.0437      2.00000
     74      -5.9048      2.00000
     75      -5.6469      2.00000
     76      -5.6011      2.00000
     77      -5.3217      2.00000
     78      -5.2568      2.00000
     79      -5.2444      2.00000
     80      -5.1670      2.00000
     81      -4.9294      0.00000
     82      -4.8422      0.00000
     83      -4.3643      0.00000
     84      -4.3107      0.00000
     85      -4.0746      0.00000
     86      -3.7564      0.00000
     87      -3.5490      0.00000
     88      -3.2874      0.00000
     89      -3.1182      0.00000
     90      -3.0504      0.00000
     91      -2.7148      0.00000
     92      -2.6119      0.00000
     93      -2.5964      0.00000
     94      -2.5862      0.00000
     95      -2.5219      0.00000
     96      -2.2504      0.00000
     97      -2.2003      0.00000
     98      -2.0708      0.00000
     99      -1.8549      0.00000
    100      -1.7023      0.00000
    101      -1.6862      0.00000
    102      -1.6765      0.00000
    103      -1.5505      0.00000
    104      -1.5250      0.00000
    105      -1.3264      0.00000
    106      -1.2632      0.00000
    107      -1.2010      0.00000
    108      -1.1344      0.00000

 k-point     7 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.3781      2.00000
      2     -26.2578      2.00000
      3     -25.7575      2.00000
      4     -25.0961      2.00000
      5     -24.6405      2.00000
      6     -24.1397      2.00000
      7     -23.6097      2.00000
      8     -23.1012      2.00000
      9     -22.5947      2.00000
     10     -22.0866      2.00000
     11     -21.5508      2.00000
     12     -21.0604      2.00000
     13     -20.6094      2.00000
     14     -19.8878      2.00000
     15     -19.5628      2.00000
     16     -19.4842      2.00000
     17     -18.1701      2.00000
     18     -18.0271      2.00000
     19     -17.3521      2.00000
     20     -16.8038      2.00000
     21     -16.3652      2.00000
     22     -15.8451      2.00000
     23     -15.3203      2.00000
     24     -14.8161      2.00000
     25     -14.3062      2.00000
     26     -13.7950      2.00000
     27     -13.2695      2.00000
     28     -12.8949      2.00000
     29     -12.7751      2.00000
     30     -12.7360      2.00000
     31     -12.4199      2.00000
     32     -12.2893      2.00000
     33     -12.2178      2.00000
     34     -12.2093      2.00000
     35     -12.0127      2.00000
     36     -11.9617      2.00000
     37     -11.7704      2.00000
     38     -11.6601      2.00000
     39     -11.5317      2.00000
     40     -11.4032      2.00000
     41     -11.2268      2.00000
     42     -11.1750      2.00000
     43     -11.0368      2.00000
     44     -10.8820      2.00000
     45     -10.8735      2.00000
     46     -10.6802      2.00000
     47     -10.4192      2.00000
     48     -10.3770      2.00000
     49     -10.1764      2.00000
     50      -9.9183      2.00000
     51      -9.8617      2.00000
     52      -9.6567      2.00000
     53      -9.3900      2.00000
     54      -9.3467      2.00000
     55      -9.1450      2.00000
     56      -8.8810      2.00000
     57      -8.8365      2.00000
     58      -8.6383      2.00000
     59      -8.3744      2.00000
     60      -8.3313      2.00000
     61      -8.1258      2.00000
     62      -7.8657      2.00000
     63      -7.8085      2.00000
     64      -7.5969      2.00000
     65      -7.3316      2.00000
     66      -7.2919      2.00000
     67      -7.1115      2.00000
     68      -6.8412      2.00000
     69      -6.8278      2.00000
     70      -6.6158      2.00000
     71      -6.3823      2.00000
     72      -6.2498      2.00000
     73      -5.9471      2.00000
     74      -5.6588      2.00000
     75      -5.6339      2.00000
     76      -5.3319      2.00000
     77      -5.2983      2.00000
     78      -5.2880      2.00000
     79      -5.1428      2.00000
     80      -5.1156      2.00000
     81      -5.1079      0.00000
     82      -4.8487      0.00000
     83      -4.5736      0.00000
     84      -4.5312      0.00000
     85      -4.3416      0.00000
     86      -4.0571      0.00000
     87      -4.0196      0.00000
     88      -3.8913      0.00000
     89      -3.7659      0.00000
     90      -3.6126      0.00000
     91      -3.5307      0.00000
     92      -3.3547      0.00000
     93      -3.2155      0.00000
     94      -3.1425      0.00000
     95      -3.0321      0.00000
     96      -2.7949      0.00000
     97      -2.6778      0.00000
     98      -2.5805      0.00000
     99      -2.5645      0.00000
    100      -2.3672      0.00000
    101      -2.1150      0.00000
    102      -2.0967      0.00000
    103      -2.0022      0.00000
    104      -1.9911      0.00000
    105      -1.6953      0.00000
    106      -1.6087      0.00000
    107      -1.5715      0.00000
    108      -1.2424      0.00000

