 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.23  03:57:57
 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  0.663-  35 1.09  52 1.16
   2  0.000  0.000  0.604-  38 1.09  71 1.16
   3  0.500  0.250  0.648-  39 1.09  49 1.16
   4  0.000  0.000  0.485-  32 1.09  64 1.16
   5  0.500  0.250  0.470-  34 1.09  65 1.16
   6  0.000  0.000  0.425-  33 1.09  60 1.16
   7  0.500  0.250  0.530-  25 1.09  69 1.16
   8  0.500  0.750  0.440-  40 1.09  63 1.16
   9  0.000  0.500  0.396-  41 1.09  58 1.16
  10  0.000  0.500  0.515-  30 1.09  66 1.16
  11  0.000  0.500  0.455-  43 1.09  62 1.16
  12  0.500  0.250  0.411-  44 1.09  61 1.16
  13  0.500  0.750  0.559-  27 1.09  55 1.16
  14  0.000  0.500  0.634-  48 1.09  50 1.16
  15  0.500  0.250  0.351-  36 1.09  57 1.16
  16  0.500  0.250  0.589-  37 1.09  53 1.16
  17  0.000  0.000  0.544-  29 1.09  68 1.16
  18  0.000  0.500  0.574-  26 1.09  70 1.16
  19  0.000  0.500  0.693-  47 1.09  67 1.16
  20  0.000  0.000  0.366-  45 1.09  56 1.16
  21  0.500  0.750  0.500-  28 1.09  54 1.16
  22  0.500  0.750  0.381-  46 1.09  59 1.16
  23  0.500  0.750  0.619-  31 1.09  51 1.16
  24  0.500  0.750  0.678-  42 1.09  72 1.16
  25  0.500  0.250  0.545-   7 1.09
  26  0.000  0.500  0.589-  18 1.09
  27  0.500  0.750  0.575-  13 1.09
  28  0.500  0.750  0.515-  21 1.09
  29  0.000  0.000  0.560-  17 1.09
  30  0.000  0.500  0.530-  10 1.09
  31  0.500  0.750  0.634-  23 1.09
  32  0.000  0.000  0.500-   4 1.09
  33  0.000  0.000  0.441-   6 1.09
  34  0.500  0.250  0.485-   5 1.09
  35  0.000  0.000  0.679-   1 1.09
  36  0.500  0.250  0.366-  15 1.09
  37  0.500  0.250  0.604-  16 1.09
  38  0.000  0.000  0.619-   2 1.09
  39  0.500  0.250  0.664-   3 1.09
  40  0.500  0.750  0.456-   8 1.09
  41  0.000  0.500  0.411-   9 1.09
  42  0.500  0.750  0.693-  24 1.09
  43  0.000  0.500  0.470-  11 1.09
  44  0.500  0.250  0.426-  12 1.09
  45  0.000  0.000  0.381-  20 1.09
  46  0.500  0.750  0.396-  22 1.09
  47  0.000  0.500  0.708-  19 1.09
  48  0.000  0.500  0.649-  14 1.09
  49  0.500  0.250  0.632-   3 1.16
  50  0.000  0.500  0.617-  14 1.16
  51  0.500  0.750  0.602-  23 1.16
  52  0.000  0.000  0.647-   1 1.16
  53  0.500  0.250  0.573-  16 1.16
  54  0.500  0.750  0.484-  21 1.16
  55  0.500  0.750  0.543-  13 1.16
  56  0.000  0.000  0.350-  20 1.16
  57  0.500  0.250  0.335-  15 1.16
  58  0.000  0.500  0.380-   9 1.16
  59  0.500  0.750  0.365-  22 1.16
  60  0.000  0.000  0.409-   6 1.16
  61  0.500  0.250  0.394-  12 1.16
  62  0.000  0.500  0.439-  11 1.16
  63  0.500  0.750  0.424-   8 1.16
  64  0.000  0.000  0.469-   4 1.16
  65  0.500  0.250  0.454-   5 1.16
  66  0.000  0.500  0.498-  10 1.16
  67  0.000  0.500  0.677-  19 1.16
  68  0.000  0.000  0.528-  17 1.16
  69  0.500  0.250  0.513-   7 1.16
  70  0.000  0.500  0.558-  18 1.16
  71  0.000  0.000  0.588-   2 1.16
  72  0.500  0.750  0.662-  24 1.16
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =    10.4178479810
 B/A-ratio  =     0.3857447401
 C/A-ratio  =     6.2649156761
 COS(beta)  =    -0.0327463556
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  10.4178479810,   0.0000000000)
 A2 = (   4.0186300621,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,  -2.1372543950, -65.2319360952)


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 :    2730.9661

  direct lattice vectors                    reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000 10.417847981  0.000000000     0.000000000  0.095989114  0.042844763
     0.000000000-29.116289548 65.231936095     0.000000000  0.000000000  0.015329914

  length of vectors
     4.018630062 10.417847981 71.435032049     0.248841019  0.105117000  0.015329914

  position of ions in fractional coordinates (direct lattice)
     0.000000000  1.000000000  0.663248765
     0.000000000  1.000000000  0.603807019
     0.500000000  0.250000000  0.648388329
     0.000000000  1.000000000  0.484923527
     0.500000000  0.250000000  0.470063091
     0.000000000  1.000000000  0.425481781
     0.500000000  0.250000000  0.529504837
     0.500000000  0.750000000  0.440342218
     0.000000000  0.500000000  0.395760908
     0.000000000  0.500000000  0.514644400
     0.000000000  0.500000000  0.455202654
     0.500000000  0.250000000  0.410621345
     0.500000000  0.750000000  0.559225710
     0.000000000  0.500000000  0.633527892
     0.500000000  0.250000000  0.351179599
     0.500000000  0.250000000  0.588946583
     0.000000000  1.000000000  0.544365273
     0.000000000  0.500000000  0.574086146
     0.000000000  0.500000000  0.692969638
     0.000000000  1.000000000  0.366040035
     0.500000000  0.750000000  0.499783964
     0.500000000  0.750000000  0.380900472
     0.500000000  0.750000000  0.618667456
     0.500000000  0.750000000  0.678109202
     0.500000000  0.250000000  0.544797346
     0.000000000  0.500000000  0.589378655
     0.500000000  0.750000000  0.574518219
     0.500000000  0.750000000  0.515076473
     0.000000000  1.000000000  0.559657782
     0.000000000  0.500000000  0.529936909
     0.500000000  0.750000000  0.633959965
     0.000000000  1.000000000  0.500216036
     0.000000000  1.000000000  0.440774290
     0.500000000  0.250000000  0.485355600
     0.000000000  1.000000000  0.678541274
     0.500000000  0.250000000  0.366472108
     0.500000000  0.250000000  0.604239092
     0.000000000  1.000000000  0.619099528
     0.500000000  0.250000000  0.663680838
     0.500000000  0.750000000  0.455634727
     0.000000000  0.500000000  0.411053417
     0.500000000  0.750000000  0.693401711
     0.000000000  0.500000000  0.470495163
     0.500000000  0.250000000  0.425913854
     0.000000000  1.000000000  0.381332544
     0.500000000  0.750000000  0.396192981
     0.000000000  0.500000000  0.708262147
     0.000000000  0.500000000  0.648820401
     0.500000000  0.250000000  0.632150879
     0.000000000  0.500000000  0.617290442
     0.500000000  0.750000000  0.602430006
     0.000000000  1.000000000  0.647011315
     0.500000000  0.250000000  0.572709133
     0.500000000  0.750000000  0.483546514
     0.500000000  0.750000000  0.542988260
     0.000000000  1.000000000  0.349802585
     0.500000000  0.250000000  0.334942149
     0.000000000  0.500000000  0.379523458
     0.500000000  0.750000000  0.364663022
     0.000000000  1.000000000  0.409244331
     0.500000000  0.250000000  0.394383895
     0.000000000  0.500000000  0.438965204
     0.500000000  0.750000000  0.424104768
     0.000000000  1.000000000  0.468686077
     0.500000000  0.250000000  0.453825641
     0.000000000  0.500000000  0.498406950
     0.000000000  0.500000000  0.676732188
     0.000000000  1.000000000  0.528127823
     0.500000000  0.250000000  0.513267387
     0.000000000  0.500000000  0.557848696
     0.000000000  1.000000000  0.587569569
     0.500000000  0.750000000  0.661871752

  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
                49          49
                50          50
                51          51
                52          52
                53          53
                54          54
                55          55
                56          56
                57          57
                58          58
                59          59
                60          60
                61          61
                62          62
                63          63
                64          64
                65          65
                66          66
                67          67
                68          68
                69          69
                70          70
                71          71
                72          72

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.049768204  0.000000000  0.000000000     0.200000000  0.000000000  0.000000000
     0.000000000  0.019197823  0.008568953     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.015329914     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.049768204  0.021023400  0.015329914

  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  0.019198  0.008569      2.000000
  0.049768  0.019198  0.008569      4.000000
  0.099536  0.019198  0.008569      4.000000
  0.000000  0.038396  0.017138      2.000000
  0.049768  0.038396  0.017138      4.000000
  0.099536  0.038396  0.017138      4.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      9   k-points in BZ     NKDIM =      9   number of bands    NBANDS=    160
   number of dos      NEDOS =    301   number of ions     NIONS =     72
   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=  13824
   dimension x,y,z NGX =    40 NGY =  108 NGZ =  700
   dimension x,y,z NGXF=    80 NGYF=  216 NGZF= 1400
   support grid    NGXF=    80 NGYF=  216 NGZF= 1400
   ions per type =              24  24  24
   NGX,Y,Z   is equivalent  to a cutoff of  16.55, 17.23, 16.29 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.10, 34.47, 32.58 a.u.

 SYSTEM =  unknown system                          
 POSCAR =   C  H  N                                

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      1    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  900.0 eV  66.15 Ry    8.13 a.u.   9.83 25.48174.74*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 =     240.0000    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 =  0.16E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      37.93       255.96
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.727847  1.375430  7.207830  0.529761
  Thomas-Fermi vector in A             =   1.819172
 
 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           40
 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 :     2730.97
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000 10.417847981  0.000000000     0.000000000  0.095989114  0.042844763
     0.000000000-29.116289548 65.231936095     0.000000000  0.000000000  0.015329914

  length of vectors
     4.018630062 10.417847981 71.435032049     0.248841019  0.105117000  0.015329914


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     2730.97
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000 10.417847981  0.000000000     0.000000000  0.095989114  0.042844763
     0.000000000-29.116289548 65.231936095     0.000000000  0.000000000  0.015329914

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.04976820  0.00000000  0.00000000       0.080
   0.09953641  0.00000000  0.00000000       0.080
   0.00000000  0.01919782  0.00856895       0.080
   0.04976820  0.01919782  0.00856895       0.160
   0.09953641  0.01919782  0.00856895       0.160
   0.00000000  0.03839565  0.01713791       0.080
   0.04976820  0.03839565  0.01713791       0.160
   0.09953641  0.03839565  0.01713791       0.160
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.20000000  0.00000000  0.00000000       0.080
   0.40000000  0.00000000  0.00000000       0.080
   0.00000000  0.20000000 -0.00000000       0.080
   0.20000000  0.20000000 -0.00000000       0.160
   0.40000000  0.20000000 -0.00000000       0.160
   0.00000000  0.40000000 -0.00000000       0.080
   0.20000000  0.40000000 -0.00000000       0.160
   0.40000000  0.40000000 -0.00000000       0.160
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.66324877
   0.00000000  0.00000000  0.60380702
   0.50000000  0.25000000  0.64838833
   0.00000000  0.00000000  0.48492353
   0.50000000  0.25000000  0.47006309
   0.00000000  0.00000000  0.42548178
   0.50000000  0.25000000  0.52950484
   0.50000000  0.75000000  0.44034222
   0.00000000  0.50000000  0.39576091
   0.00000000  0.50000000  0.51464440
   0.00000000  0.50000000  0.45520265
   0.50000000  0.25000000  0.41062134
   0.50000000  0.75000000  0.55922571
   0.00000000  0.50000000  0.63352789
   0.50000000  0.25000000  0.35117960
   0.50000000  0.25000000  0.58894658
   0.00000000  0.00000000  0.54436527
   0.00000000  0.50000000  0.57408615
   0.00000000  0.50000000  0.69296964
   0.00000000  0.00000000  0.36604004
   0.50000000  0.75000000  0.49978396
   0.50000000  0.75000000  0.38090047
   0.50000000  0.75000000  0.61866746
   0.50000000  0.75000000  0.67810920
   0.50000000  0.25000000  0.54479735
   0.00000000  0.50000000  0.58937866
   0.50000000  0.75000000  0.57451822
   0.50000000  0.75000000  0.51507647
   0.00000000  0.00000000  0.55965778
   0.00000000  0.50000000  0.52993691
   0.50000000  0.75000000  0.63395996
   0.00000000  0.00000000  0.50021604
   0.00000000  0.00000000  0.44077429
   0.50000000  0.25000000  0.48535560
   0.00000000  0.00000000  0.67854127
   0.50000000  0.25000000  0.36647211
   0.50000000  0.25000000  0.60423909
   0.00000000  0.00000000  0.61909953
   0.50000000  0.25000000  0.66368084
   0.50000000  0.75000000  0.45563473
   0.00000000  0.50000000  0.41105342
   0.50000000  0.75000000  0.69340171
   0.00000000  0.50000000  0.47049516
   0.50000000  0.25000000  0.42591385
   0.00000000  0.00000000  0.38133254
   0.50000000  0.75000000  0.39619298
   0.00000000  0.50000000  0.70826215
   0.00000000  0.50000000  0.64882040
   0.50000000  0.25000000  0.63215088
   0.00000000  0.50000000  0.61729044
   0.50000000  0.75000000  0.60243001
   0.00000000  0.00000000  0.64701132
   0.50000000  0.25000000  0.57270913
   0.50000000  0.75000000  0.48354651
   0.50000000  0.75000000  0.54298826
   0.00000000  0.00000000  0.34980259
   0.50000000  0.25000000  0.33494215
   0.00000000  0.50000000  0.37952346
   0.50000000  0.75000000  0.36466302
   0.00000000  0.00000000  0.40924433
   0.50000000  0.25000000  0.39438389
   0.00000000  0.50000000  0.43896520
   0.50000000  0.75000000  0.42410477
   0.00000000  0.00000000  0.46868608
   0.50000000  0.25000000  0.45382564
   0.00000000  0.50000000  0.49840695
   0.00000000  0.50000000  0.67673219
   0.00000000  0.00000000  0.52812782
   0.50000000  0.25000000  0.51326739
   0.00000000  0.50000000  0.55784870
   0.00000000  0.00000000  0.58756957
   0.50000000  0.75000000  0.66187175
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000-19.31134309 43.26500106
   0.00000000-17.58062000 39.38750088
   2.00931503-16.27420032 42.29562602
   0.00000000-14.11917382 31.63250053
   2.00931503-11.08203106 30.66312549
   0.00000000-12.38845074 27.75500035
   2.00931503-12.81275414 34.54062566
   2.00931503 -5.00774552 28.72437540
   0.00000000 -6.31416520 25.81625026
   0.00000000 -9.77561138 33.57125062
   0.00000000 -8.04488829 29.69375044
   2.00931503 -9.35130797 26.78562531
   2.00931503 -8.46919170 36.47937575
   0.00000000-13.23705755 41.32625097
   2.00931503 -7.62058488 22.90812513
   2.00931503-14.54347723 38.41812584
   0.00000000-15.84989691 35.51000071
   0.00000000-11.50633446 37.44875079
   0.00000000-14.96778064 45.20375115
   0.00000000-10.65772765 23.87750018
   2.00931503 -6.73846861 32.60187557
   2.00931503 -3.27702243 24.84687522
   2.00931503-10.19991479 40.35687593
   2.00931503-11.93063787 44.23437610
   2.00931503-13.25801527 35.53818565
   0.00000000-11.95159559 38.44631079
   2.00931503 -8.91445283 37.47693574
   2.00931503 -7.18372974 33.59943557
   0.00000000-16.29515804 36.50756070
   0.00000000-10.22087251 34.56881061
   2.00931503-10.64517591 41.35443592
   0.00000000-14.56443495 32.63006052
   0.00000000-12.83371186 28.75256034
   2.00931503-11.52729219 31.66068548
   0.00000000-19.75660422 44.26256105
   2.00931503 -8.06584601 23.90568512
   2.00931503-14.98873836 39.41568583
   0.00000000-18.02588113 40.38506087
   2.00931503-16.71946145 43.29318601
   2.00931503 -5.45300665 29.72193539
   0.00000000 -6.75942633 26.81381026
   2.00931503-12.37589900 45.23193610
   0.00000000 -8.49014942 30.69131043
   2.00931503 -9.79656910 27.78318530
   0.00000000-11.10298878 24.87506017
   2.00931503 -3.72228356 25.84443521
   0.00000000-15.41304177 46.20131114
   0.00000000-13.68231868 42.32381096
   2.00931503-15.80142603 41.23642573
   0.00000000-12.76428327 40.26705069
   2.00931503 -9.72714050 39.29767565
   0.00000000-18.83856880 42.20580078
   2.00931503-14.07070294 37.35892556
   2.00931503 -6.26569432 31.54267529
   2.00931503 -7.99641741 35.42017547
   0.00000000-10.18495336 22.81829990
   2.00931503 -7.14781059 21.84892485
   0.00000000 -5.84139091 24.75704998
   2.00931503 -2.80424815 23.78767494
   0.00000000-11.91567645 26.69580007
   2.00931503 -8.87853368 25.72642503
   0.00000000 -7.57211400 28.63455016
   2.00931503 -4.53497123 27.66517512
   0.00000000-13.64639954 30.57330025
   2.00931503-10.60925677 29.60392520
   0.00000000 -9.30283709 32.51205034
   0.00000000-14.49500635 44.14455087
   0.00000000-15.37712262 34.45080043
   2.00931503-12.33997986 33.48142538
   0.00000000-11.03356018 36.38955051
   0.00000000-17.10784571 38.32830060
   2.00931503-11.45786359 43.17517582
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  167363
 k-point   2 :   0.2000 0.0000 0.0000  plane waves:  167390
 k-point   3 :   0.4000 0.0000 0.0000  plane waves:  167572
 k-point   4 :   0.0000 0.2000-0.0000  plane waves:  167391
 k-point   5 :   0.2000 0.2000-0.0000  plane waves:  167380
 k-point   6 :   0.4000 0.2000-0.0000  plane waves:  167568
 k-point   7 :   0.0000 0.4000-0.0000  plane waves:  167359
 k-point   8 :   0.2000 0.4000-0.0000  plane waves:  167282
 k-point   9 :   0.4000 0.4000-0.0000  plane waves:  167536

 maximum and minimum number of plane-waves per node :     41942    41766

 maximum number of plane-waves:    167572
 maximum index in each direction: 
   IXMAX=    9   IYMAX=   25   IZMAX=  174
   IXMIN=  -10   IYMIN=  -25   IZMIN= -174