 k-point     8 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.3661      2.00000
      2     -26.2510      2.00000
      3     -25.7485      2.00000
      4     -25.0869      2.00000
      5     -24.6315      2.00000
      6     -24.1307      2.00000
      7     -23.6007      2.00000
      8     -23.0922      2.00000
      9     -22.5857      2.00000
     10     -22.0776      2.00000
     11     -21.5418      2.00000
     12     -21.0513      2.00000
     13     -20.6006      2.00000
     14     -19.8789      2.00000
     15     -19.5513      2.00000
     16     -19.4804      2.00000
     17     -18.1485      2.00000
     18     -18.0055      2.00000
     19     -17.3306      2.00000
     20     -16.7813      2.00000
     21     -16.3424      2.00000
     22     -15.8222      2.00000
     23     -15.2974      2.00000
     24     -14.7931      2.00000
     25     -14.2833      2.00000
     26     -13.7721      2.00000
     27     -13.2466      2.00000
     28     -12.8729      2.00000
     29     -12.7521      2.00000
     30     -12.7196      2.00000
     31     -12.4424      2.00000
     32     -12.4119      2.00000
     33     -12.2666      2.00000
     34     -12.2048      2.00000
     35     -12.1223      2.00000
     36     -11.9444      2.00000
     37     -11.7768      2.00000
     38     -11.6734      2.00000
     39     -11.6372      2.00000
     40     -11.3881      2.00000
     41     -11.2039      2.00000
     42     -11.1820      2.00000
     43     -11.0146      2.00000
     44     -11.0121      2.00000
     45     -10.8696      2.00000
     46     -10.6898      2.00000
     47     -10.5428      2.00000
     48     -10.3698      2.00000
     49     -10.1869      2.00000
     50     -10.0427      2.00000
     51      -9.8545      2.00000
     52      -9.6667      2.00000
     53      -9.5147      2.00000
     54      -9.3405      2.00000
     55      -9.1551      2.00000
     56      -9.0054      2.00000
     57      -8.8300      2.00000
     58      -8.6485      2.00000
     59      -8.4988      2.00000
     60      -8.3248      2.00000
     61      -8.1362      2.00000
     62      -7.9891      2.00000
     63      -7.8011      2.00000
     64      -7.6074      2.00000
     65      -7.4571      2.00000
     66      -7.2845      2.00000
     67      -7.1212      2.00000
     68      -6.9674      2.00000
     69      -6.8224      2.00000
     70      -6.6282      2.00000
     71      -6.5004      2.00000
     72      -6.2366      2.00000
     73      -5.9511      2.00000
     74      -5.7847      2.00000
     75      -5.6404      2.00000
     76      -5.4387      2.00000
     77      -5.3189      2.00000
     78      -5.2682      2.00000
     79      -5.1899      2.00000
     80      -5.1118      2.00000
     81      -4.9715      0.00000
     82      -4.4778      0.00000
     83      -4.4760      0.00000
     84      -4.3889      0.00000
     85      -4.1772      0.00000
     86      -4.1586      0.00000
     87      -4.1207      0.00000
     88      -3.7832      0.00000
     89      -3.5787      0.00000
     90      -3.5212      0.00000
     91      -3.3028      0.00000
     92      -3.1957      0.00000
     93      -3.0540      0.00000
     94      -2.9900      0.00000
     95      -2.9133      0.00000
     96      -2.7156      0.00000
     97      -2.5405      0.00000
     98      -2.5031      0.00000
     99      -2.4408      0.00000
    100      -2.3094      0.00000
    101      -2.0505      0.00000
    102      -1.9994      0.00000
    103      -1.9339      0.00000
    104      -1.6445      0.00000
    105      -1.6186      0.00000
    106      -1.5054      0.00000
    107      -1.4083      0.00000
    108      -1.3110      0.00000

 k-point     9 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.3463      2.00000
      2     -26.2403      2.00000
      3     -25.7339      2.00000
      4     -25.0719      2.00000
      5     -24.6170      2.00000
      6     -24.1161      2.00000
      7     -23.5860      2.00000
      8     -23.0775      2.00000
      9     -22.5710      2.00000
     10     -22.0630      2.00000
     11     -21.5270      2.00000
     12     -21.0365      2.00000
     13     -20.5863      2.00000
     14     -19.8646      2.00000
     15     -19.5314      2.00000
     16     -19.4756      2.00000
     17     -18.1131      2.00000
     18     -17.9700      2.00000
     19     -17.2951      2.00000
     20     -16.7443      2.00000
     21     -16.3048      2.00000
     22     -15.7846      2.00000
     23     -15.2597      2.00000
     24     -14.7554      2.00000
     25     -14.2455      2.00000
     26     -13.7344      2.00000
     27     -13.2087      2.00000
     28     -12.8339      2.00000
     29     -12.7432      2.00000
     30     -12.7142      2.00000
     31     -12.6502      2.00000
     32     -12.5017      2.00000
     33     -12.2673      2.00000
     34     -12.2292      2.00000
     35     -12.1858      2.00000
     36     -11.9484      2.00000
     37     -11.8920      2.00000
     38     -11.7648      2.00000
     39     -11.5993      2.00000
     40     -11.3832      2.00000
     41     -11.2603      2.00000
     42     -11.1660      2.00000
     43     -11.1320      2.00000
     44     -10.9781      2.00000
     45     -10.8851      2.00000
     46     -10.7667      2.00000
     47     -10.6498      2.00000
     48     -10.3790      2.00000
     49     -10.2699      2.00000
     50     -10.1486      2.00000
     51      -9.8621      2.00000
     52      -9.7468      2.00000
     53      -9.6240      2.00000
     54      -9.3503      2.00000
     55      -9.2351      2.00000
     56      -9.1139      2.00000
     57      -8.8390      2.00000
     58      -8.7284      2.00000
     59      -8.6077      2.00000
     60      -8.3340      2.00000
     61      -8.2179      2.00000
     62      -8.0944      2.00000
     63      -7.8094      2.00000
     64      -7.6886      2.00000
     65      -7.5676      2.00000
     66      -7.2904      2.00000
     67      -7.1969      2.00000
     68      -7.0843      2.00000
     69      -6.8328      2.00000
     70      -6.7162      2.00000
     71      -6.5920      2.00000
     72      -6.2348      2.00000
     73      -6.0456      2.00000
     74      -5.8893      2.00000
     75      -5.6693      2.00000
     76      -5.6011      2.00000
     77      -5.3193      2.00000
     78      -5.2611      2.00000
     79      -5.2432      2.00000
     80      -5.1623      2.00000
     81      -4.9116      0.00000
     82      -4.7999      0.00000
     83      -4.3801      0.00000
     84      -4.2930      0.00000
     85      -4.1067      0.00000
     86      -3.7400      0.00000
     87      -3.3585      0.00000
     88      -3.2975      0.00000
     89      -3.0984      0.00000
     90      -3.0616      0.00000
     91      -3.0408      0.00000
     92      -2.7155      0.00000
     93      -2.6198      0.00000
     94      -2.5504      0.00000
     95      -2.4168      0.00000
     96      -2.2262      0.00000
     97      -2.1388      0.00000
     98      -2.0971      0.00000
     99      -2.0918      0.00000
    100      -1.9021      0.00000
    101      -1.6912      0.00000
    102      -1.6322      0.00000
    103      -1.5703      0.00000
    104      -1.4957      0.00000
    105      -1.3741      0.00000
    106      -1.1782      0.00000
    107      -1.1657      0.00000
    108      -1.0916      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
 10.556  14.046   0.003  -0.001  -0.000  -0.012   0.005   0.000
 14.046  18.688   0.003  -0.001  -0.000  -0.016   0.006   0.000
  0.003   0.003  -4.650   0.015   0.000   9.084  -0.023  -0.000
 -0.001  -0.001   0.015  -4.632   0.000  -0.023   9.057  -0.000
 -0.000  -0.000   0.000   0.000  -4.625  -0.000  -0.000   9.045
 -0.012  -0.016   9.084  -0.023  -0.000 -19.901   0.035   0.000
  0.005   0.006  -0.023   9.057  -0.000   0.035 -19.860   0.000
  0.000   0.000  -0.000  -0.000   9.045   0.000   0.000 -19.843
 total augmentation occupancy for first ion, spin component:           1
  8.621  -3.876   1.046  -0.559   0.000   0.195  -0.106   0.000
 -3.876   1.861  -0.645   0.339   0.000  -0.117   0.064   0.000
  1.046  -0.645   2.055  -0.466   0.000   0.205  -0.075   0.000
 -0.559   0.339  -0.466   1.476   0.000  -0.075   0.115   0.000
  0.000   0.000   0.000   0.000   1.208   0.000   0.000   0.074
  0.195  -0.117   0.205  -0.075   0.000   0.024  -0.011   0.000
 -0.106   0.064  -0.075   0.115   0.000  -0.011   0.011   0.000
  0.000   0.000   0.000   0.000   0.074   0.000   0.000   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      3.8538: real time      3.8776
    FORLOC:  cpu time      0.4251: real time      0.4269
    FORNL :  cpu time      8.2635: real time      8.3558
    STRESS:  cpu time     42.5489: real time     42.9088
    FORCOR:  cpu time      1.8556: real time      1.8675
    FORHAR:  cpu time      0.8093: real time      0.8130
    MIXING:  cpu time      0.2231: real time      0.2248
    OFIELD:  cpu time      0.0003: real time      0.0005