 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   593051. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     120637. kBytes
   fftplans  :      73215. kBytes
   grid      :     127132. kBytes
   one-center:         55. kBytes
   wavefun   :     242012. kBytes
 
     INWAV:  cpu time     11.6354: real time     11.7059
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 51   NGZ =349
  (NGX  = 80   NGY  =216   NGZ  =***)
  gives a total of 338181 points

 initial charge density was supplied:
 number of electron     240.0000003 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          964 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.127
 Maximum number of real-space cells 8x 4x 1
 Maximum number of reciprocal cells 1x 2x12

    FEWALD:  cpu time      0.0024: real time      0.0024


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




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


    POTLOK:  cpu time      1.1638: real time      1.1697
    SETDIJ:  cpu time      0.0128: real time      0.0130
     EDDAV:  cpu time    113.7911: real time    114.7639
 BZINTS: Fermi energy:   -4.642554;  240.000000 electrons
         Band energy:-0.296603E+04;  BLOECHL correction:   -0.000348
       DOS:  cpu time      0.0185: real time      0.0185
    CHARGE:  cpu time      4.1783: real time      4.2063
    MIXING:  cpu time      0.0376: real time      0.0378
    --------------------------------------------
      LOOP:  cpu time    119.2021: real time    120.2093

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) :-0.4730316E+03  (-0.3100925E-05)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0278173 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.858693     -1.923810 electrons x Angstroem
 Tr[quadrupol]     -2885.648051

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171488 eV
 added-field ion interaction         37.059911 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.71580E-01    rms(broyden)= 0.71579E-01
  rms(prec ) = 0.93319E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.79180815
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282116.51906808
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31606334
  PAW double counting   =     21597.69336712   -21647.46030731
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2966.03330716
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.03159110 eV

  energy without entropy =     -473.03159110  energy(sigma->0) =     -473.03159110


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




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


    POTLOK:  cpu time      1.1366: real time      1.1429
    SETDIJ:  cpu time      0.0131: real time      0.0131
     EDDAV:  cpu time    132.3133: real time    133.4736
 BZINTS: Fermi energy:   -4.456811;  240.000000 electrons
         Band energy:-0.296506E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0080: real time      0.0081
    CHARGE:  cpu time      4.1320: real time      4.1601
    MIXING:  cpu time      0.0361: real time      0.0363
    --------------------------------------------
      LOOP:  cpu time    137.6392: real time    138.8341

 eigenvalue-minimisations  :  3944
 total energy-change (2. order) :-0.9239299E+00  (-0.6326105E-02)
 number of electron     240.0000003 magnetization 
 augmentation part        6.8862553 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.883557     -1.979515 electrons x Angstroem
 Tr[quadrupol]     -2885.842470

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181563 eV
 added-field ion interaction         38.133004 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.99072E+00    rms(broyden)= 0.99072E+00
  rms(prec ) = 0.12717E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0566
  0.0566

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       131.85482665
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282119.60283837
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.45367523
  PAW double counting   =     21606.59629833   -21656.37380381
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2965.06353183
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.95552096 eV

  energy without entropy =     -473.95552096  energy(sigma->0) =     -473.95552096


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




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


    POTLOK:  cpu time      1.1404: real time      1.1466
    SETDIJ:  cpu time      0.0067: real time      0.0067
     EDDAV:  cpu time    127.6756: real time    128.7691
 BZINTS: Fermi energy:   -4.625718;  240.000000 electrons
         Band energy:-0.296559E+04;  BLOECHL correction:   -0.007432
       DOS:  cpu time      0.0166: real time      0.0167
    CHARGE:  cpu time      4.1546: real time      4.1834
    MIXING:  cpu time      0.0360: real time      0.0361
    --------------------------------------------
      LOOP:  cpu time    133.0299: real time    134.1587

 eigenvalue-minimisations  :  3776
 total energy-change (2. order) : 0.8095025E+00  (-0.3860286E-02)
 number of electron     240.0000003 magnetization 
 augmentation part        6.9603601 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.863027     -1.933520 electrons x Angstroem
 Tr[quadrupol]     -2885.704965

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.173224 eV
 added-field ion interaction         37.246966 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49504E+00    rms(broyden)= 0.49503E+00
  rms(prec ) = 0.59289E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0606
  0.0606  0.0606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.97712783
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282117.27699472
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.33347149
  PAW double counting   =     21599.43633565   -21649.20572429
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2965.59008721
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.14601842 eV

  energy without entropy =     -473.14601842  energy(sigma->0) =     -473.14601842


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




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


    POTLOK:  cpu time      1.1312: real time      1.1373
    SETDIJ:  cpu time      0.0077: real time      0.0077
     EDDAV:  cpu time    118.5946: real time    119.6191
 BZINTS: Fermi energy:   -4.644793;  240.000000 electrons
         Band energy:-0.296600E+04;  BLOECHL correction:   -0.002907
       DOS:  cpu time      0.0173: real time      0.0174
    CHARGE:  cpu time      4.1723: real time      4.2006
    MIXING:  cpu time      0.0372: real time      0.0374
    --------------------------------------------
      LOOP:  cpu time    123.9603: real time    125.0196

 eigenvalue-minimisations  :  3416
 total energy-change (2. order) : 0.1074989E+00  (-0.3188531E-01)
 number of electron     240.0000003 magnetization 
 augmentation part        6.9963636 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.860065     -1.926883 electrons x Angstroem
 Tr[quadrupol]     -2885.654543

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172037 eV
 added-field ion interaction         37.119117 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16693E+00    rms(broyden)= 0.16692E+00
  rms(prec ) = 0.20901E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1133
  0.1971  0.0714  0.0714

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.85046533
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282116.61880709
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31840410
  PAW double counting   =     21598.17218847   -21647.93997831
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2966.00064486
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.03851953 eV

  energy without entropy =     -473.03851953  energy(sigma->0) =     -473.03851953


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




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


    POTLOK:  cpu time      1.1348: real time      1.1409
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time    124.1995: real time    125.2276
 BZINTS: Fermi energy:   -4.641974;  240.000000 electrons
         Band energy:-0.296601E+04;  BLOECHL correction:   -0.001176
       DOS:  cpu time      0.0150: real time      0.0151
    CHARGE:  cpu time      4.1689: real time      4.1969
    MIXING:  cpu time      0.0367: real time      0.0369
    --------------------------------------------
      LOOP:  cpu time    129.5605: real time    130.6229

 eigenvalue-minimisations  :  3632
 total energy-change (2. order) : 0.6647204E-02  (-0.1175666E-02)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0227627 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.859295     -1.925159 electrons x Angstroem
 Tr[quadrupol]     -2885.650425

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171729 eV
 added-field ion interaction         37.085898 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.57221E-01    rms(broyden)= 0.57213E-01
  rms(prec ) = 0.71600E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1588
  0.3410  0.1440  0.0751  0.0751

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.81755458
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282116.57513720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31838864
  PAW double counting   =     21597.69709536   -21647.46443452
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2966.00519202
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.03187233 eV

  energy without entropy =     -473.03187233  energy(sigma->0) =     -473.03187233


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




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


    POTLOK:  cpu time      1.1353: real time      1.1415
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time    105.7357: real time    106.6360
 BZINTS: Fermi energy:   -4.645150;  240.000000 electrons
         Band energy:-0.296611E+04;  BLOECHL correction:   -0.001445
       DOS:  cpu time      0.0171: real time      0.0171
    CHARGE:  cpu time      4.1606: real time      4.1878
    MIXING:  cpu time      0.0418: real time      0.0420
    --------------------------------------------
      LOOP:  cpu time    111.0964: real time    112.0303

 eigenvalue-minimisations  :  2976
 total energy-change (2. order) : 0.9841629E-03  (-0.8946839E-04)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0195491 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.859400     -1.925395 electrons x Angstroem
 Tr[quadrupol]     -2885.648614

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171771 eV
 added-field ion interaction         37.090433 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31293E-01    rms(broyden)= 0.31293E-01
  rms(prec ) = 0.37748E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1501
  0.3454  0.1559  0.0744  0.0744  0.1004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.82204793
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282116.47384188
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31551021
  PAW double counting   =     21597.56508158   -21647.33171809
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2966.10782075
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.03088816 eV

  energy without entropy =     -473.03088816  energy(sigma->0) =     -473.03088816


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




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


    POTLOK:  cpu time      1.1351: real time      1.1417
    SETDIJ:  cpu time      0.0104: real time      0.0105
     EDDAV:  cpu time    117.5333: real time    118.5316
 BZINTS: Fermi energy:   -4.645683;  240.000000 electrons
         Band energy:-0.296625E+04;  BLOECHL correction:   -0.000752
       DOS:  cpu time      0.0182: real time      0.0183
    CHARGE:  cpu time      4.1319: real time      4.1709
    MIXING:  cpu time      0.0387: real time      0.0389
    --------------------------------------------
      LOOP:  cpu time    122.8676: real time    123.9119

 eigenvalue-minimisations  :  3336
 total energy-change (2. order) : 0.3483184E-03  (-0.2290161E-04)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0241496 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.859064     -1.924641 electrons x Angstroem
 Tr[quadrupol]     -2885.642708

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171636 eV
 added-field ion interaction         37.075911 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43555E-01    rms(broyden)= 0.43555E-01
  rms(prec ) = 0.58093E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2498
  0.4669  0.4669  0.0740  0.0740  0.1709  0.2458

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.80766053
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282116.31390558
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31076821
  PAW double counting   =     21597.21359111   -21646.97962700
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2966.24887995
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.03053984 eV

  energy without entropy =     -473.03053984  energy(sigma->0) =     -473.03053984


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




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


    POTLOK:  cpu time      1.1341: real time      1.1399
    SETDIJ:  cpu time      0.0074: real time      0.0075
     EDDAV:  cpu time    105.3685: real time    106.2700
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -4.646249;  240.044033 electrons
         Band energy:-0.296636E+04;  BLOECHL correction:   -0.001758
       DOS:  cpu time      0.0134: real time      0.0134
    CHARGE:  cpu time      4.1699: real time      4.1971
    MIXING:  cpu time      0.0400: real time      0.0402
    --------------------------------------------
      LOOP:  cpu time    110.7333: real time    111.6681

 eigenvalue-minimisations  :  2952
 total energy-change (2. order) :-0.5257704E-03  (-0.5821211E-05)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0089020 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.859499     -1.925616 electrons x Angstroem
 Tr[quadrupol]     -2885.646499

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171810 eV
 added-field ion interaction         37.094695 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44115E-01    rms(broyden)= 0.44114E-01
  rms(prec ) = 0.57373E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3156
  0.7519  0.7519  0.2739  0.1872  0.0745  0.0745  0.0951

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.82627010
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282116.43478423
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31572798
  PAW double counting   =     21597.47380574   -21647.24036099
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2966.15157704
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.03106561 eV

  energy without entropy =     -473.03106561  energy(sigma->0) =     -473.03106561


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




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


    POTLOK:  cpu time      1.1324: real time      1.1386
    SETDIJ:  cpu time      0.0079: real time      0.0080
     EDDAV:  cpu time    108.4759: real time    109.4060
 BZINTS: Fermi energy:   -4.647593;  240.000000 electrons
         Band energy:-0.296620E+04;  BLOECHL correction:   -0.001430
       DOS:  cpu time      0.0169: real time      0.0170
    CHARGE:  cpu time      4.1209: real time      4.1600
    MIXING:  cpu time      0.0396: real time      0.0398
    --------------------------------------------
      LOOP:  cpu time    113.7937: real time    114.7693

 eigenvalue-minimisations  :  3016
 total energy-change (2. order) : 0.3467483E-03  (-0.5119105E-05)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0183655 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.859396     -1.925385 electrons x Angstroem
 Tr[quadrupol]     -2885.643567

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171769 eV
 added-field ion interaction         37.090254 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14529E-01    rms(broyden)= 0.14528E-01
  rms(prec ) = 0.15571E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4325
  1.1708  1.1708  0.4560  0.2263  0.1913  0.0745  0.0745  0.0953

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.82187013
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282116.37663604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31510532
  PAW double counting   =     21597.40531863   -21647.17172375
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2966.20450598
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.03071887 eV

  energy without entropy =     -473.03071887  energy(sigma->0) =     -473.03071887


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




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


    POTLOK:  cpu time      1.1321: real time      1.1400
    SETDIJ:  cpu time      0.0064: real time      0.0065
     EDDAV:  cpu time    107.2900: real time    108.2218
 BZINTS: Fermi energy:   -4.645813;  240.000000 electrons
         Band energy:-0.296621E+04;  BLOECHL correction:   -0.001377
       DOS:  cpu time      0.0164: real time      0.0164
    CHARGE:  cpu time      4.1608: real time      4.1899
    MIXING:  cpu time      0.0403: real time      0.0406
    --------------------------------------------
      LOOP:  cpu time    112.6461: real time    113.6152

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) :-0.5975015E-04  (-0.4078483E-05)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0196785 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.859322     -1.925219 electrons x Angstroem
 Tr[quadrupol]     -2885.642277

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171740 eV
 added-field ion interaction         37.087057 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28542E-01    rms(broyden)= 0.28542E-01
  rms(prec ) = 0.35500E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4905
  1.9853  0.7266  0.6043  0.3764  0.3003  0.1792  0.0745  0.0745  0.0935

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.81870267
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282116.36489853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31517801
  PAW double counting   =     21597.45620445   -21647.22246220
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2966.21335585
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.03077862 eV

  energy without entropy =     -473.03077862  energy(sigma->0) =     -473.03077862


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




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


    POTLOK:  cpu time      1.1309: real time      1.1372
    SETDIJ:  cpu time      0.0072: real time      0.0072
     EDDAV:  cpu time     99.1664: real time     99.9824
 BZINTS: Fermi energy:   -4.647891;  240.000000 electrons
         Band energy:-0.296626E+04;  BLOECHL correction:   -0.001727
       DOS:  cpu time      0.0166: real time      0.0167
    CHARGE:  cpu time      4.1512: real time      4.1793
    MIXING:  cpu time      0.0422: real time      0.0424
    --------------------------------------------
      LOOP:  cpu time    104.5144: real time    105.3651

 eigenvalue-minimisations  :  2704
 total energy-change (2. order) :-0.2074509E-03  (-0.1935283E-05)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0077006 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.859430     -1.925461 electrons x Angstroem
 Tr[quadrupol]     -2885.640533

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171783 eV
 added-field ion interaction         37.091717 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52283E-01    rms(broyden)= 0.52282E-01
  rms(prec ) = 0.69409E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4779
  1.3949  1.3949  0.5100  0.5100  0.2742  0.2742  0.1781  0.0745  0.0745  0.0942

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.82332010
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282116.31984521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31485373
  PAW double counting   =     21597.43766516   -21647.20386843
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2966.26296425
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.03098607 eV

  energy without entropy =     -473.03098607  energy(sigma->0) =     -473.03098607


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




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


    POTLOK:  cpu time      1.1322: real time      1.1388
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     95.9559: real time     96.7651
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -4.647323;  240.053065 electrons
         Band energy:-0.296653E+04;  BLOECHL correction:   -0.001650
       DOS:  cpu time      0.0135: real time      0.0135
    CHARGE:  cpu time      4.1545: real time      4.1838
    MIXING:  cpu time      0.0429: real time      0.0431
    --------------------------------------------
      LOOP:  cpu time    101.3045: real time    102.1499

 eigenvalue-minimisations  :  2592
 total energy-change (2. order) : 0.6974510E-04  (-0.2645794E-05)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0184040 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.859357     -1.925297 electrons x Angstroem
 Tr[quadrupol]     -2885.639011

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171753 eV
 added-field ion interaction         37.088548 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11639E-01    rms(broyden)= 0.11638E-01
  rms(prec ) = 0.15202E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5736
  2.0171  1.4764  0.7417  0.7417  0.3975  0.2571  0.2571  0.1779  0.0745  0.0745
  0.0942

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.82017968
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282116.29524766
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31457082
  PAW double counting   =     21597.46229276   -21647.22839384
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2966.28417093
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.03091632 eV

  energy without entropy =     -473.03091632  energy(sigma->0) =     -473.03091632


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




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


    POTLOK:  cpu time      1.1336: real time      1.1397
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     95.2431: real time     96.0742
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -4.647769;  240.049898 electrons
         Band energy:-0.296656E+04;  BLOECHL correction:   -0.001626
       DOS:  cpu time      0.0130: real time      0.0130
    CHARGE:  cpu time      4.1608: real time      4.1930
    MIXING:  cpu time      0.0454: real time      0.0457
    --------------------------------------------
      LOOP:  cpu time    100.6015: real time    101.4712

 eigenvalue-minimisations  :  2576
 total energy-change (2. order) : 0.1397638E-04  (-0.1336830E-05)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0184557 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.859342     -1.925264 electrons x Angstroem
 Tr[quadrupol]     -2885.636563