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -2.91873

 E6    (eV) :    -2.1749
 E8    (eV) :    -0.7438
 % E8        : 25.48
    FORVDW:  cpu time      0.2447: real time      0.2458

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    50.08938    50.08938    50.08938
  Ewald  143680.24679147256.82822************    -0.00000 -1976.43674    -0.00000
  Hartree146379.98820147319.07688************     0.00000  -528.07848    -0.00000
  E(xc)    -626.02662  -608.01556  -620.19854     0.00000    -9.82921     0.00000
  Local  ************************291029.75781    -0.00000  2267.87318     0.00000
  n-local  -221.29137  -288.26421  -242.93605    -0.02394    36.53831     0.00283
  augment     8.99870     8.73044     8.95424    -0.00000     0.30788     0.00000
  Kinetic  2797.52988  2432.94623  2684.57185     0.09239   208.77597    -0.00635
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -3.78315    -3.34757    -3.15816     0.00000    -0.19377     0.00000
  -------------------------------------------------------------------------------------
  Total       2.46843     4.34399     1.73965     0.00000    -1.04286     0.00000
  in kB       1.73805     3.05865     1.22491     0.00000    -0.73429     0.00000
  external pressure =        2.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     2275.46
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  9.733803303  0.000000000     0.000000000  0.102734766  0.183422744
     0.000000000************* 58.171298521     0.000000000  0.000000000  0.017190608

  length of vectors
     4.018630062  9.733803303119.040373104     0.248841019  0.210234001  0.017190608