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171748 eV
 added-field ion interaction         37.087911 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11210E-01    rms(broyden)= 0.11210E-01
  rms(prec ) = 0.14908E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6854
  2.9675  1.1501  1.1501  0.8067  0.8067  0.3951  0.2640  0.2640  0.1779  0.0745
  0.0745  0.0942

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.81954923
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282116.24795559
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31412920
  PAW double counting   =     21597.46118931   -21647.22719937
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2966.33046796
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.03090235 eV

  energy without entropy =     -473.03090235  energy(sigma->0) =     -473.03090235


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




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


    POTLOK:  cpu time      1.1302: real time      1.1369
    SETDIJ:  cpu time      0.0080: real time      0.0081
     EDDAV:  cpu time     99.9484: real time    100.7983
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -4.648090;  240.038411 electrons
         Band energy:-0.296655E+04;  BLOECHL correction:   -0.001682
       DOS:  cpu time      0.0134: real time      0.0134
    CHARGE:  cpu time      4.1570: real time      4.1893
    MIXING:  cpu time      0.0453: real time      0.0456
    --------------------------------------------
      LOOP:  cpu time    105.3024: real time    106.1916

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.2486008E-04  (-0.8674869E-06)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0178473 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.859391     -1.925374 electrons x Angstroem
 Tr[quadrupol]     -2885.634560

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171767 eV
 added-field ion interaction         37.090035 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.70882E-02    rms(broyden)= 0.70881E-02
  rms(prec ) = 0.93611E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7838
  2.7633  2.7633  1.0168  1.0168  0.6446  0.6446  0.3907  0.2639  0.2639  0.1780
  0.0745  0.0745  0.0942

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.82165338
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282116.21352176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31411013
  PAW double counting   =     21597.48838449   -21647.25436414
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2966.36704215
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.03092721 eV

  energy without entropy =     -473.03092721  energy(sigma->0) =     -473.03092721


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




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


    POTLOK:  cpu time      1.1277: real time      1.1343
    SETDIJ:  cpu time      0.0081: real time      0.0081
     EDDAV:  cpu time     97.5667: real time     98.8307
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -4.648439;  240.032488 electrons
         Band energy:-0.296656E+04;  BLOECHL correction:   -0.001705
       DOS:  cpu time      0.0130: real time      0.0131
    CHARGE:  cpu time      4.1637: real time      4.1916
    MIXING:  cpu time      0.0464: real time      0.0467
    --------------------------------------------
      LOOP:  cpu time    102.9256: real time    104.2244

 eigenvalue-minimisations  :  2672
 total energy-change (2. order) :-0.1379509E-04  (-0.6108681E-06)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0175716 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.859414     -1.925424 electrons x Angstroem
 Tr[quadrupol]     -2885.632007

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171776 eV
 added-field ion interaction         37.091005 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54813E-02    rms(broyden)= 0.54812E-02
  rms(prec ) = 0.70162E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8069
  2.9379  2.9379  1.0869  1.0869  0.6640  0.6640  0.5795  0.3908  0.2640  0.2640
  0.1780  0.0745  0.0745  0.0942

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.82261464
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282116.16900551
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31384103
  PAW double counting   =     21597.49207201   -21647.25802489
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2966.41229112
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.03094100 eV

  energy without entropy =     -473.03094100  energy(sigma->0) =     -473.03094100


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




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


    POTLOK:  cpu time      1.1271: real time      1.1332
    SETDIJ:  cpu time      0.0065: real time      0.0066
     EDDAV:  cpu time     87.0723: real time     87.7994
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -4.648589;  239.950985 electrons
         Band energy:-0.296621E+04;  BLOECHL correction:   -0.001593
       DOS:  cpu time      0.0134: real time      0.0135
    CHARGE:  cpu time      4.1577: real time      4.1860
    MIXING:  cpu time      0.0511: real time      0.0513
    --------------------------------------------
      LOOP:  cpu time     92.4281: real time     93.1900

 eigenvalue-minimisations  :  2288
 total energy-change (2. order) : 0.1199649E-03  (-0.1552918E-06)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0171961 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.859437     -1.925476 electrons x Angstroem
 Tr[quadrupol]     -2885.630205

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171785 eV
 added-field ion interaction         37.092002 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44195E-02    rms(broyden)= 0.44194E-02
  rms(prec ) = 0.55643E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8310
  2.9898  2.9898  1.2447  1.2447  0.7767  0.7767  0.5515  0.5515  0.3906  0.2640
  0.2640  0.1780  0.0745  0.0745  0.0942

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.82360250
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282116.14150314
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31379979
  PAW double counting   =     21597.50455183   -21647.27051043
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2966.44061442
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.03082104 eV

  energy without entropy =     -473.03082104  energy(sigma->0) =     -473.03082104


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




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


    POTLOK:  cpu time      1.1272: real time      1.1342
    SETDIJ:  cpu time      0.0085: real time      0.0086
     EDDAV:  cpu time     86.3175: real time     87.0349
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -4.648771;  240.026312 electrons
         Band energy:-0.296658E+04;  BLOECHL correction:   -0.001716
       DOS:  cpu time      0.0127: real time      0.0128
    CHARGE:  cpu time      4.1567: real time      4.1871
    MIXING:  cpu time      0.0511: real time      0.0513
    --------------------------------------------
      LOOP:  cpu time     91.6737: real time     92.4289

 eigenvalue-minimisations  :  2184
 total energy-change (2. order) :-0.1267490E-03  (-0.9676240E-07)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0173687 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.859427     -1.925454 electrons x Angstroem
 Tr[quadrupol]     -2885.629236

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171781 eV
 added-field ion interaction         37.091570 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44966E-02    rms(broyden)= 0.44966E-02
  rms(prec ) = 0.54219E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8303
  3.4759  1.8866  1.8866  1.1365  0.8567  0.8567  0.7644  0.7644  0.3913  0.2640
  0.2640  0.1780  0.0745  0.0745  0.0942  0.3165

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.82317433
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282116.12604531
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31369696
  PAW double counting   =     21597.49277272   -21647.25872241
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2966.45567690
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.03094779 eV

  energy without entropy =     -473.03094779  energy(sigma->0) =     -473.03094779


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




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


    POTLOK:  cpu time      1.1248: real time      1.1310
    SETDIJ:  cpu time      0.0086: real time      0.0086
     EDDAV:  cpu time     81.8886: real time     82.6022
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -4.648821;  240.024690 electrons
         Band energy:-0.296659E+04;  BLOECHL correction:   -0.001715
       DOS:  cpu time      0.0134: real time      0.0135
    CHARGE:  cpu time      4.1553: real time      4.1901
    MIXING:  cpu time      0.0524: real time      0.0528
    --------------------------------------------
      LOOP:  cpu time     87.2430: real time     87.9982

 eigenvalue-minimisations  :  2072
 total energy-change (2. order) :-0.3553059E-04  (-0.1430570E-06)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0083719 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.859454     -1.925516 electrons x Angstroem
 Tr[quadrupol]     -2885.627597

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171793 eV
 added-field ion interaction         37.092773 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46835E-01    rms(broyden)= 0.46834E-01
  rms(prec ) = 0.62014E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7948
  3.5373  2.0173  2.0173  1.0362  1.0362  0.7669  0.7669  0.6340  0.3917  0.2640
  0.2640  0.1780  0.0745  0.0745  0.0942  0.3194  0.0400

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.82436591
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282116.10360452
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31375315
  PAW double counting   =     21597.51149501   -21647.27745166
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2966.47939405
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.03098332 eV

  energy without entropy =     -473.03098332  energy(sigma->0) =     -473.03098332


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




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


    POTLOK:  cpu time      1.1246: real time      1.1325
    SETDIJ:  cpu time      0.0069: real time      0.0070
     EDDAV:  cpu time     84.3494: real time     85.0489
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -4.648423;  239.962553 electrons
         Band energy:-0.296627E+04;  BLOECHL correction:   -0.001572
       DOS:  cpu time      0.0127: real time      0.0127
    CHARGE:  cpu time      4.1722: real time      4.2012
    MIXING:  cpu time      0.0549: real time      0.0552
    --------------------------------------------
      LOOP:  cpu time     89.7206: real time     90.4575

 eigenvalue-minimisations  :  2168
 total energy-change (2. order) : 0.1802948E-03  (-0.4394886E-06)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0175934 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.859416     -1.925429 electrons x Angstroem
 Tr[quadrupol]     -2885.629528

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171777 eV
 added-field ion interaction         37.091098 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.75094E-02    rms(broyden)= 0.75078E-02
  rms(prec ) = 0.96388E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7710
  3.5228  1.8372  1.8372  1.0310  1.0310  0.7955  0.7955  0.7167  0.3919  0.3572
  0.2639  0.2639  0.1780  0.0745  0.0745  0.0942  0.3063  0.3063

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.82270688
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282116.13578814
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31382925
  PAW double counting   =     21597.50456520   -21647.27052935
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2966.44543969
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.03080302 eV

  energy without entropy =     -473.03080302  energy(sigma->0) =     -473.03080302


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




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


    POTLOK:  cpu time      1.1249: real time      1.1338
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     83.0938: real time     83.8406
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -4.648720;  240.039637 electrons
         Band energy:-0.296668E+04;  BLOECHL correction:   -0.001717
       DOS:  cpu time      0.0134: real time      0.0134
    CHARGE:  cpu time      4.1555: real time      4.1832
    MIXING:  cpu time      0.0569: real time      0.0577
    --------------------------------------------
      LOOP:  cpu time     88.4500: real time     89.2343

 eigenvalue-minimisations  :  2136
 total energy-change (2. order) :-0.1452066E-03  (-0.2535002E-06)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0176441 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.859428     -1.925456 electrons x Angstroem
 Tr[quadrupol]     -2885.626658

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171782 eV
 added-field ion interaction         37.091610 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.59121E-02    rms(broyden)= 0.59120E-02
  rms(prec ) = 0.78398E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8465
  4.1115  1.7323  1.7323  1.5584  1.0237  1.0237  0.7738  0.7738  0.6643  0.4563
  0.4563  0.4378  0.3902  0.2639  0.2639  0.1780  0.0745  0.0745  0.0942

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.82321320
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282116.08999481
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31367454
  PAW double counting   =     21597.51467796   -21647.28061340
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2966.49175856
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.03094823 eV

  energy without entropy =     -473.03094823  energy(sigma->0) =     -473.03094823


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




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


    POTLOK:  cpu time      1.1247: real time      1.1308
    SETDIJ:  cpu time      0.0072: real time      0.0072
     EDDAV:  cpu time     83.4821: real time     84.1991
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -4.648915;  240.035118 electrons
         Band energy:-0.296668E+04;  BLOECHL correction:   -0.001723
       DOS:  cpu time      0.0134: real time      0.0136
    CHARGE:  cpu time      4.1559: real time      4.1875
    MIXING:  cpu time      0.0599: real time      0.0604
    --------------------------------------------
      LOOP:  cpu time     88.8432: real time     89.5987

 eigenvalue-minimisations  :  2096
 total energy-change (2. order) :-0.3681213E-05  (-0.5066713E-07)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0175129 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.859433     -1.925468 electrons x Angstroem
 Tr[quadrupol]     -2885.625046

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171784 eV
 added-field ion interaction         37.091850 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49752E-02    rms(broyden)= 0.49751E-02
  rms(prec ) = 0.65149E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9296
  4.6450  2.4988  1.6964  1.6964  1.1840  1.1840  0.8422  0.8422  0.6894  0.6894
  0.4367  0.4367  0.4114  0.3901  0.2639  0.2639  0.1780  0.0745  0.0745  0.0942

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.82345152
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282116.06483643
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31359697
  PAW double counting   =     21597.51010655   -21647.27603562
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2966.51708774
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.03095191 eV

  energy without entropy =     -473.03095191  energy(sigma->0) =     -473.03095191


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




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


    POTLOK:  cpu time      1.1212: real time      1.1304
    SETDIJ:  cpu time      0.0072: real time      0.0073
     EDDAV:  cpu time     80.9887: real time     81.6934
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -4.649061;  240.031024 electrons
         Band energy:-0.296670E+04;  BLOECHL correction:   -0.001721
       DOS:  cpu time      0.0120: real time      0.0121
    CHARGE:  cpu time      4.1482: real time      4.1766
    MIXING:  cpu time      0.0627: real time      0.0631
    --------------------------------------------
      LOOP:  cpu time     86.3400: real time     87.0828

 eigenvalue-minimisations  :  2016
 total energy-change (2. order) :-0.2653418E-04  (-0.8902447E-07)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0085550 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.859451     -1.925509 electrons x Angstroem
 Tr[quadrupol]     -2885.622662

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171791 eV
 added-field ion interaction         37.092634 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45494E-01    rms(broyden)= 0.45493E-01
  rms(prec ) = 0.60180E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9387
  4.9874  2.1320  1.8918  1.8918  1.2816  1.2816  0.8677  0.8677  0.7423  0.7423
  0.4362  0.4362  0.0745  0.0745  0.0942  0.1780  0.2639  0.2639  0.3901  0.4074
  0.4074

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.82422835
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282116.03088177
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31362176
  PAW double counting   =     21597.51311793   -21647.27905836
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2966.55185920
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.03097844 eV

  energy without entropy =     -473.03097844  energy(sigma->0) =     -473.03097844


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




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


    POTLOK:  cpu time      1.1235: real time      1.1297
    SETDIJ:  cpu time      0.0093: real time      0.0093
     EDDAV:  cpu time     83.1274: real time     83.8637
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -4.648814;  239.965752 electrons
         Band energy:-0.296638E+04;  BLOECHL correction:   -0.001577
       DOS:  cpu time      0.0131: real time      0.0131
    CHARGE:  cpu time      4.1396: real time      4.1811
    MIXING:  cpu time      0.0655: real time      0.0659
    --------------------------------------------
      LOOP:  cpu time     88.4784: real time     89.2628

 eigenvalue-minimisations  :  2120
 total energy-change (2. order) : 0.1693304E-03  (-0.2311356E-06)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0176303 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.859416     -1.925430 electrons x Angstroem
 Tr[quadrupol]     -2885.623016

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171777 eV
 added-field ion interaction         37.091124 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.79976E-02    rms(broyden)= 0.79962E-02
  rms(prec ) = 0.10243E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0029
  5.4067  2.6369  2.6369  1.2857  1.2857  1.2834  1.2834  0.8751  0.8751  0.7396
  0.7396  0.4381  0.4381  0.0745  0.0745  0.0942  0.1780  0.2639  0.2639  0.3898
  0.4000  0.4000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.82273248
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282116.03835036
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31363274
  PAW double counting   =     21597.50878660   -21647.27472442
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2966.54273898
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.03080911 eV

  energy without entropy =     -473.03080911  energy(sigma->0) =     -473.03080911


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




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


    POTLOK:  cpu time      1.1197: real time      1.1267
    SETDIJ:  cpu time      0.0073: real time      0.0073
     EDDAV:  cpu time     81.2258: real time     81.8962
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -4.649289;  239.953499 electrons
         Band energy:-0.296639E+04;  BLOECHL correction:   -0.001595
       DOS:  cpu time      0.0134: real time      0.0134
    CHARGE:  cpu time      4.1559: real time      4.1867
    MIXING:  cpu time      0.0670: real time      0.0674
    --------------------------------------------
      LOOP:  cpu time     86.5891: real time     87.2978

 eigenvalue-minimisations  :  2088
 total energy-change (2. order) :-0.1387810E-04  (-0.2007796E-06)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0098920 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.859432     -1.925467 electrons x Angstroem
 Tr[quadrupol]     -2885.618866

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171784 eV
 added-field ion interaction         37.091822 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37126E-01    rms(broyden)= 0.37126E-01
  rms(prec ) = 0.48968E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9673
  5.4451  2.6348  2.6348  1.2943  1.2943  1.2775  1.2775  0.8878  0.8878  0.7275
  0.7275  0.4387  0.4387  0.3899  0.4052  0.4052  0.2639  0.2639  0.1780  0.0745
  0.0745  0.0942  0.1315

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.82342379
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282115.97483407
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31348895
  PAW double counting   =     21597.51043333   -21647.27636192
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2966.60682591
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.03082299 eV

  energy without entropy =     -473.03082299  energy(sigma->0) =     -473.03082299


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




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


    POTLOK:  cpu time      1.1214: real time      1.1279
    SETDIJ:  cpu time      0.0076: real time      0.0076
     EDDAV:  cpu time     80.0600: real time     80.7100
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -4.649226;  239.963484 electrons
         Band energy:-0.296645E+04;  BLOECHL correction:   -0.001559
       DOS:  cpu time      0.0127: real time      0.0127
    CHARGE:  cpu time      4.1646: real time      4.1930
    MIXING:  cpu time      0.0710: real time      0.0715
    --------------------------------------------
      LOOP:  cpu time     85.4373: real time     86.1226

 eigenvalue-minimisations  :  2032
 total energy-change (2. order) : 0.2491542E-04  (-0.9457533E-07)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0177185 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.859392     -1.925377 electrons x Angstroem
 Tr[quadrupol]     -2885.617786

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171768 eV
 added-field ion interaction         37.090094 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.79555E-02    rms(broyden)= 0.79544E-02
  rms(prec ) = 0.10344E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0042
  5.3246  2.8983  2.8983  1.4930  1.4930  1.1794  1.1794  0.8780  0.8780  0.7543
  0.7543  0.6871  0.6871  0.4414  0.4414  0.0745  0.0745  0.0942  0.1780  0.2639
  0.2639  0.3964  0.3964  0.3713

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.82171127
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282115.95910581
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31338469
  PAW double counting   =     21597.50241332   -21647.26832763
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2966.62072675
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.03079808 eV

  energy without entropy =     -473.03079808  energy(sigma->0) =     -473.03079808


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




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


    POTLOK:  cpu time      1.1211: real time      1.1280
    SETDIJ:  cpu time      0.0066: real time      0.0066
     EDDAV:  cpu time     81.5997: real time     82.2847
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -4.649565;  240.031801 electrons
         Band energy:-0.296681E+04;  BLOECHL correction:   -0.001712
       DOS:  cpu time      0.0134: real time      0.0134
    CHARGE:  cpu time      4.1446: real time      4.1794
    MIXING:  cpu time      0.0730: real time      0.0740
    --------------------------------------------
      LOOP:  cpu time     86.9584: real time     87.6861

 eigenvalue-minimisations  :  2072
 total energy-change (2. order) :-0.1478695E-03  (-0.1022147E-06)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0175612 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.859403     -1.925401 electrons x Angstroem
 Tr[quadrupol]     -2885.615029

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171772 eV
 added-field ion interaction         37.090561 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50704E-02    rms(broyden)= 0.50702E-02
  rms(prec ) = 0.65494E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0584
  7.5302  2.3454  2.1434  2.1434  1.5385  1.0627  1.0627  1.0410  1.0410  0.7403
  0.7403  0.7190  0.7190  0.6147  0.4418  0.4418  0.0745  0.0745  0.0942  0.1780
  0.2639  0.2639  0.3888  0.3988  0.3988

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.82217407
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282115.91776871
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31332824
  PAW double counting   =     21597.50493865   -21647.27086182
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2966.66260921
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.03094595 eV

  energy without entropy =     -473.03094595  energy(sigma->0) =     -473.03094595


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




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


    POTLOK:  cpu time      1.1182: real time      1.1260
    SETDIJ:  cpu time      0.0108: real time      0.0108
     EDDAV:  cpu time     87.0763: real time     87.8217
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -4.649583;  240.032518 electrons
         Band energy:-0.296683E+04;  BLOECHL correction:   -0.001723
       DOS:  cpu time      0.0131: real time      0.0131
    CHARGE:  cpu time      4.1581: real time      4.1877
    MIXING:  cpu time      0.0782: real time      0.0786
    --------------------------------------------
      LOOP:  cpu time     92.4547: real time     93.2379

 eigenvalue-minimisations  :  2240
 total energy-change (2. order) :-0.6494625E-05  (-0.2299292E-07)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0174981 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.859411     -1.925419 electrons x Angstroem
 Tr[quadrupol]     -2885.613824

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171775 eV
 added-field ion interaction         37.090904 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47430E-02    rms(broyden)= 0.47430E-02
  rms(prec ) = 0.61334E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0917
  8.3179  2.3524  2.3524  1.8124  1.8124  1.0955  1.0955  1.0374  1.0374  0.8682
  0.8682  0.7068  0.7068  0.6604  0.6604  0.4410  0.4410  0.0745  0.0745  0.0942
  0.1780  0.2639  0.2639  0.3934  0.3934  0.3830

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.82251442
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282115.90123356
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31337337
  PAW double counting   =     21597.51151519   -21647.27745244
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2966.67952225
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.03095244 eV

  energy without entropy =     -473.03095244  energy(sigma->0) =     -473.03095244


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




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


    POTLOK:  cpu time      1.1194: real time      1.1263
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time     81.6011: real time     82.2678
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -4.649629;  239.950676 electrons
         Band energy:-0.296647E+04;  BLOECHL correction:   -0.001593
       DOS:  cpu time      0.0134: real time      0.0135
    CHARGE:  cpu time      4.1506: real time      4.1782
    MIXING:  cpu time      0.0794: real time      0.0799
    --------------------------------------------
      LOOP:  cpu time     86.9749: real time     87.6768

 eigenvalue-minimisations  :  2080
 total energy-change (2. order) : 0.1189400E-03  (-0.1816383E-07)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0089794 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.859423     -1.925446 electrons x Angstroem
 Tr[quadrupol]     -2885.612065

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171780 eV
 added-field ion interaction         37.091416 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42352E-01    rms(broyden)= 0.42352E-01
  rms(prec ) = 0.55944E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1424
  9.2429  3.0166  1.9536  1.9536  1.8813  1.2929  1.2929  0.9375  0.9375  0.8994
  0.8994  0.7610  0.7610  0.7044  0.7044  0.6036  0.4408  0.4408  0.0745  0.0745
  0.0942  0.1780  0.2639  0.2639  0.3940  0.3940  0.3842

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.82302138
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282115.87744335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31347015
  PAW double counting   =     21597.52081562   -21647.28677012
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2966.70378002
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.03083350 eV

  energy without entropy =     -473.03083350  energy(sigma->0) =     -473.03083350


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




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


    POTLOK:  cpu time      1.1227: real time      1.1293
    SETDIJ:  cpu time      0.0079: real time      0.0079
     EDDAV:  cpu time     81.9975: real time     82.6541
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -4.649523;  240.042188 electrons
         Band energy:-0.296691E+04;  BLOECHL correction:   -0.001699
       DOS:  cpu time      0.0134: real time      0.0134
    CHARGE:  cpu time      4.1621: real time      4.1894
    MIXING:  cpu time      0.0828: real time      0.0837
    --------------------------------------------
      LOOP:  cpu time     87.3864: real time     88.0778

 eigenvalue-minimisations  :  2088
 total energy-change (2. order) :-0.1027720E-03  (-0.1562538E-06)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0178606 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.859380     -1.925350 electrons x Angstroem
 Tr[quadrupol]     -2885.611579

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171763 eV
 added-field ion interaction         37.089568 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.70623E-02    rms(broyden)= 0.70608E-02
  rms(prec ) = 0.94423E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1249
  9.1929  2.7872  2.7872  1.8006  1.8006  1.2002  1.2002  0.9670  0.9670  0.9303
  0.8138  0.8138  0.7147  0.7147  0.6181  0.6181  0.4406  0.4406  0.5658  0.0745
  0.0745  0.0942  0.1780  0.2639  0.2639  0.3867  0.3937  0.3937

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.82119086
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282115.87038575
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31336738
  PAW double counting   =     21597.51248329   -21647.27842049
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2966.70902440
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.03093627 eV

  energy without entropy =     -473.03093627  energy(sigma->0) =     -473.03093627


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




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


    POTLOK:  cpu time      1.1180: real time      1.1238
    SETDIJ:  cpu time      0.0077: real time      0.0078
     EDDAV:  cpu time     80.7853: real time     81.4703
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -4.649791;  239.951688 electrons
         Band energy:-0.296653E+04;  BLOECHL correction:   -0.001593
       DOS:  cpu time      0.0127: real time      0.0128
    CHARGE:  cpu time      4.1540: real time      4.1822
    MIXING:  cpu time      0.0841: real time      0.0908
    --------------------------------------------
      LOOP:  cpu time     86.1619: real time     86.8877

 eigenvalue-minimisations  :  2040
 total energy-change (2. order) : 0.1153981E-03  (-0.9950224E-07)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0172629 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.859403     -1.925400 electrons x Angstroem
 Tr[quadrupol]     -2885.608765

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171772 eV
 added-field ion interaction         37.090532 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43517E-02    rms(broyden)= 0.43516E-02
  rms(prec ) = 0.56407E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1387
  9.0091  3.6319  2.2431  2.2431  1.8735  1.1618  1.1618  0.9832  0.9832  1.0186
  0.7935  0.7935  0.6914  0.6914  0.7555  0.7555  0.7205  0.4407  0.4407  0.0745
  0.0745  0.0942  0.1780  0.2639  0.2639  0.5073  0.3942  0.3942  0.3860

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.82214584
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282115.82974903
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31340198
  PAW double counting   =     21597.52038600   -21647.28634107
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2966.75051742
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.03082087 eV

  energy without entropy =     -473.03082087  energy(sigma->0) =     -473.03082087


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




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


    POTLOK:  cpu time      1.1152: real time      1.1251
    SETDIJ:  cpu time      0.0089: real time      0.0090
     EDDAV:  cpu time     86.3208: real time     87.0295
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -4.649828;  239.953063 electrons
         Band energy:-0.296655E+04;  BLOECHL correction:   -0.001590
       DOS:  cpu time      0.0131: real time      0.0131
    CHARGE:  cpu time      4.1624: real time      4.1911
    MIXING:  cpu time      0.0910: real time      0.0915
    --------------------------------------------
      LOOP:  cpu time     91.7115: real time     92.4592

 eigenvalue-minimisations  :  2224
 total energy-change (2. order) : 0.1265958E-05  (-0.1115487E-07)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0173027 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.859398     -1.925390 electrons x Angstroem
 Tr[quadrupol]     -2885.607324

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171770 eV
 added-field ion interaction         37.090352 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46132E-02    rms(broyden)= 0.46132E-02
  rms(prec ) = 0.60217E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1308
  8.9749  4.0099  2.2955  2.2955  1.9822  1.1053  1.1053  1.0488  1.0488  0.8864
  0.8663  0.8663  0.6094  0.6094  0.7067  0.7067  0.6369  0.5834  0.5834  0.4409
  0.4409  0.0745  0.0745  0.0942  0.1780  0.2639  0.2639  0.3942  0.3942  0.3849

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.82196772
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282115.80959362
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31340293
  PAW double counting   =     21597.52378319   -21647.28973895
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2966.77049370
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.03081961 eV

  energy without entropy =     -473.03081961  energy(sigma->0) =     -473.03081961


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




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


    POTLOK:  cpu time      1.1165: real time      1.1225
    SETDIJ:  cpu time      0.0083: real time      0.0083
     EDDAV:  cpu time     81.7251: real time     82.4341
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -4.649899;  240.032438 electrons
         Band energy:-0.296694E+04;  BLOECHL correction:   -0.001728
       DOS:  cpu time      0.0131: real time      0.0132
    CHARGE:  cpu time      4.1506: real time      4.1796
    MIXING:  cpu time      0.0945: real time      0.0950
    --------------------------------------------
      LOOP:  cpu time     87.1081: real time     87.8527

 eigenvalue-minimisations  :  2096
 total energy-change (2. order) :-0.1372083E-03  (-0.8160868E-08)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0174304 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.859397     -1.925388 electrons x Angstroem
 Tr[quadrupol]     -2885.605681

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171770 eV
 added-field ion interaction         37.090306 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43587E-02    rms(broyden)= 0.43587E-02
  rms(prec ) = 0.56315E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1208
  9.1149  4.0082  2.2606  2.2606  1.9829  1.1021  1.1021  1.0999  1.0999  0.9130
  0.9130  0.6023  0.6023  0.8121  0.7477  0.7477  0.7209  0.5505  0.5505  0.4410
  0.4410  0.0745  0.0745  0.0942  0.1780  0.2639  0.2639  0.5495  0.3857  0.3939
  0.3939

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.82192133
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282115.78659722
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31342409
  PAW double counting   =     21597.52885349   -21647.29481039
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2966.79360095
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.03095682 eV

  energy without entropy =     -473.03095682  energy(sigma->0) =     -473.03095682


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




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


    POTLOK:  cpu time      1.1165: real time      1.1226
    SETDIJ:  cpu time      0.0080: real time      0.0081
     EDDAV:  cpu time     82.0161: real time     82.6762
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -4.649937;  239.950577 electrons
         Band energy:-0.296658E+04;  BLOECHL correction:   -0.001588
       DOS:  cpu time      0.0133: real time      0.0134
    CHARGE:  cpu time      4.1621: real time      4.1901
    MIXING:  cpu time      0.0981: real time      0.0986
    --------------------------------------------
      LOOP:  cpu time     87.4142: real time     88.1091

 eigenvalue-minimisations  :  2104
 total energy-change (2. order) : 0.1208897E-03  (-0.7658863E-08)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0089716 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.859404     -1.925404 electrons x Angstroem
 Tr[quadrupol]     -2885.604331

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171773 eV
 added-field ion interaction         37.090612 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42468E-01    rms(broyden)= 0.42468E-01
  rms(prec ) = 0.56064E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1222
  9.2608  4.1511  2.3085  2.3085  1.8883  1.0852  1.0852  1.1071  1.1071  0.9538
  0.9538  0.6316  0.6316  0.7765  0.7765  0.7509  0.7509  0.6718  0.6718  0.4409
  0.4409  0.0745  0.0745  0.0942  0.1780  0.2639  0.2639  0.5184  0.5184  0.3855
  0.3939  0.3939

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.82222517
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282115.76823355
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31347790
  PAW double counting   =     21597.53580988   -21647.30176976
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2966.81219841
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.03083593 eV

  energy without entropy =     -473.03083593  energy(sigma->0) =     -473.03083593


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




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


    POTLOK:  cpu time      1.1170: real time      1.1227
    SETDIJ:  cpu time      0.0089: real time      0.0089
     EDDAV:  cpu time     83.9541: real time     84.6470
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -4.649801;  239.959983 electrons
         Band energy:-0.296661E+04;  BLOECHL correction:   -0.001571
       DOS:  cpu time      0.0134: real time      0.0134
    CHARGE:  cpu time      4.1618: real time      4.1896
    MIXING:  cpu time      0.1011: real time      0.1016
    --------------------------------------------
      LOOP:  cpu time     89.3563: real time     90.0832

 eigenvalue-minimisations  :  2072
 total energy-change (2. order) : 0.3090721E-04  (-0.1643663E-06)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0175814 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.859372     -1.925330 electrons x Angstroem
 Tr[quadrupol]     -2885.605279

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171759 eV
 added-field ion interaction         37.089193 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68320E-02    rms(broyden)= 0.68306E-02
  rms(prec ) = 0.88905E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1683
  9.3788  4.4168  2.4219  2.4219  1.7473  1.7473  1.1097  1.1097  1.2871  1.2871
  0.6844  0.6844  0.8866  0.8866  0.8529  0.8529  0.7114  0.7114  0.7076  0.7076
  0.4409  0.4409  0.5710  0.0745  0.0745  0.0942  0.1780  0.2639  0.2639  0.3943
  0.3943  0.3819  0.3693

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.82081948
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282115.78127429
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31338356
  PAW double counting   =     21597.52283211   -21647.28877836
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2966.79764036
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.03080502 eV

  energy without entropy =     -473.03080502  energy(sigma->0) =     -473.03080502


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




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


    POTLOK:  cpu time      1.1159: real time      1.1221
    SETDIJ:  cpu time      0.0084: real time      0.0085
     EDDAV:  cpu time     80.8171: real time     81.4970
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -4.650086;  240.032284 electrons
         Band energy:-0.296700E+04;  BLOECHL correction:   -0.001723
       DOS:  cpu time      0.0135: real time      0.0135
    CHARGE:  cpu time      4.1650: real time      4.1929
    MIXING:  cpu time      0.1061: real time      0.1067
    --------------------------------------------
      LOOP:  cpu time     86.2259: real time     86.9405

 eigenvalue-minimisations  :  2040
 total energy-change (2. order) :-0.1486095E-03  (-0.9341217E-07)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0174996 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.859379     -1.925346 electrons x Angstroem
 Tr[quadrupol]     -2885.601445

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171762 eV
 added-field ion interaction         37.089497 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47566E-02    rms(broyden)= 0.47564E-02
  rms(prec ) = 0.61367E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1972
  9.9725  3.7780  3.7780  2.2357  2.2357  1.5972  1.5972  1.0693  1.0693  1.0736
  0.9577  0.9577  0.6792  0.6792  0.8814  0.8814  0.7015  0.7015  0.6215  0.6215
  0.6250  0.6250  0.4409  0.4409  0.0745  0.0745  0.0942  0.1780  0.2639  0.2639
  0.3939  0.3939  0.3841  0.3632

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.82112071
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282115.72598907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31337185
  PAW double counting   =     21597.53033154   -21647.29628360
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2966.85335788
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.03095363 eV

  energy without entropy =     -473.03095363  energy(sigma->0) =     -473.03095363


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




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


    POTLOK:  cpu time      1.1145: real time      1.1211
    SETDIJ:  cpu time      0.0091: real time      0.0092
     EDDAV:  cpu time     85.8266: real time     86.5852
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -4.650099;  240.033178 electrons
         Band energy:-0.296703E+04;  BLOECHL correction:   -0.001729
       DOS:  cpu time      0.0134: real time      0.0135
    CHARGE:  cpu time      4.1516: real time      4.1800
    MIXING:  cpu time      0.1094: real time      0.1100
    --------------------------------------------
      LOOP:  cpu time     91.2248: real time     92.0189

 eigenvalue-minimisations  :  2224
 total energy-change (2. order) :-0.3953217E-05  (-0.1318412E-07)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0174574 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.859380     -1.925350 electrons x Angstroem
 Tr[quadrupol]     -2885.599981

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171763 eV
 added-field ion interaction         37.089574 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45175E-02    rms(broyden)= 0.45175E-02
  rms(prec ) = 0.58648E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2105
 10.0910  3.9960  3.9960  2.2630  2.2630  1.5966  1.5966  1.0747  1.0747  1.2075
  1.0467  1.0467  0.6780  0.6780  0.8665  0.8665  0.6681  0.6681  0.7136  0.7136
  0.6537  0.6537  0.4409  0.4409  0.5682  0.0745  0.0745  0.0942  0.1780  0.2639
  0.2639  0.3922  0.3922  0.3856  0.3856