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.221E-14 0.150E+03 -.944E+03   -.216E-14 -.155E+03 0.945E+03   -.229E-19 0.368E+01 -.153E+01   0.495E-13 0.133E+00 0.111E+01
   -.932E-15 0.118E+03 -.429E+03   -.527E-14 -.123E+03 0.431E+03   -.181E-19 0.535E+01 -.283E+01   0.570E-13 0.359E-01 0.148E+01
   0.431E-13 0.111E+03 -.840E+03   -.457E-14 -.116E+03 0.843E+03   -.858E-20 0.557E+01 -.280E+01   0.601E-12 0.132E+00 0.124E+01
   0.406E-13 0.116E+03 -.294E+03   -.594E-14 -.121E+03 0.296E+03   -.144E-19 0.534E+01 -.284E+01   0.748E-12 -.112E-01 0.147E+01
   -.707E-15 0.118E+03 0.103E+03   -.605E-14 -.123E+03 -.101E+03   -.437E-19 0.535E+01 -.283E+01   0.142E-11 -.802E-02 0.146E+01
   0.427E-13 0.117E+03 -.305E+02   -.756E-14 -.122E+03 0.325E+02   0.604E-20 0.534E+01 -.283E+01   0.155E-11 -.792E-02 0.150E+01
   0.400E-14 0.115E+03 0.364E+03   -.621E-14 -.120E+03 -.362E+03   -.431E-19 0.531E+01 -.282E+01   0.567E-12 -.710E-01 0.157E+01
   -.548E-15 0.117E+03 -.161E+03   -.702E-14 -.122E+03 0.163E+03   0.920E-19 0.533E+01 -.282E+01   0.898E-13 0.156E-02 0.151E+01
   0.514E-13 0.116E+03 0.237E+03   -.695E-14 -.121E+03 -.235E+03   0.721E-20 0.533E+01 -.282E+01   -.136E-12 0.605E-01 0.150E+01
   0.222E-14 0.112E+03 0.645E+03   -.389E-14 -.118E+03 -.643E+03   -.446E-20 0.538E+01 -.274E+01   -.245E-12 0.256E+00 0.113E+01
   -.105E-14 0.109E+03 -.683E+03   -.667E-14 -.114E+03 0.686E+03   0.909E-19 0.534E+01 -.286E+01   0.640E-12 -.117E+00 0.140E+01
   0.375E-13 0.122E+03 -.556E+03   -.681E-14 -.127E+03 0.558E+03   0.937E-19 0.529E+01 -.280E+01   0.115E-11 -.557E-02 0.156E+01
   0.386E-13 0.974E+02 0.747E+03   -.313E-14 -.102E+03 -.745E+03   -.412E-19 0.493E+01 -.254E+01   -.726E-12 -.520E+00 0.127E+01
   0.417E-13 0.125E+03 0.498E+03   -.505E-14 -.130E+03 -.496E+03   0.790E-20 0.542E+01 -.287E+01   0.134E-11 -.124E+00 0.132E+01
   0.268E-14 0.150E+03 0.845E+03   -.268E-14 -.154E+03 -.842E+03   -.371E-19 0.511E+01 -.278E+01   0.182E-12 -.974E+00 0.707E+00
   0.452E-13 0.113E+03 -.101E+04   -.262E-14 -.116E+03 0.102E+04   -.528E-19 0.375E+01 -.182E+01   -.142E-12 -.317E+00 0.740E+00
   0.869E-14 0.299E+02 0.109E+03   -.303E-14 -.349E+02 -.106E+03   -.762E-20 0.527E+01 -.289E+01   0.172E-12 -.508E-02 0.334E+00
   -.960E-16 0.454E+02 -.255E+03   -.175E-14 -.501E+02 0.257E+03   0.518E-20 0.521E+01 -.286E+01   -.125E-12 0.109E+00 0.214E+00
   0.744E-14 0.283E+02 -.899E+02   -.294E-14 -.333E+02 0.923E+02   0.456E-20 0.527E+01 -.289E+01   0.232E-12 -.641E-02 0.371E+00
   0.262E-15 0.287E+02 0.907E+01   -.298E-14 -.337E+02 -.660E+01   0.569E-20 0.527E+01 -.289E+01   0.214E-12 0.115E-02 0.368E+00
   0.384E-14 0.270E+02 0.170E+03   -.355E-14 -.318E+02 -.167E+03   0.657E-20 0.526E+01 -.290E+01   -.137E-12 -.159E+00 0.384E+00
   0.999E-14 0.421E+02 -.267E+03   -.148E-14 -.466E+02 0.269E+03   -.113E-20 0.520E+01 -.285E+01   -.964E-13 -.453E-01 0.131E+00
   0.518E-15 0.281E+02 -.124E+03   -.272E-14 -.332E+02 0.127E+03   -.112E-19 0.527E+01 -.289E+01   0.717E-13 0.807E-02 0.363E+00