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.82119664
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282115.70634941
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31342115
  PAW double counting   =     21597.53573831   -21647.30169724
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2966.87311986
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.03095758 eV

  energy without entropy =     -473.03095758  energy(sigma->0) =     -473.03095758


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




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


    POTLOK:  cpu time      1.1136: real time      1.1194
    SETDIJ:  cpu time      0.0078: real time      0.0079
     EDDAV:  cpu time     81.5849: real time     82.2596
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -4.650165;  239.950399 electrons
         Band energy:-0.296667E+04;  BLOECHL correction:   -0.001587
       DOS:  cpu time      0.0128: real time      0.0128
    CHARGE:  cpu time      4.1549: real time      4.1838
    MIXING:  cpu time      0.1131: real time      0.1142
    --------------------------------------------
      LOOP:  cpu time     86.9871: real time     87.6978

 eigenvalue-minimisations  :  2088
 total energy-change (2. order) : 0.1173538E-03  (-0.1296901E-07)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0089568 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.859383     -1.925357 electrons x Angstroem
 Tr[quadrupol]     -2885.597593

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171764 eV
 added-field ion interaction         37.089702 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42539E-01    rms(broyden)= 0.42539E-01
  rms(prec ) = 0.56166E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2299
 10.3389  5.2668  2.3047  2.3047  2.4101  2.4101  1.4722  1.4722  1.0971  1.0971
  1.0997  1.0997  0.6806  0.6806  0.8533  0.8533  0.7685  0.7685  0.7634  0.7634
  0.6193  0.6193  0.4409  0.4409  0.0745  0.0745  0.0942  0.1780  0.2639  0.2639
  0.5967  0.5570  0.3936  0.3936  0.3805  0.3805

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.82132289
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282115.67414893
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31349552
  PAW double counting   =     21597.54184892   -21647.30780943
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2966.90540203
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.03084023 eV

  energy without entropy =     -473.03084023  energy(sigma->0) =     -473.03084023


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




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


    POTLOK:  cpu time      1.1153: real time      1.1211
    SETDIJ:  cpu time      0.0091: real time      0.0092
     EDDAV:  cpu time     84.9370: real time     85.6536
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -4.649974;  240.041080 electrons
         Band energy:-0.296706E+04;  BLOECHL correction:   -0.001702
       DOS:  cpu time      0.0128: real time      0.0129
    CHARGE:  cpu time      4.1625: real time      4.1955
    MIXING:  cpu time      0.1178: real time      0.1185
    --------------------------------------------
      LOOP:  cpu time     90.3546: real time     91.1106

 eigenvalue-minimisations  :  2160
 total energy-change (2. order) :-0.9822418E-04  (-0.1865136E-06)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0178289 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.859349     -1.925279 electrons x Angstroem
 Tr[quadrupol]     -2885.600507

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171750 eV
 added-field ion interaction         37.088206 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68479E-02    rms(broyden)= 0.68463E-02
  rms(prec ) = 0.91283E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2018
 10.3399  5.3123  2.7180  2.3022  2.3022  1.7749  1.7749  1.5023  1.1011  1.1011
  1.0389  1.0389  0.6800  0.6800  0.8592  0.8592  0.7800  0.7800  0.7677  0.7677
  0.6008  0.6008  0.4409  0.4409  0.0745  0.0745  0.0942  0.5655  0.1780  0.2639
  0.2639  0.5030  0.3943  0.3943  0.3852  0.3556  0.3556

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.81984104
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282115.71399048
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31334585
  PAW double counting   =     21597.52511672   -21647.29106526
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2966.86403916
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.03093845 eV

  energy without entropy =     -473.03093845  energy(sigma->0) =     -473.03093845


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




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


    POTLOK:  cpu time      1.1095: real time      1.1217
    SETDIJ:  cpu time      0.0076: real time      0.0077
     EDDAV:  cpu time     80.7993: real time     81.4821
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -4.650236;  239.953754 electrons
         Band energy:-0.296672E+04;  BLOECHL correction:   -0.001590
       DOS:  cpu time      0.0123: real time      0.0124
    CHARGE:  cpu time      4.1527: real time      4.1813
    MIXING:  cpu time      0.1235: real time      0.1244
    --------------------------------------------
      LOOP:  cpu time     86.2049: real time     86.9297

 eigenvalue-minimisations  :  2032
 total energy-change (2. order) : 0.1178515E-03  (-0.9959398E-07)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0173193 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.859358     -1.925299 electrons x Angstroem
 Tr[quadrupol]     -2885.595745

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171754 eV
 added-field ion interaction         37.088595 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48067E-02    rms(broyden)= 0.48066E-02
  rms(prec ) = 0.62510E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2475
 10.4709  5.4375  3.3165  2.2884  2.2884  2.0332  2.0332  1.1183  1.1183  1.2982
  1.2982  0.8129  0.8129  0.9477  0.9477  0.6854  0.6854  0.8176  0.8176  0.8198
  0.6986  0.6986  0.6572  0.6572  0.7002  0.4409  0.4409  0.0745  0.0745  0.0942
  0.1780  0.2639  0.2639  0.5644  0.3933  0.3933  0.3819  0.3819

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.82022682
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282115.64727283
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31339207
  PAW double counting   =     21597.53504511   -21647.30100284
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2966.93106177
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.03082060 eV

  energy without entropy =     -473.03082060  energy(sigma->0) =     -473.03082060


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




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


    POTLOK:  cpu time      1.1137: real time      1.1198
    SETDIJ:  cpu time      0.0075: real time      0.0075
     EDDAV:  cpu time     83.5637: real time     84.2396
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -4.650342;  239.951857 electrons
         Band energy:-0.296675E+04;  BLOECHL correction:   -0.001591
       DOS:  cpu time      0.0131: real time      0.0131
    CHARGE:  cpu time      4.1647: real time      4.1924
    MIXING:  cpu time      0.1265: real time      0.1273
    --------------------------------------------
      LOOP:  cpu time     88.9893: real time     89.6997

 eigenvalue-minimisations  :  2144
 total energy-change (2. order) :-0.1189881E-04  (-0.2470162E-07)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0090175 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.859355     -1.925293 electrons x Angstroem
 Tr[quadrupol]     -2885.592264

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171753 eV
 added-field ion interaction         37.088480 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42150E-01    rms(broyden)= 0.42150E-01
  rms(prec ) = 0.55628E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2350
 10.3907  5.6959  3.0197  2.3269  2.3269  2.1033  2.1033  1.6422  1.1342  1.1342
  1.1130  1.1130  0.8158  0.8158  0.9312  0.9312  0.6822  0.6822  0.7515  0.7515
  0.6911  0.6911  0.6591  0.6591  0.6732  0.4409  0.4409  0.0745  0.0745  0.0942
  0.1780  0.2639  0.2639  0.5562  0.3955  0.3955  0.3875  0.3813  0.3813

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.82011260
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282115.60004140
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31347304
  PAW double counting   =     21597.54449068   -21647.31045183
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2966.97826843
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.03083250 eV

  energy without entropy =     -473.03083250  energy(sigma->0) =     -473.03083250


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




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


    POTLOK:  cpu time      1.1136: real time      1.1198
    SETDIJ:  cpu time      0.0082: real time      0.0082
     EDDAV:  cpu time     84.8400: real time     85.5263
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -4.650161;  240.041169 electrons
         Band energy:-0.296713E+04;  BLOECHL correction:   -0.001698
       DOS:  cpu time      0.0133: real time      0.0134
    CHARGE:  cpu time      4.1495: real time      4.1784
    MIXING:  cpu time      0.1321: real time      0.1328
    --------------------------------------------
      LOOP:  cpu time     90.2566: real time     90.9788

 eigenvalue-minimisations  :  2160
 total energy-change (2. order) :-0.1037389E-03  (-0.1698234E-06)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0178605 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.859320     -1.925215 electrons x Angstroem
 Tr[quadrupol]     -2885.595328

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171739 eV
 added-field ion interaction         37.086970 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.70196E-02    rms(broyden)= 0.70181E-02
  rms(prec ) = 0.93580E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2636
 10.6412  5.7734  3.3204  2.5792  2.5792  2.2592  2.2592  1.4105  1.4105  1.1300
  1.1300  0.8220  0.8220  0.6787  0.6787  0.9693  0.9693  0.8276  0.8276  0.6982
  0.6982  0.6471  0.6471  0.7184  0.7184  0.6858  0.6858  0.4409  0.4409  0.5742
  0.0745  0.0745  0.0942  0.1780  0.2639  0.2639  0.3933  0.3933  0.3819  0.3819

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.81861637
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282115.64206248
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31332239
  PAW double counting   =     21597.52694077   -21647.29289097
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2966.93471515
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.03093624 eV

  energy without entropy =     -473.03093624  energy(sigma->0) =     -473.03093624


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




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


    POTLOK:  cpu time      1.1110: real time      1.1168
    SETDIJ:  cpu time      0.0092: real time      0.0092
     EDDAV:  cpu time     81.5535: real time     82.2684
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -4.650425;  239.954042 electrons
         Band energy:-0.296680E+04;  BLOECHL correction:   -0.001589
       DOS:  cpu time      0.0134: real time      0.0135
    CHARGE:  cpu time      4.1517: real time      4.1815
    MIXING:  cpu time      0.1374: real time      0.1384
    --------------------------------------------
      LOOP:  cpu time     86.9762: real time     87.7278

 eigenvalue-minimisations  :  2064
 total energy-change (2. order) : 0.1168756E-03  (-0.1045566E-06)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0173352 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.859327     -1.925230 electrons x Angstroem
 Tr[quadrupol]     -2885.589848

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171741 eV
 added-field ion interaction         37.087260 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49133E-02    rms(broyden)= 0.49133E-02
  rms(prec ) = 0.63939E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3261
  9.6912  9.4635  2.9716  2.9716  2.2342  2.2342  1.9564  1.9564  1.1450  1.1450
  1.2496  1.2496  0.8257  0.8257  0.6800  0.6800  0.8938  0.8938  0.8749  0.8749
  0.7690  0.7690  0.7085  0.7085  0.6576  0.6576  0.6627  0.6627  0.4409  0.4409
  0.5752  0.0745  0.0745  0.0942  0.1780  0.2639  0.2639  0.3933  0.3933  0.3819
  0.3819

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.81890403
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282115.56637467
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31339954
  PAW double counting   =     21597.53988825   -21647.30585215
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2967.01063719
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.03081936 eV

  energy without entropy =     -473.03081936  energy(sigma->0) =     -473.03081936


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




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


    POTLOK:  cpu time      1.1116: real time      1.1181
    SETDIJ:  cpu time      0.0101: real time      0.0101
     EDDAV:  cpu time     86.2817: real time     87.0176
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -4.650498;  240.033181 electrons
         Band energy:-0.296720E+04;  BLOECHL correction:   -0.001731
       DOS:  cpu time      0.0131: real time      0.0132
    CHARGE:  cpu time      4.1614: real time      4.1897
    MIXING:  cpu time      0.1423: real time      0.1433
    --------------------------------------------
      LOOP:  cpu time     91.7202: real time     92.4921

 eigenvalue-minimisations  :  2240
 total energy-change (2. order) :-0.1393343E-03  (-0.1488154E-07)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0172982 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.859323     -1.925221 electrons x Angstroem
 Tr[quadrupol]     -2885.587573

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171740 eV
 added-field ion interaction         37.087089 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36459E-02    rms(broyden)= 0.36459E-02
  rms(prec ) = 0.47055E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2979
 10.2069  9.0845  3.0276  3.0276  2.1928  2.1928  1.8804  1.8804  1.1485  1.1485
  1.1885  1.1885  0.8367  0.8367  0.6804  0.6804  0.9643  0.9014  0.9014  0.8409
  0.8409  0.6565  0.6565  0.7398  0.7059  0.7059  0.6655  0.6655  0.4409  0.4409
  0.5750  0.0745  0.0745  0.0942  0.1780  0.2639  0.2639  0.1087  0.3933  0.3933
  0.3819  0.3819

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.81873455
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282115.53584236
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31344883
  PAW double counting   =     21597.54616799   -21647.31213345
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2967.04118709
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.03095870 eV

  energy without entropy =     -473.03095870  energy(sigma->0) =     -473.03095870


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




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


    POTLOK:  cpu time      1.1115: real time      1.1172
    SETDIJ:  cpu time      0.0083: real time      0.0083
     EDDAV:  cpu time     85.1758: real time     85.9022
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -4.650504;  240.033284 electrons
         Band energy:-0.296721E+04;  BLOECHL correction:   -0.001728
       DOS:  cpu time      0.0133: real time      0.0134
    CHARGE:  cpu time      4.1509: real time      4.1794
    MIXING:  cpu time      0.1471: real time      0.1478
    --------------------------------------------
      LOOP:  cpu time     90.6070: real time     91.3684

 eigenvalue-minimisations  :  2176
 total energy-change (2. order) :-0.6186627E-05  (-0.6360632E-08)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0086589 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.859319     -1.925213 electrons x Angstroem
 Tr[quadrupol]     -2885.586609

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171738 eV
 added-field ion interaction         37.086934 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44880E-01    rms(broyden)= 0.44880E-01
  rms(prec ) = 0.59342E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2704
 10.2691  8.9420  3.0058  3.0058  2.1954  2.1954  2.0433  1.5368  1.5368  1.1493
  1.1493  0.8384  0.8384  1.0507  1.0507  0.6804  0.6804  0.8994  0.8994  0.8094
  0.8094  0.6587  0.6587  0.7316  0.7075  0.7075  0.6642  0.6642  0.1101  0.4409
  0.4409  0.5750  0.0745  0.0745  0.0942  0.1780  0.2639  0.2639  0.1835  0.3933
  0.3933  0.3819  0.3819

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.81858055
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282115.52373517
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31347682
  PAW double counting   =     21597.54858376   -21647.31454866
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2967.05317501
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.03096488 eV

  energy without entropy =     -473.03096488  energy(sigma->0) =     -473.03096488


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




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


    POTLOK:  cpu time      1.1136: real time      1.1195
    SETDIJ:  cpu time      0.0079: real time      0.0079
     EDDAV:  cpu time     87.1106: real time     87.8429
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -4.650316;  239.961548 electrons
         Band energy:-0.296682E+04;  BLOECHL correction:   -0.001559
       DOS:  cpu time      0.0130: real time      0.0131
    CHARGE:  cpu time      4.1509: real time      4.1779
    MIXING:  cpu time      0.1520: real time      0.1528
    --------------------------------------------
      LOOP:  cpu time     92.5479: real time     93.3140

 eigenvalue-minimisations  :  2248
 total energy-change (2. order) : 0.1677340E-03  (-0.1937521E-06)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0177045 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.859285     -1.925136 electrons x Angstroem
 Tr[quadrupol]     -2885.590517

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171725 eV
 added-field ion interaction         37.085459 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.76457E-02    rms(broyden)= 0.76443E-02
  rms(prec ) = 0.99517E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3260
 10.3758 10.3758  3.2680  2.8615  2.8615  2.2129  2.2129  1.5410  1.5410  1.1305
  1.1305  1.0310  1.0310  0.6650  0.6650  0.6722  0.6722  0.7195  0.7195  0.8464
  0.8464  0.8040  0.8040  0.7889  0.7889  0.7393  0.7393  0.6353  0.6353  0.6746
  0.4409  0.4409  0.0745  0.0745  0.5779  0.0942  0.1780  0.2639  0.2639  0.3935
  0.3935  0.3820  0.3820  0.3972

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.81712013
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282115.57721220
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31329582
  PAW double counting   =     21597.52882541   -21647.29478014
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2966.99789901
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.03079715 eV

  energy without entropy =     -473.03079715  energy(sigma->0) =     -473.03079715


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




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


    POTLOK:  cpu time      1.1111: real time      1.1171
    SETDIJ:  cpu time      0.0076: real time      0.0077
     EDDAV:  cpu time     84.3002: real time     85.0100
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -4.650602;  240.034260 electrons
         Band energy:-0.296724E+04;  BLOECHL correction:   -0.001721
       DOS:  cpu time      0.0128: real time      0.0129
    CHARGE:  cpu time      4.1637: real time      4.1967
    MIXING:  cpu time      0.1405: real time      0.1414
    --------------------------------------------
      LOOP:  cpu time     89.7359: real time     90.4857

 eigenvalue-minimisations  :  2136
 total energy-change (2. order) :-0.1543160E-03  (-0.1149322E-06)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0175570 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.859285     -1.925137 electrons x Angstroem
 Tr[quadrupol]     -2885.584551

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171725 eV
 added-field ion interaction         37.085476 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50603E-02    rms(broyden)= 0.50602E-02
  rms(prec ) = 0.66233E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4888
 10.5322 10.5322  3.6470  2.3484  2.2025  2.2025  1.2301  1.2301  1.9709  1.5560
  1.5560  1.1042  1.1042  1.1885  1.1885  0.0528  0.0528  0.0000  0.6889  0.6889
  1.1241  1.1241  0.9217  0.9217  0.2392  0.3377  0.3377  0.9577  0.9577  0.7264
  0.7264  0.5730  0.5730  0.4477  0.9347  0.6466  0.6466  0.7778  0.7511  0.7511

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.81713605
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282115.49550087
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31337913
  PAW double counting   =     21597.54455350   -21647.31052020
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2967.07985192
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.03095147 eV

  energy without entropy =     -473.03095147  energy(sigma->0) =     -473.03095147


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




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


    POTLOK:  cpu time      1.1098: real time      1.1165
    SETDIJ:  cpu time      0.0086: real time      0.0087
     EDDAV:  cpu time     86.3082: real time     87.0103
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -4.650568;  239.955842 electrons
         Band energy:-0.296687E+04;  BLOECHL correction:   -0.001581
       DOS:  cpu time      0.0130: real time      0.0131
    CHARGE:  cpu time      4.1571: real time      4.1845
    MIXING:  cpu time      0.1367: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time     91.7334: real time     92.4705

 eigenvalue-minimisations  :  2232
 total energy-change (2. order) : 0.1379837E-03  (-0.9758385E-08)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0174254 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.859276     -1.925117 electrons x Angstroem
 Tr[quadrupol]     -2885.584477

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171721 eV
 added-field ion interaction         37.085086 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55447E-02    rms(broyden)= 0.55446E-02
  rms(prec ) = 0.72343E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5117
 11.2589 11.2589  3.4159  2.3573  2.2233  2.2233  1.3525  1.3525  2.0018  1.6016
  1.6016  1.3489  1.3489  1.5067  0.8743  0.8743  0.1751  0.1751  0.0001  0.0260
  1.0696  1.0696  0.9155  0.9155  0.3485  0.3485  0.8750  0.8750  0.3382  0.5174
  0.5174  0.6852  0.6852  0.8736  0.8736  0.9047  0.6412  0.6412  0.7841  0.6788
  0.4461

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.81674971
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282115.49589482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31337766
  PAW double counting   =     21597.54266926   -21647.30863390
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2967.07893422
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.03081348 eV

  energy without entropy =     -473.03081348  energy(sigma->0) =     -473.03081348


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




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


    POTLOK:  cpu time      1.1118: real time      1.1173
    SETDIJ:  cpu time      0.0069: real time      0.0070
     EDDAV:  cpu time     83.9302: real time     84.6536
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -4.650611;  240.034840 electrons
         Band energy:-0.296725E+04;  BLOECHL correction:   -0.001717
       DOS:  cpu time      0.0134: real time      0.0135
    CHARGE:  cpu time      4.1463: real time      4.1769
    MIXING:  cpu time      0.1420: real time      0.1427
    --------------------------------------------
      LOOP:  cpu time     89.3506: real time     90.1111

 eigenvalue-minimisations  :  2128
 total energy-change (2. order) :-0.1357406E-03  (-0.2308942E-08)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0175874 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.859269     -1.925100 electrons x Angstroem
 Tr[quadrupol]     -2885.583726

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171718 eV
 added-field ion interaction         37.084752 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52060E-02    rms(broyden)= 0.52059E-02
  rms(prec ) = 0.68564E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5247
 11.5967 11.5967  3.4179  1.4770  1.4770  2.2217  2.2217  2.3729  2.0489  1.6695
  1.6695  1.3473  1.3473  1.6694  0.8428  0.8428  0.2223  0.2223  0.0102  0.0001
  0.9210  0.9210  1.0543  1.0543  0.9115  0.9115  0.3524  0.3524  0.7021  0.7021
  0.4939  0.4939  0.9245  0.8682  0.8682  0.7433  0.7433  0.4827  0.4827  0.4607
  0.6591  0.6591

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.81641961
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282115.48643761
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31337707
  PAW double counting   =     21597.54399338   -21647.30995673
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2967.08819778
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.03094922 eV

  energy without entropy =     -473.03094922  energy(sigma->0) =     -473.03094922


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




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


    POTLOK:  cpu time      1.1101: real time      1.1163
    SETDIJ:  cpu time      0.0105: real time      0.0105
     EDDAV:  cpu time     82.7808: real time     83.4539
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -4.650619;  240.034800 electrons
         Band energy:-0.296725E+04;  BLOECHL correction:   -0.001718
       DOS:  cpu time      0.0124: real time      0.0125
    --------------------------------------------
      LOOP:  cpu time     83.9136: real time     84.5930

 eigenvalue-minimisations  :  2080
 total energy-change (2. order) :-0.1358057E-06  (-0.1732716E-08)
 number of electron     240.0000003 magnetization 
 augmentation part        7.0175874 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.859262     -1.925085 electrons x Angstroem
 Tr[quadrupol]     -2885.583288

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171716 eV
 added-field ion interaction         37.084463 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.81613263
  Ewald energy   TEWEN  =    273493.61947645
  -Hartree energ DENC   =   -282115.48178437
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31338168
  PAW double counting   =     21597.54429370   -21647.31025792
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2967.09256792
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.03094936 eV

  energy without entropy =     -473.03094936  energy(sigma->0) =     -473.03094936


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




 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 -63.0471       2 -61.5244       3 -62.7992       4 -58.7951       5 -58.4744
       6 -57.4771       7 -59.8112       8 -57.7443       9 -56.5899      10 -59.4743
      11 -58.1197      12 -57.2166      13 -60.4882      14 -62.0814      15 -56.5326
      16 -61.1693      17 -60.1512      18 -60.8137      19 -63.0605      20 -56.5226
      21 -59.1315      22 -56.3788      23 -61.8265      24 -63.2163      25 -43.8165
      26 -44.8105      27 -44.4932      28 -43.1393      29 -44.1598      30 -43.4785
      31 -45.8182      32 -42.8015      33 -41.4674      34 -42.4746      35 -47.2036
      36 -40.1563      37 -45.1889      38 -45.5389      39 -46.9253      40 -41.7630
      41 -40.6725      42 -47.3485      43 -42.1281      44 -41.1868      45 -40.3031
      46 -40.3326      47 -47.3122      48 -46.0143      49 -76.2575      50 -75.6751
      51 -75.4094      52 -76.5221      53 -74.7470      54 -72.7132      55 -74.0703
      56 -70.1271      57 -70.1198      58 -70.1966      59 -69.9773      60 -71.0628
      61 -70.8004      62 -71.7004      63 -71.3279      64 -72.3773      65 -72.0566
      66 -73.0562      67 -76.5461      68 -73.7327      69 -73.3930      70 -74.3971
      71 -75.1053      72 -76.6977
 
 
 
 E-fermi :  -4.6506     XC(G=0):  -2.8960     alpha+bet : -1.7332

 Fermi energy:        -4.6506190583

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.8872      2.00000
      2     -25.7701      2.00000
      3     -25.6958      2.00000
      4     -25.3955      2.00000
      5     -24.8310      2.00000
      6     -24.5598      2.00000
      7     -24.2551      2.00000
      8     -23.8969      2.00000
      9     -23.5478      2.00000
     10     -23.2205      2.00000
     11     -22.8828      2.00000
     12     -22.5431      2.00000
     13     -22.2065      2.00000
     14     -21.8638      2.00000
     15     -21.5271      2.00000
     16     -21.2058      2.00000
     17     -20.8524      2.00000
     18     -20.4779      2.00000
     19     -20.2072      2.00000
     20     -19.9439      2.00000
     21     -19.3448      2.00000
     22     -19.2526      2.00000
     23     -19.1960      2.00000
     24     -19.0799      2.00000
     25     -17.6128      2.00000
     26     -17.5519      2.00000
     27     -17.4569      2.00000
     28     -17.1956      2.00000
     29     -16.5410      2.00000
     30     -16.3285      2.00000
     31     -16.0466      2.00000
     32     -15.6942      2.00000
     33     -15.3202      2.00000
     34     -15.0036      2.00000
     35     -14.6705      2.00000
     36     -14.3280      2.00000
     37     -13.9893      2.00000
     38     -13.6497      2.00000
     39     -13.3128      2.00000
     40     -12.9872      2.00000
     41     -12.6374      2.00000
     42     -12.3307      2.00000
     43     -12.2734      2.00000
     44     -12.2640      2.00000
     45     -12.0867      2.00000
     46     -12.0354      2.00000
     47     -11.9822      2.00000
     48     -11.7813      2.00000
     49     -11.7800      2.00000
     50     -11.7066      2.00000
     51     -11.6817      2.00000
     52     -11.5538      2.00000
     53     -11.5534      2.00000
     54     -11.4709      2.00000
     55     -11.2441      2.00000
     56     -11.1596      2.00000
     57     -11.1453      2.00000
     58     -11.1424      2.00000
     59     -10.8909      2.00000
     60     -10.8258      2.00000
     61     -10.8036      2.00000
     62     -10.7905      2.00000
     63     -10.6584      2.00000
     64     -10.6304      2.00000
     65     -10.5776      2.00000
     66     -10.4704      2.00000
     67     -10.3385      2.00000
     68     -10.2295      2.00000
     69     -10.1574      2.00000
     70     -10.0333      2.00000
     71      -9.8727      2.00000
     72      -9.8117      2.00000
     73      -9.6777      2.00000
     74      -9.5441      2.00000
     75      -9.4668      2.00000
     76      -9.3308      2.00000
     77      -9.2083      2.00000
     78      -9.1328      2.00000
     79      -9.0011      2.00000
     80      -8.8716      2.00000
     81      -8.7961      2.00000
     82      -8.6638      2.00000
     83      -8.5302      2.00000
     84      -8.4573      2.00000
     85      -8.3245      2.00000
     86      -8.1842      2.00000
     87      -8.1200      2.00000
     88      -7.9874      2.00000
     89      -7.8588      2.00000
     90      -7.7800      2.00000
     91      -7.6454      2.00000
     92      -7.5456      2.00000
     93      -7.4420      2.00000
     94      -7.3094      2.00000
     95      -7.1552      2.00000
     96      -7.1111      2.00000
     97      -6.9849      2.00000
     98      -6.7850      2.00000
     99      -6.7693      2.00000
    100      -6.6326      2.00000
    101      -6.5536      2.00000
    102      -6.4089      2.00000
    103      -6.2938      2.00000
    104      -6.2659      2.00000
    105      -6.1070      2.00000
    106      -5.9880      2.00000
    107      -5.8192      2.00000
    108      -5.7050      2.00000
    109      -5.5285      2.00000
    110      -5.3759      2.00000
    111      -5.2211      2.00000
    112      -5.1347      2.00000
    113      -5.1135      2.00000
    114      -4.9224      2.00000
    115      -4.8307      2.00000
    116      -4.7826      2.00000
    117      -4.7560      2.00000
    118      -4.7312      2.00000
    119      -4.7078      2.00000
    120      -4.6591      1.98665
    121      -4.6466      0.00000
    122      -4.6329      0.00000
    123      -4.1259      0.00000
    124      -3.8565      0.00000
    125      -3.5346      0.00000
    126      -3.4985      0.00000
    127      -3.3338      0.00000
    128      -3.2584      0.00000
    129      -3.2370      0.00000
    130      -3.0738      0.00000
    131      -2.9802      0.00000
    132      -2.9219      0.00000
    133      -2.8404      0.00000
    134      -2.7844      0.00000
    135      -2.5119      0.00000
    136      -2.4328      0.00000
    137      -2.3325      0.00000
    138      -2.2350      0.00000
    139      -2.1291      0.00000
    140      -2.0425      0.00000
    141      -1.9968      0.00000
    142      -1.8891      0.00000
    143      -1.7672      0.00000
    144      -1.7433      0.00000
    145      -1.6025      0.00000
    146      -1.5662      0.00000
    147      -1.5129      0.00000
    148      -1.4633      0.00000
    149      -1.3921      0.00000
    150      -1.2598      0.00000
    151      -1.1820      0.00000
    152      -1.0990      0.00000
    153      -1.0358      0.00000
    154      -0.8635      0.00000
    155      -0.8418      0.00000
    156      -0.7549      0.00000
    157      -0.7066      0.00000
    158      -0.6620      0.00000
    159      -0.5628      0.00000
    160      -0.5096      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.8725      2.00000
      2     -25.7630      2.00000
      3     -25.6874      2.00000
      4     -25.3880      2.00000
      5     -24.8212      2.00000
      6     -24.5509      2.00000
      7     -24.2463      2.00000
      8     -23.8879      2.00000
      9     -23.5387      2.00000
     10     -23.2116      2.00000
     11     -22.8738      2.00000
     12     -22.5341      2.00000
     13     -22.1975      2.00000
     14     -21.8548      2.00000
     15     -21.5181      2.00000
     16     -21.1969      2.00000
     17     -20.8435      2.00000
     18     -20.4686      2.00000
     19     -20.1982      2.00000
     20     -19.9356      2.00000
     21     -19.3333      2.00000
     22     -19.2407      2.00000
     23     -19.1933      2.00000
     24     -19.0752      2.00000
     25     -17.5910      2.00000
     26     -17.5292      2.00000
     27     -17.4352      2.00000
     28     -17.1740      2.00000
     29     -16.5177      2.00000
     30     -16.3056      2.00000
     31     -16.0237      2.00000
     32     -15.6715      2.00000
     33     -15.2973      2.00000
     34     -14.9808      2.00000
     35     -14.6477      2.00000
     36     -14.3051      2.00000
     37     -13.9664      2.00000
     38     -13.6269      2.00000
     39     -13.2899      2.00000
     40     -12.9643      2.00000
     41     -12.6146      2.00000
     42     -12.3111      2.00000
     43     -12.2664      2.00000
     44     -12.2476      2.00000
     45     -12.0887      2.00000
     46     -12.0184      2.00000
     47     -11.9603      2.00000
     48     -11.9520      2.00000
     49     -11.8059      2.00000
     50     -11.7640      2.00000
     51     -11.7260      2.00000
     52     -11.6832      2.00000
     53     -11.5406      2.00000
     54     -11.5058      2.00000
     55     -11.2631      2.00000
     56     -11.2503      2.00000
     57     -11.1483      2.00000
     58     -11.1233      2.00000
     59     -10.8867      2.00000
     60     -10.8143      2.00000
     61     -10.8012      2.00000
     62     -10.7708      2.00000
     63     -10.7669      2.00000
     64     -10.6385      2.00000
     65     -10.5696      2.00000
     66     -10.5000      2.00000
     67     -10.4502      2.00000
     68     -10.2234      2.00000
     69     -10.1788      2.00000
     70     -10.1358      2.00000
     71      -9.8700      2.00000
     72      -9.8317      2.00000
     73      -9.7882      2.00000
     74      -9.5398      2.00000
     75      -9.4890      2.00000
     76      -9.4434      2.00000
     77      -9.2036      2.00000
     78      -9.1555      2.00000
     79      -9.1101      2.00000
     80      -8.8671      2.00000
     81      -8.8181      2.00000
     82      -8.7733      2.00000
     83      -8.5261      2.00000
     84      -8.4795      2.00000
     85      -8.4345      2.00000
     86      -8.1805      2.00000
     87      -8.1416      2.00000
     88      -8.0967      2.00000
     89      -7.8542      2.00000
     90      -7.8014      2.00000
     91      -7.7564      2.00000
     92      -7.5401      2.00000
     93      -7.4658      2.00000
     94      -7.4205      2.00000
     95      -7.1553      2.00000
     96      -7.1319      2.00000
     97      -7.0894      2.00000
     98      -6.7944      2.00000
     99      -6.7782      2.00000
    100      -6.7395      2.00000
    101      -6.5492      2.00000
    102      -6.4301      2.00000
    103      -6.3866      2.00000
    104      -6.2843      2.00000
    105      -6.1363      2.00000
    106      -6.0952      2.00000
    107      -5.8363      2.00000
    108      -5.8011      2.00000
    109      -5.5173      2.00000
    110      -5.3452      2.00000
    111      -5.2938      2.00000
    112      -5.2593      2.00000
    113      -5.1642      2.00000
    114      -4.9809      2.00000
    115      -4.8309      2.00000
    116      -4.8007      2.00000
    117      -4.7712      2.00000
    118      -4.7502      2.00000
    119      -4.6748      2.00000
    120      -4.6561      1.92112
    121      -4.6058      0.00000
    122      -4.4663      0.00000
    123      -4.0775      0.00000
    124      -3.8593      0.00000
    125      -3.7877      0.00000
    126      -3.6952      0.00000
    127      -3.5629      0.00000
    128      -3.3531      0.00000
    129      -3.2968      0.00000
    130      -2.9079      0.00000
    131      -2.8441      0.00000
    132      -2.7280      0.00000
    133      -2.6814      0.00000
    134      -2.5921      0.00000
    135      -2.4595      0.00000
    136      -2.4070      0.00000
    137      -2.3622      0.00000
    138      -2.1593      0.00000
    139      -2.0894      0.00000
    140      -2.0475      0.00000
    141      -1.8701      0.00000
    142      -1.7990      0.00000
    143      -1.7392      0.00000
    144      -1.6519      0.00000
    145      -1.4374      0.00000
    146      -1.4313      0.00000
    147      -1.3832      0.00000
    148      -1.2451      0.00000
    149      -1.1970      0.00000
    150      -1.1085      0.00000
    151      -1.0967      0.00000
    152      -1.0541      0.00000
    153      -0.8882      0.00000
    154      -0.7733      0.00000
    155      -0.7471      0.00000
    156      -0.7157      0.00000
    157      -0.5143      0.00000
    158      -0.4309      0.00000
    159      -0.3977      0.00000
    160      -0.3720      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.8477      2.00000
      2     -25.7523      2.00000
      3     -25.6737      2.00000
      4     -25.3757      2.00000
      5     -24.8052      2.00000
      6     -24.5365      2.00000
      7     -24.2319      2.00000
      8     -23.8733      2.00000
      9     -23.5240      2.00000
     10     -23.1970      2.00000
     11     -22.8592      2.00000
     12     -22.5195      2.00000
     13     -22.1829      2.00000
     14     -21.8401      2.00000
     15     -21.5034      2.00000
     16     -21.1824      2.00000
     17     -20.8289      2.00000
     18     -20.4534      2.00000
     19     -20.1835      2.00000
     20     -19.9221      2.00000
     21     -19.3142      2.00000
     22     -19.2161      2.00000
     23     -19.1947      2.00000
     24     -19.0676      2.00000
     25     -17.5553      2.00000
     26     -17.4918      2.00000
     27     -17.3994      2.00000
     28     -17.1382      2.00000
     29     -16.4793      2.00000
     30     -16.2679      2.00000
     31     -15.9859      2.00000
     32     -15.6340      2.00000
     33     -15.2595      2.00000
     34     -14.9430      2.00000
     35     -14.6100      2.00000
     36     -14.2674      2.00000
     37     -13.9287      2.00000
     38     -13.5891      2.00000
     39     -13.2522      2.00000
     40     -12.9267      2.00000
     41     -12.5768      2.00000
     42     -12.3208      2.00000
     43     -12.2876      2.00000
     44     -12.2325      2.00000
     45     -12.2101      2.00000
     46     -12.1531      2.00000
     47     -12.0010      2.00000
     48     -11.9218      2.00000
     49     -11.8869      2.00000
     50     -11.8080      2.00000
     51     -11.7252      2.00000
     52     -11.6507      2.00000
     53     -11.6450      2.00000
     54     -11.6164      2.00000
     55     -11.3572      2.00000
     56     -11.3450      2.00000
     57     -11.1250      2.00000
     58     -11.0853      2.00000
     59     -10.9334      2.00000
     60     -10.9194      2.00000
     61     -10.8499      2.00000
     62     -10.7573      2.00000
     63     -10.7404      2.00000
     64     -10.6046      2.00000
     65     -10.5923      2.00000
     66     -10.5782      2.00000
     67     -10.5367      2.00000
     68     -10.2791      2.00000
     69     -10.2637      2.00000
     70     -10.1890      2.00000
     71      -9.9322      2.00000
     72      -9.9223      2.00000
     73      -9.8354      2.00000
     74      -9.5869      2.00000
     75      -9.5789      2.00000
     76      -9.5057      2.00000
     77      -9.2526      2.00000
     78      -9.2426      2.00000
     79      -9.1697      2.00000
     80      -8.9164      2.00000
     81      -8.9064      2.00000
     82      -8.8332      2.00000
     83      -8.5778      2.00000
     84      -8.5683      2.00000
     85      -8.4917      2.00000
     86      -8.2398      2.00000
     87      -8.2299      2.00000
     88      -8.1460      2.00000
     89      -7.8992      2.00000
     90      -7.8902      2.00000
     91      -7.8209      2.00000
     92      -7.5640      2.00000
     93      -7.5552      2.00000
     94      -7.5052      2.00000
     95      -7.2341      2.00000
     96      -7.2224      2.00000
     97      -7.1139      2.00000
     98      -6.8860      2.00000
     99      -6.8751      2.00000
    100      -6.7515      2.00000
    101      -6.5380      2.00000
    102      -6.5281      2.00000
    103      -6.5043      2.00000
    104      -6.2676      2.00000
    105      -6.2223      2.00000
    106      -6.2164      2.00000
    107      -5.9261      2.00000
    108      -5.9029      2.00000
    109      -5.5069      2.00000
    110      -5.4605      2.00000
    111      -5.4117      2.00000
    112      -5.3022      2.00000
    113      -5.2160      2.00000
    114      -5.0107      2.00000
    115      -4.9028      2.00000
    116      -4.8139      2.00000
    117      -4.8032      2.00000
    118      -4.7778      2.00000
    119      -4.7255      2.00000
    120      -4.6887      2.00000
    121      -4.6315      0.00000
    122      -4.4363      0.00000
    123      -4.2748      0.00000
    124      -4.0249      0.00000
    125      -3.8746      0.00000
    126      -3.7207      0.00000
    127      -3.6166      0.00000
    128      -3.3800      0.00000
    129      -2.9934      0.00000
    130      -2.9341      0.00000
    131      -2.8723      0.00000
    132      -2.6446      0.00000
    133      -2.5731      0.00000
    134      -2.3130      0.00000
    135      -2.2803      0.00000
    136      -2.2405      0.00000
    137      -2.0621      0.00000
    138      -1.9550      0.00000
    139      -1.9356      0.00000
    140      -1.7137      0.00000
    141      -1.6045      0.00000
    142      -1.6022      0.00000
    143      -1.5574      0.00000
    144      -1.3815      0.00000
    145      -1.2718      0.00000
    146      -1.2232      0.00000
    147      -1.0214      0.00000
    148      -0.9323      0.00000
    149      -0.9271      0.00000
    150      -0.8835      0.00000
    151      -0.6799      0.00000
    152      -0.5932      0.00000
    153      -0.5565      0.00000
    154      -0.5459      0.00000
    155      -0.4005      0.00000
    156      -0.2534      0.00000
    157      -0.2040      0.00000
    158      -0.1310      0.00000
    159      -0.1164      0.00000
    160      -0.0679      0.00000