   0.499E-14 0.286E+02 -.244E+02   -.292E-14 -.337E+02 0.269E+02   0.783E-20 0.527E+01 -.289E+01   0.248E-12 -.111E-02 0.373E+00
   -.652E-16 0.287E+02 0.743E+02   -.313E-14 -.337E+02 -.718E+02   -.148E-20 0.526E+01 -.289E+01   0.328E-13 -.198E-01 0.380E+00
   0.605E-15 0.279E+02 -.186E+03   -.259E-14 -.329E+02 0.188E+03   -.367E-20 0.526E+01 -.290E+01   0.788E-13 -.564E-01 0.358E+00
   0.849E-14 0.305E+02 -.157E+03   -.282E-14 -.355E+02 0.159E+03   0.839E-21 0.526E+01 -.288E+01   0.180E-12 0.141E-01 0.387E+00
   0.442E-15 0.288E+02 -.572E+02   -.288E-14 -.338E+02 0.596E+02   0.888E-20 0.527E+01 -.289E+01   -.986E-13 0.978E-03 0.379E+00
   -.992E-15 0.265E+02 0.143E+03   -.301E-14 -.315E+02 -.140E+03   -.473E-20 0.527E+01 -.288E+01   0.151E-13 0.721E-01 0.350E+00
   -.268E-15 0.387E+02 0.203E+03   -.252E-14 -.436E+02 -.200E+03   -.301E-20 0.526E+01 -.292E+01   -.268E-13 -.154E+00 0.187E+00
   0.970E-14 0.217E+02 -.225E+03   -.246E-14 -.268E+02 0.227E+03   -.463E-20 0.527E+01 -.289E+01   -.281E-14 0.732E-02 0.282E+00
   0.404E-14 0.283E+02 0.421E+02   -.299E-14 -.333E+02 -.396E+02   -.277E-20 0.526E+01 -.289E+01   -.794E-13 0.844E-02 0.381E+00
   -.280E-14 -.132E+03 -.622E+03   0.878E-14 0.166E+03 0.602E+03   -.866E-19 -.329E+02 0.193E+02   0.214E-11 -.462E-01 0.175E+01
   0.697E-13 -.115E+03 -.804E+03   0.700E-14 0.148E+03 0.784E+03   0.238E-18 -.329E+02 0.196E+02   0.254E-11 0.193E+00 0.173E+01
   0.661E-13 -.120E+03 -.453E+03   0.115E-13 0.154E+03 0.433E+03   -.311E-18 -.330E+02 0.194E+02   0.242E-11 -.482E-01 0.191E+01
   0.720E-13 -.123E+03 0.203E+03   0.701E-14 0.156E+03 -.223E+03   0.288E-18 -.330E+02 0.194E+02   0.173E-11 -.556E-02 0.190E+01
   0.588E-13 -.123E+03 -.128E+03   0.111E-13 0.157E+03 0.107E+03   -.224E-18 -.330E+02 0.194E+02   0.143E-12 -.303E-02 0.184E+01
   -.677E-15 -.123E+03 0.393E+02   0.972E-14 0.156E+03 -.594E+02   0.253E-18 -.330E+02 0.194E+02   0.314E-12 0.615E-02 0.187E+01
   -.348E-14 -.992E+02 -.932E+03   0.103E-13 0.134E+03 0.912E+03   -.276E-20 -.333E+02 0.197E+02   0.129E-11 -.215E+00 0.166E+01
   -.719E-15 -.121E+03 0.368E+03   0.101E-13 0.154E+03 -.388E+03   0.229E-18 -.330E+02 0.194E+02   0.165E-11 -.405E-01 0.183E+01
   0.638E-13 -.123E+03 0.538E+03   0.971E-14 0.156E+03 -.558E+03   0.234E-18 -.330E+02 0.194E+02   0.680E-13 0.880E-01 0.180E+01
   0.534E-15 -.129E+03 0.696E+03   0.835E-14 0.162E+03 -.717E+03   0.409E-18 -.331E+02 0.194E+02   0.983E-12 0.263E-01 0.203E+01
   0.677E-13 -.113E+03 0.854E+03   0.829E-14 0.146E+03 -.874E+03   0.889E-20 -.330E+02 0.193E+02   0.133E-11 -.308E+00 0.171E+01
   -.278E-14 -.111E+03 0.105E+04   0.952E-14 0.144E+03 -.107E+04   0.176E-19 -.324E+02 0.195E+02   -.241E-12 0.127E+00 0.110E+01
   0.696E-13 -.170E+03 0.118E+04   0.748E-14 0.205E+03 -.120E+04   0.642E-19 -.356E+02 0.211E+02   0.361E-12 0.119E+01 0.242E+00
   -.422E-14 -.124E+03 0.126E+04   0.678E-14 0.162E+03 -.128E+04   0.794E-19 -.360E+02 0.208E+02   0.641E-12 -.692E+00 -.198E+00