 k-point     4 :       0.0000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -25.8869      2.00000
      2     -25.7708      2.00000
      3     -25.6953      2.00000
      4     -25.3955      2.00000
      5     -24.8310      2.00000
      6     -24.5598      2.00000
      7     -24.2551      2.00000
      8     -23.8969      2.00000
      9     -23.5478      2.00000
     10     -23.2205      2.00000
     11     -22.8828      2.00000
     12     -22.5431      2.00000
     13     -22.2065      2.00000
     14     -21.8638      2.00000
     15     -21.5271      2.00000
     16     -21.2058      2.00000
     17     -20.8524      2.00000
     18     -20.4779      2.00000
     19     -20.2072      2.00000
     20     -19.9439      2.00000
     21     -19.3446      2.00000
     22     -19.2535      2.00000
     23     -19.1951      2.00000
     24     -19.0800      2.00000
     25     -17.6128      2.00000
     26     -17.5518      2.00000
     27     -17.4570      2.00000
     28     -17.1956      2.00000
     29     -16.5410      2.00000
     30     -16.3285      2.00000
     31     -16.0465      2.00000
     32     -15.6942      2.00000
     33     -15.3202      2.00000
     34     -15.0036      2.00000
     35     -14.6705      2.00000
     36     -14.3280      2.00000
     37     -13.9893      2.00000
     38     -13.6497      2.00000
     39     -13.3128      2.00000
     40     -12.9871      2.00000
     41     -12.6374      2.00000
     42     -12.3437      2.00000
     43     -12.2723      2.00000
     44     -12.2587      2.00000
     45     -12.0998      2.00000
     46     -12.0018      2.00000
     47     -11.9819      2.00000
     48     -11.7839      2.00000
     49     -11.7757      2.00000
     50     -11.7080      2.00000
     51     -11.6991      2.00000
     52     -11.5718      2.00000
     53     -11.5453      2.00000
     54     -11.4558      2.00000
     55     -11.2438      2.00000
     56     -11.1618      2.00000
     57     -11.1458      2.00000
     58     -11.1436      2.00000
     59     -10.8911      2.00000
     60     -10.8259      2.00000
     61     -10.8020      2.00000
     62     -10.7902      2.00000
     63     -10.6587      2.00000
     64     -10.6303      2.00000
     65     -10.5767      2.00000
     66     -10.4716      2.00000
     67     -10.3389      2.00000
     68     -10.2294      2.00000
     69     -10.1568      2.00000
     70     -10.0330      2.00000
     71      -9.8736      2.00000
     72      -9.8108      2.00000
     73      -9.6778      2.00000
     74      -9.5444      2.00000
     75      -9.4666      2.00000
     76      -9.3308      2.00000
     77      -9.2086      2.00000
     78      -9.1325      2.00000
     79      -9.0011      2.00000
     80      -8.8720      2.00000
     81      -8.7957      2.00000
     82      -8.6638      2.00000
     83      -8.5306      2.00000
     84      -8.4570      2.00000
     85      -8.3245      2.00000
     86      -8.1847      2.00000
     87      -8.1196      2.00000
     88      -7.9874      2.00000
     89      -7.8592      2.00000
     90      -7.7795      2.00000
     91      -7.6454      2.00000
     92      -7.5457      2.00000
     93      -7.4419      2.00000
     94      -7.3094      2.00000
     95      -7.1554      2.00000
     96      -7.1109      2.00000
     97      -6.9849      2.00000
     98      -6.7875      2.00000
     99      -6.7665      2.00000
    100      -6.6326      2.00000
    101      -6.5533      2.00000
    102      -6.4094      2.00000
    103      -6.2927      2.00000
    104      -6.2661      2.00000
    105      -6.1087      2.00000
    106      -5.9876      2.00000
    107      -5.8177      2.00000
    108      -5.7051      2.00000
    109      -5.5370      2.00000
    110      -5.3585      2.00000
    111      -5.2334      2.00000
    112      -5.1317      2.00000
    113      -5.1123      2.00000
    114      -4.9296      2.00000
    115      -4.8309      2.00000
    116      -4.8181      2.00000
    117      -4.7808      2.00000
    118      -4.7427      2.00000
    119      -4.7169      2.00000
    120      -4.6403     -0.11029
    121      -4.6398     -0.00217
    122      -4.5351      0.00000
    123      -4.1504      0.00000
    124      -3.8465      0.00000
    125      -3.5312      0.00000
    126      -3.5042      0.00000
    127      -3.3546      0.00000
    128      -3.3452      0.00000
    129      -3.2295      0.00000
    130      -3.0716      0.00000
    131      -2.9221      0.00000
    132      -2.9067      0.00000
    133      -2.8481      0.00000
    134      -2.7106      0.00000
    135      -2.5291      0.00000
    136      -2.3428      0.00000
    137      -2.3327      0.00000
    138      -2.2758      0.00000
    139      -2.2017      0.00000
    140      -2.0966      0.00000
    141      -2.0421      0.00000
    142      -2.0014      0.00000
    143      -1.8788      0.00000
    144      -1.7430      0.00000
    145      -1.6952      0.00000
    146      -1.5432      0.00000
    147      -1.4920      0.00000
    148      -1.3922      0.00000
    149      -1.3326      0.00000
    150      -1.1797      0.00000
    151      -1.0871      0.00000
    152      -1.0357      0.00000
    153      -0.9766      0.00000
    154      -0.8616      0.00000
    155      -0.8179      0.00000
    156      -0.7065      0.00000
    157      -0.6793      0.00000
    158      -0.5890      0.00000
    159      -0.5264      0.00000
    160      -0.4815      0.00000

 k-point     5 :       0.2000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -25.8723      2.00000
      2     -25.7634      2.00000
      3     -25.6871      2.00000
      4     -25.3880      2.00000
      5     -24.8212      2.00000
      6     -24.5510      2.00000
      7     -24.2463      2.00000
      8     -23.8879      2.00000
      9     -23.5387      2.00000
     10     -23.2116      2.00000
     11     -22.8738      2.00000
     12     -22.5341      2.00000
     13     -22.1975      2.00000
     14     -21.8548      2.00000
     15     -21.5181      2.00000
     16     -21.1969      2.00000
     17     -20.8435      2.00000
     18     -20.4686      2.00000
     19     -20.1982      2.00000
     20     -19.9356      2.00000
     21     -19.3331      2.00000
     22     -19.2412      2.00000
     23     -19.1929      2.00000
     24     -19.0752      2.00000
     25     -17.5910      2.00000
     26     -17.5292      2.00000
     27     -17.4353      2.00000
     28     -17.1740      2.00000
     29     -16.5178      2.00000
     30     -16.3056      2.00000
     31     -16.0237      2.00000
     32     -15.6715      2.00000
     33     -15.2973      2.00000
     34     -14.9807      2.00000
     35     -14.6477      2.00000
     36     -14.3051      2.00000
     37     -13.9664      2.00000
     38     -13.6269      2.00000
     39     -13.2899      2.00000
     40     -12.9643      2.00000
     41     -12.6146      2.00000
     42     -12.3126      2.00000
     43     -12.2603      2.00000
     44     -12.2473      2.00000
     45     -12.0887      2.00000
     46     -12.0301      2.00000
     47     -11.9712      2.00000
     48     -11.9591      2.00000
     49     -11.7977      2.00000
     50     -11.7417      2.00000
     51     -11.7086      2.00000
     52     -11.6830      2.00000
     53     -11.5541      2.00000
     54     -11.5185      2.00000
     55     -11.2642      2.00000
     56     -11.2472      2.00000
     57     -11.1471      2.00000
     58     -11.1233      2.00000
     59     -10.8878      2.00000
     60     -10.8150      2.00000
     61     -10.8014      2.00000
     62     -10.7703      2.00000
     63     -10.7664      2.00000
     64     -10.6385      2.00000
     65     -10.5722      2.00000
     66     -10.4953      2.00000
     67     -10.4491      2.00000
     68     -10.2274      2.00000
     69     -10.1769      2.00000
     70     -10.1361      2.00000
     71      -9.8725      2.00000
     72      -9.8299      2.00000
     73      -9.7877      2.00000
     74      -9.5421      2.00000
     75      -9.4870      2.00000
     76      -9.4428      2.00000
     77      -9.2062      2.00000
     78      -9.1533      2.00000
     79      -9.1097      2.00000
     80      -8.8696      2.00000
     81      -8.8162      2.00000
     82      -8.7729      2.00000
     83      -8.5286      2.00000
     84      -8.4774      2.00000
     85      -8.4341      2.00000
     86      -8.1836      2.00000
     87      -8.1389      2.00000
     88      -8.0962      2.00000
     89      -7.8563      2.00000
     90      -7.7998      2.00000
     91      -7.7559      2.00000
     92      -7.5416      2.00000
     93      -7.4646      2.00000
     94      -7.4201      2.00000
     95      -7.1609      2.00000
     96      -7.1268      2.00000
     97      -7.0891      2.00000
     98      -6.8003      2.00000
     99      -6.7733      2.00000
    100      -6.7387      2.00000
    101      -6.5496      2.00000
    102      -6.4296      2.00000
    103      -6.3856      2.00000
    104      -6.2859      2.00000
    105      -6.1355      2.00000
    106      -6.0945      2.00000
    107      -5.8395      2.00000
    108      -5.8007      2.00000
    109      -5.5141      2.00000
    110      -5.3463      2.00000
    111      -5.3058      2.00000
    112      -5.2438      2.00000
    113      -5.1652      2.00000
    114      -4.9854      2.00000
    115      -4.8275      2.00000
    116      -4.8025      2.00000
    117      -4.7676      2.00000
    118      -4.7573      2.00000
    119      -4.6712      2.00000
    120      -4.6567      1.94139
    121      -4.6274     -0.08051
    122      -4.4215      0.00000
    123      -4.1036      0.00000
    124      -3.8798      0.00000
    125      -3.7795      0.00000
    126      -3.6738      0.00000
    127      -3.5427      0.00000
    128      -3.3431      0.00000
    129      -3.2973      0.00000
    130      -3.0533      0.00000
    131      -2.7967      0.00000
    132      -2.7161      0.00000
    133      -2.6658      0.00000
    134      -2.5358      0.00000
    135      -2.4345      0.00000
    136      -2.4036      0.00000
    137      -2.3385      0.00000
    138      -2.1413      0.00000
    139      -2.0961      0.00000
    140      -2.0090      0.00000
    141      -1.9215      0.00000
    142      -1.7944      0.00000
    143      -1.7902      0.00000
    144      -1.7417      0.00000
    145      -1.6400      0.00000
    146      -1.4360      0.00000
    147      -1.3893      0.00000
    148      -1.3261      0.00000
    149      -1.2019      0.00000
    150      -1.0966      0.00000
    151      -1.0577      0.00000
    152      -0.9848      0.00000
    153      -0.7720      0.00000
    154      -0.7299      0.00000
    155      -0.7074      0.00000
    156      -0.6121      0.00000
    157      -0.5047      0.00000
    158      -0.4267      0.00000
    159      -0.3878      0.00000
    160      -0.3327      0.00000