   -.647E-14 -.121E+03 -.294E+03   0.154E-13 0.154E+03 0.274E+03   -.318E-18 -.330E+02 0.194E+02   -.688E-12 0.308E-01 0.189E+01
   0.841E-13 -.165E+03 -.106E+04   0.102E-13 0.199E+03 0.104E+04   0.187E-18 -.333E+02 0.192E+02   0.468E-12 -.334E+00 0.115E+01
 -----------------------------------------------------------------------------------------------
   0.933E-12 0.386E+03 -.246E+03   0.250E-13 0.136E-11 0.227E-12   0.108E-17 -.368E+03 0.225E+03   0.230E-10 -.179E+01 0.504E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000    -65.34562     36.59997         0.000000     -0.819555      0.546462
      0.00000    -57.93622     32.44998         0.000000     -0.081257      0.135135
      2.00932    -58.62637     35.56247         0.000000     -0.147367      0.181072
      2.00932    -51.21697     31.41248        -0.000000     -0.082679      0.139252
      0.00000    -50.52682     28.29998         0.000000     -0.082144      0.138366
      2.00932    -47.51227     29.33748         0.000000     -0.083270      0.140401
      0.00000    -46.82212     26.22499        -0.000000     -0.086224      0.148016
      0.00000    -54.23152     30.37498         0.000000     -0.083067      0.139943
      2.00932    -43.80757     27.26249         0.000000     -0.080455      0.139725
      0.00000    -43.11742     24.14999        -0.000000     -0.016974      0.048678
      0.00000    -61.64092     34.52497        -0.000000     -0.088813      0.140612
      2.00932    -54.92167     33.48747        -0.000000     -0.087315      0.141237
      2.00932    -36.39817     23.11249         0.000000     -0.331517      0.232142
      2.00932    -40.10287     25.18749         0.000000     -0.086519      0.142842
      0.00000    -39.41272     22.07500         0.000000     -0.401814      0.301979
      2.00932    -62.33107     37.63747         0.000000     -0.485255      0.284274
      2.00932    -41.05597     25.72132         0.000000     -0.110609     -0.642486
      0.00000    -66.29872     37.13380         0.000000      0.244251     -0.797769
      2.00932    -52.17007     31.94631         0.000000     -0.089586     -0.651455
      0.00000    -51.47992     28.83382         0.000000     -0.094069     -0.651288
      2.00932    -37.35127     23.64633         0.000000     -0.025044     -0.682545
      2.00932    -63.28417     38.17130         0.000000      0.228073     -0.694632
      0.00000    -58.88932     32.98381         0.000000     -0.107858     -0.649553
      2.00932    -48.46537     29.87131        -0.000000     -0.093829     -0.651524
      0.00000    -47.77522     26.75882         0.000000     -0.089232     -0.649881
      0.00000    -62.59402     35.05880         0.000000     -0.059272     -0.650039
      2.00932    -55.87477     34.02131        -0.000000     -0.074124     -0.665634
      0.00000    -55.18462     30.90881         0.000000     -0.088988     -0.654236
      0.00000    -44.07052     24.68382         0.000000     -0.059319     -0.682496
      0.00000    -40.36582     22.60883         0.000000     -0.214890     -0.565914
      2.00932    -59.57947     36.09630         0.000000     -0.214897     -0.567184
      2.00932    -44.76067     27.79632         0.000000     -0.088258     -0.655730
      0.00000    -60.62892     33.95815        -0.000000      0.176569      0.504963
      2.00932    -57.61437     34.99565         0.000000      0.268854      0.493326
      2.00932    -53.90967     32.92066        -0.000000      0.166980      0.509292
      2.00932    -46.50027     28.77066        -0.000000      0.171867      0.513827
      2.00932    -50.20497     30.84566         0.000000      0.173625      0.512749
      0.00000    -53.21952     29.80816         0.000000      0.172873      0.513786
      0.00000    -64.33362     36.03315        -0.000000      0.486419      0.341048
      0.00000    -49.51482     27.73317        -0.000000      0.171944      0.512140
      2.00932    -42.79557     26.69567         0.000000      0.180018      0.519958
      0.00000    -45.81012     25.65817        -0.000000      0.159987      0.520504
      2.00932    -39.09087     24.62067        -0.000000      0.164399      0.501997
      0.00000    -42.10542     23.58317         0.000000      0.186968      0.526925
      2.00932    -35.38617     22.54568        -0.000000      0.446096      0.344321
      0.00000    -38.40072     21.50818         0.000000      0.591664      0.221638
      0.00000    -56.92422     31.88316        -0.000000      0.175345      0.513489
      2.00932    -61.31907     37.07065         0.000000      0.288271      0.462262
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     16.431721     29.264922


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -319.67915519 eV

  energy  without entropy=     -319.67915519  energy(sigma->0) =     -319.67915519
 


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


    POTLOK:  cpu time      1.6850: real time      1.6935


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


 writing wavefunctions
     LOOP+:  cpu time   3572.7505: real time   3601.8819
    4ORBIT:  cpu time      0.0000: real time      0.0000
 BZINTS: Fermi energy:   -5.108708;  160.000000 electrons
         Band energy:-0.205304E+04;  BLOECHL correction:    0.000000

 total amount of memory used by VASP MPI-rank0   551885. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      87230. kBytes
   fftplans  :     108643. kBytes
   grid      :     189772. kBytes
   one-center:         36. kBytes
   wavefun   :     136204. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     3677.911
                            User time (sec):     3565.760
                          System time (sec):      112.152
                         Elapsed time (sec):     3709.584
  
                   Maximum memory used (kb):     1161256.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      1060687
                          Major page faults:          113
                 Voluntary context switches:         2409