 k-point     6 :       0.4000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -25.8477      2.00000
      2     -25.7523      2.00000
      3     -25.6737      2.00000
      4     -25.3757      2.00000
      5     -24.8052      2.00000
      6     -24.5365      2.00000
      7     -24.2319      2.00000
      8     -23.8733      2.00000
      9     -23.5240      2.00000
     10     -23.1970      2.00000
     11     -22.8592      2.00000
     12     -22.5195      2.00000
     13     -22.1829      2.00000
     14     -21.8401      2.00000
     15     -21.5034      2.00000
     16     -21.1824      2.00000
     17     -20.8289      2.00000
     18     -20.4534      2.00000
     19     -20.1835      2.00000
     20     -19.9221      2.00000
     21     -19.3142      2.00000
     22     -19.2161      2.00000
     23     -19.1947      2.00000
     24     -19.0676      2.00000
     25     -17.5554      2.00000
     26     -17.4919      2.00000
     27     -17.3993      2.00000
     28     -17.1382      2.00000
     29     -16.4793      2.00000
     30     -16.2679      2.00000
     31     -15.9859      2.00000
     32     -15.6340      2.00000
     33     -15.2595      2.00000
     34     -14.9430      2.00000
     35     -14.6100      2.00000
     36     -14.2674      2.00000
     37     -13.9287      2.00000
     38     -13.5891      2.00000
     39     -13.2522      2.00000
     40     -12.9267      2.00000
     41     -12.5768      2.00000
     42     -12.3169      2.00000
     43     -12.2786      2.00000
     44     -12.2287      2.00000
     45     -12.2101      2.00000
     46     -12.1509      2.00000
     47     -12.0047      2.00000
     48     -11.9245      2.00000
     49     -11.9214      2.00000
     50     -11.8209      2.00000
     51     -11.7031      2.00000
     52     -11.6587      2.00000
     53     -11.6457      2.00000
     54     -11.5927      2.00000
     55     -11.3587      2.00000
     56     -11.3440      2.00000
     57     -11.1257      2.00000
     58     -11.0853      2.00000
     59     -10.9343      2.00000
     60     -10.9168      2.00000
     61     -10.8512      2.00000
     62     -10.7573      2.00000
     63     -10.7404      2.00000
     64     -10.6047      2.00000
     65     -10.5950      2.00000
     66     -10.5838      2.00000
     67     -10.5327      2.00000
     68     -10.2784      2.00000
     69     -10.2620      2.00000
     70     -10.1885      2.00000
     71      -9.9326      2.00000
     72      -9.9214      2.00000
     73      -9.8353      2.00000
     74      -9.5877      2.00000
     75      -9.5795      2.00000
     76      -9.5049      2.00000
     77      -9.2529      2.00000
     78      -9.2431      2.00000
     79      -9.1689      2.00000
     80      -8.9167      2.00000
     81      -8.9064      2.00000
     82      -8.8325      2.00000
     83      -8.5782      2.00000
     84      -8.5685      2.00000
     85      -8.4911      2.00000
     86      -8.2402      2.00000
     87      -8.2299      2.00000
     88      -8.1455      2.00000
     89      -7.8998      2.00000
     90      -7.8903      2.00000
     91      -7.8200      2.00000
     92      -7.5646      2.00000
     93      -7.5564      2.00000
     94      -7.5035      2.00000
     95      -7.2341      2.00000
     96      -7.2220      2.00000
     97      -7.1139      2.00000
     98      -6.8864      2.00000
     99      -6.8736      2.00000
    100      -6.7521      2.00000
    101      -6.5457      2.00000
    102      -6.5262      2.00000
    103      -6.4996      2.00000
    104      -6.2698      2.00000
    105      -6.2243      2.00000
    106      -6.2126      2.00000
    107      -5.9250      2.00000
    108      -5.9010      2.00000
    109      -5.5133      2.00000
    110      -5.4561      2.00000
    111      -5.4044      2.00000
    112      -5.3198      2.00000
    113      -5.2115      2.00000
    114      -5.0091      2.00000
    115      -4.8930      2.00000
    116      -4.8143      2.00000
    117      -4.8011      2.00000
    118      -4.7778      2.00000
    119      -4.7235      2.00000
    120      -4.6960      2.00000
    121      -4.6388     -0.14932
    122      -4.4436      0.00000
    123      -4.2501      0.00000
    124      -4.0440      0.00000
    125      -3.8700      0.00000
    126      -3.7151      0.00000
    127      -3.6246      0.00000
    128      -3.3725      0.00000
    129      -3.0172      0.00000
    130      -2.9279      0.00000
    131      -2.8317      0.00000
    132      -2.6276      0.00000
    133      -2.5890      0.00000
    134      -2.3648      0.00000
    135      -2.2991      0.00000
    136      -2.2429      0.00000
    137      -2.0217      0.00000
    138      -1.9748      0.00000
    139      -1.9168      0.00000
    140      -1.7193      0.00000
    141      -1.5925      0.00000
    142      -1.5733      0.00000
    143      -1.5655      0.00000
    144      -1.3413      0.00000
    145      -1.2572      0.00000
    146      -1.2341      0.00000
    147      -1.0753      0.00000
    148      -0.9287      0.00000
    149      -0.8969      0.00000
    150      -0.8802      0.00000
    151      -0.7244      0.00000
    152      -0.5879      0.00000
    153      -0.5704      0.00000
    154      -0.5553      0.00000
    155      -0.4984      0.00000
    156      -0.3046      0.00000
    157      -0.2419      0.00000
    158      -0.2274      0.00000
    159      -0.2018      0.00000
    160      -0.0441      0.00000

 k-point     7 :       0.0000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -25.8864      2.00000
      2     -25.7720      2.00000
      3     -25.6945      2.00000
      4     -25.3956      2.00000
      5     -24.8310      2.00000
      6     -24.5599      2.00000
      7     -24.2551      2.00000
      8     -23.8969      2.00000
      9     -23.5478      2.00000
     10     -23.2205      2.00000
     11     -22.8828      2.00000
     12     -22.5431      2.00000
     13     -22.2065      2.00000
     14     -21.8638      2.00000
     15     -21.5271      2.00000
     16     -21.2058      2.00000
     17     -20.8524      2.00000
     18     -20.4779      2.00000
     19     -20.2072      2.00000
     20     -19.9439      2.00000
     21     -19.3442      2.00000
     22     -19.2550      2.00000
     23     -19.1938      2.00000
     24     -19.0802      2.00000
     25     -17.6129      2.00000
     26     -17.5516      2.00000
     27     -17.4572      2.00000
     28     -17.1955      2.00000
     29     -16.5410      2.00000
     30     -16.3284      2.00000
     31     -16.0465      2.00000
     32     -15.6941      2.00000
     33     -15.3202      2.00000
     34     -15.0036      2.00000
     35     -14.6705      2.00000
     36     -14.3280      2.00000
     37     -13.9893      2.00000
     38     -13.6497      2.00000
     39     -13.3128      2.00000
     40     -12.9871      2.00000
     41     -12.6374      2.00000
     42     -12.3593      2.00000
     43     -12.2720      2.00000
     44     -12.2565      2.00000
     45     -12.1023      2.00000
     46     -11.9827      2.00000
     47     -11.9589      2.00000
     48     -11.7864      2.00000
     49     -11.7681      2.00000
     50     -11.7344      2.00000
     51     -11.7056      2.00000
     52     -11.5954      2.00000
     53     -11.5350      2.00000
     54     -11.4379      2.00000
     55     -11.2432      2.00000
     56     -11.1657      2.00000
     57     -11.1462      2.00000
     58     -11.1454      2.00000
     59     -10.8913      2.00000
     60     -10.8262      2.00000
     61     -10.7994      2.00000
     62     -10.7896      2.00000
     63     -10.6590      2.00000
     64     -10.6301      2.00000
     65     -10.5752      2.00000
     66     -10.4736      2.00000
     67     -10.3396      2.00000
     68     -10.2293      2.00000
     69     -10.1559      2.00000
     70     -10.0325      2.00000
     71      -9.8751      2.00000
     72      -9.8095      2.00000
     73      -9.6778      2.00000
     74      -9.5451      2.00000
     75      -9.4663      2.00000
     76      -9.3309      2.00000
     77      -9.2091      2.00000
     78      -9.1320      2.00000
     79      -9.0011      2.00000
     80      -8.8727      2.00000
     81      -8.7949      2.00000
     82      -8.6638      2.00000
     83      -8.5313      2.00000
     84      -8.4563      2.00000
     85      -8.3245      2.00000
     86      -8.1856      2.00000
     87      -8.1187      2.00000
     88      -7.9874      2.00000
     89      -7.8600      2.00000
     90      -7.7786      2.00000
     91      -7.6454      2.00000
     92      -7.5459      2.00000
     93      -7.4418      2.00000
     94      -7.3094      2.00000
     95      -7.1560      2.00000
     96      -7.1107      2.00000
     97      -6.9848      2.00000
     98      -6.7906      2.00000
     99      -6.7631      2.00000
    100      -6.6326      2.00000
    101      -6.5528      2.00000
    102      -6.4100      2.00000
    103      -6.2909      2.00000
    104      -6.2665      2.00000
    105      -6.1115      2.00000
    106      -5.9870      2.00000
    107      -5.8152      2.00000
    108      -5.7051      2.00000
    109      -5.5489      2.00000
    110      -5.3240      2.00000
    111      -5.2608      2.00000
    112      -5.1275      2.00000
    113      -5.1103      2.00000
    114      -4.9402      2.00000
    115      -4.8802      2.00000
    116      -4.8311      2.00000
    117      -4.7772      2.00000
    118      -4.7300      2.00000
    119      -4.7173      2.00000
    120      -4.6573      1.96227
    121      -4.6312     -0.15832
    122      -4.3690      0.00000
    123      -4.2266      0.00000
    124      -3.8548      0.00000
    125      -3.5539      0.00000
    126      -3.5252      0.00000
    127      -3.3837      0.00000
    128      -3.3619      0.00000
    129      -3.2196      0.00000
    130      -3.0423      0.00000
    131      -2.9223      0.00000
    132      -2.8506      0.00000
    133      -2.7811      0.00000
    134      -2.6531      0.00000
    135      -2.5447      0.00000
    136      -2.5091      0.00000
    137      -2.3655      0.00000
    138      -2.3329      0.00000
    139      -2.2197      0.00000
    140      -2.1476      0.00000
    141      -2.0413      0.00000
    142      -1.9980      0.00000
    143      -1.8722      0.00000
    144      -1.8247      0.00000
    145      -1.7427      0.00000
    146      -1.5138      0.00000
    147      -1.4865      0.00000
    148      -1.3923      0.00000
    149      -1.2965      0.00000
    150      -1.1805      0.00000
    151      -1.0424      0.00000
    152      -1.0355      0.00000
    153      -0.9167      0.00000
    154      -0.8357      0.00000
    155      -0.7064      0.00000
    156      -0.6929      0.00000
    157      -0.5222      0.00000
    158      -0.4496      0.00000
    159      -0.4209      0.00000
    160      -0.3163      0.00000

 k-point     8 :       0.2000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -25.8721      2.00000
      2     -25.7640      2.00000
      3     -25.6867      2.00000
      4     -25.3880      2.00000
      5     -24.8212      2.00000
      6     -24.5510      2.00000
      7     -24.2463      2.00000
      8     -23.8879      2.00000
      9     -23.5387      2.00000
     10     -23.2116      2.00000
     11     -22.8738      2.00000
     12     -22.5341      2.00000
     13     -22.1975      2.00000
     14     -21.8548      2.00000
     15     -21.5181      2.00000
     16     -21.1969      2.00000
     17     -20.8435      2.00000
     18     -20.4686      2.00000
     19     -20.1982      2.00000
     20     -19.9356      2.00000
     21     -19.3329      2.00000
     22     -19.2420      2.00000
     23     -19.1923      2.00000
     24     -19.0753      2.00000
     25     -17.5910      2.00000
     26     -17.5291      2.00000
     27     -17.4353      2.00000
     28     -17.1740      2.00000
     29     -16.5178      2.00000
     30     -16.3056      2.00000
     31     -16.0237      2.00000
     32     -15.6714      2.00000
     33     -15.2973      2.00000
     34     -14.9807      2.00000
     35     -14.6476      2.00000
     36     -14.3051      2.00000
     37     -13.9664      2.00000
     38     -13.6268      2.00000
     39     -13.2899      2.00000
     40     -12.9643      2.00000
     41     -12.6145      2.00000
     42     -12.3131      2.00000
     43     -12.2530      2.00000
     44     -12.2459      2.00000
     45     -12.0960      2.00000
     46     -12.0298      2.00000
     47     -12.0033      2.00000
     48     -11.9594      2.00000
     49     -11.7966      2.00000
     50     -11.6931      2.00000
     51     -11.6843      2.00000
     52     -11.6722      2.00000
     53     -11.5876      2.00000
     54     -11.5427      2.00000
     55     -11.2660      2.00000
     56     -11.2428      2.00000
     57     -11.1452      2.00000
     58     -11.1232      2.00000
     59     -10.8896      2.00000
     60     -10.8159      2.00000
     61     -10.8017      2.00000
     62     -10.7696      2.00000
     63     -10.7655      2.00000
     64     -10.6385      2.00000
     65     -10.5761      2.00000
     66     -10.4880      2.00000
     67     -10.4473      2.00000
     68     -10.2338      2.00000
     69     -10.1736      2.00000
     70     -10.1368      2.00000
     71      -9.8767      2.00000
     72      -9.8267      2.00000
     73      -9.7871      2.00000
     74      -9.5457      2.00000
     75      -9.4837      2.00000
     76      -9.4418      2.00000
     77      -9.2105      2.00000
     78      -9.1495      2.00000
     79      -9.1092      2.00000
     80      -8.8736      2.00000
     81      -8.8131      2.00000
     82      -8.7724      2.00000
     83      -8.5328      2.00000
     84      -8.4739      2.00000
     85      -8.4334      2.00000
     86      -8.1885      2.00000
     87      -8.1347      2.00000
     88      -8.0957      2.00000
     89      -7.8599      2.00000
     90      -7.7970      2.00000
     91      -7.7552      2.00000
     92      -7.5443      2.00000
     93      -7.4626      2.00000
     94      -7.4193      2.00000
     95      -7.1681      2.00000
     96      -7.1199      2.00000
     97      -7.0891      2.00000
     98      -6.8075      2.00000
     99      -6.7675      2.00000
    100      -6.7377      2.00000
    101      -6.5504      2.00000
    102      -6.4289      2.00000
    103      -6.3837      2.00000
    104      -6.2888      2.00000
    105      -6.1343      2.00000
    106      -6.0929      2.00000
    107      -5.8447      2.00000
    108      -5.7999      2.00000
    109      -5.5088      2.00000
    110      -5.3432      2.00000
    111      -5.3254      2.00000
    112      -5.2220      2.00000
    113      -5.1681      2.00000
    114      -4.9932      2.00000
    115      -4.8213      2.00000
    116      -4.8059      2.00000
    117      -4.7756      2.00000
    118      -4.7518      2.00000
    119      -4.6755      2.00000
    120      -4.6513      1.84054
    121      -4.6511      0.70728
    122      -4.3434      0.00000
    123      -4.1651      0.00000
    124      -3.8914      0.00000
    125      -3.7813      0.00000
    126      -3.6518      0.00000
    127      -3.4839      0.00000
    128      -3.3256      0.00000
    129      -3.2957      0.00000
    130      -3.2163      0.00000
    131      -2.8040      0.00000
    132      -2.7050      0.00000
    133      -2.5563      0.00000
    134      -2.4456      0.00000
    135      -2.4331      0.00000
    136      -2.3869      0.00000
    137      -2.2738      0.00000
    138      -2.1731      0.00000
    139      -2.1316      0.00000
    140      -2.0971      0.00000
    141      -2.0003      0.00000
    142      -1.9016      0.00000
    143      -1.7907      0.00000
    144      -1.7461      0.00000
    145      -1.6966      0.00000
    146      -1.4812      0.00000
    147      -1.4334      0.00000
    148      -1.3877      0.00000
    149      -1.1314      0.00000
    150      -1.0994      0.00000
    151      -1.0587      0.00000
    152      -0.9442      0.00000
    153      -0.7734      0.00000
    154      -0.7390      0.00000
    155      -0.6930      0.00000
    156      -0.5243      0.00000
    157      -0.4364      0.00000
    158      -0.3971      0.00000
    159      -0.3765      0.00000
    160      -0.1031      0.00000

 k-point     9 :       0.4000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -25.8477      2.00000
      2     -25.7523      2.00000
      3     -25.6737      2.00000
      4     -25.3757      2.00000
      5     -24.8052      2.00000
      6     -24.5365      2.00000
      7     -24.2319      2.00000
      8     -23.8733      2.00000
      9     -23.5240      2.00000
     10     -23.1970      2.00000
     11     -22.8592      2.00000
     12     -22.5195      2.00000
     13     -22.1829      2.00000
     14     -21.8401      2.00000
     15     -21.5034      2.00000
     16     -21.1824      2.00000
     17     -20.8289      2.00000
     18     -20.4534      2.00000
     19     -20.1835      2.00000
     20     -19.9221      2.00000
     21     -19.3142      2.00000
     22     -19.2161      2.00000
     23     -19.1947      2.00000
     24     -19.0676      2.00000
     25     -17.5554      2.00000
     26     -17.4920      2.00000
     27     -17.3992      2.00000
     28     -17.1381      2.00000
     29     -16.4793      2.00000
     30     -16.2679      2.00000
     31     -15.9859      2.00000
     32     -15.6340      2.00000
     33     -15.2596      2.00000
     34     -14.9430      2.00000
     35     -14.6100      2.00000
     36     -14.2674      2.00000
     37     -13.9287      2.00000
     38     -13.5892      2.00000
     39     -13.2522      2.00000
     40     -12.9267      2.00000
     41     -12.5768      2.00000
     42     -12.3108      2.00000
     43     -12.2650      2.00000
     44     -12.2141      2.00000
     45     -12.2099      2.00000
     46     -12.1507      2.00000
     47     -12.0352      2.00000
     48     -11.9258      2.00000
     49     -11.9209      2.00000
     50     -11.8745      2.00000
     51     -11.6945      2.00000
     52     -11.6460      2.00000
     53     -11.6265      2.00000
     54     -11.5796      2.00000
     55     -11.3621      2.00000
     56     -11.3417      2.00000
     57     -11.1267      2.00000
     58     -11.0853      2.00000
     59     -10.9355      2.00000
     60     -10.9133      2.00000
     61     -10.8530      2.00000
     62     -10.7573      2.00000
     63     -10.7404      2.00000
     64     -10.6047      2.00000
     65     -10.6000      2.00000
     66     -10.5903      2.00000
     67     -10.5282      2.00000
     68     -10.2748      2.00000
     69     -10.2620      2.00000
     70     -10.1873      2.00000
     71      -9.9325      2.00000
     72      -9.9212      2.00000
     73      -9.8347      2.00000
     74      -9.5885      2.00000
     75      -9.5810      2.00000
     76      -9.5035      2.00000
     77      -9.2527      2.00000
     78      -9.2449      2.00000
     79      -9.1673      2.00000
     80      -8.9162      2.00000
     81      -8.9075      2.00000
     82      -8.8311      2.00000
     83      -8.5781      2.00000
     84      -8.5696      2.00000
     85      -8.4898      2.00000
     86      -8.2401      2.00000
     87      -8.2306      2.00000
     88      -8.1446      2.00000
     89      -7.8998      2.00000
     90      -7.8916      2.00000
     91      -7.8184      2.00000
     92      -7.5641      2.00000
     93      -7.5599      2.00000
     94      -7.5007      2.00000
     95      -7.2337      2.00000
     96      -7.2219      2.00000
     97      -7.1139      2.00000
     98      -6.8865      2.00000
     99      -6.8719      2.00000
    100      -6.7527      2.00000
    101      -6.5540      2.00000
    102      -6.5260      2.00000
    103      -6.4932      2.00000
    104      -6.2729      2.00000
    105      -6.2261      2.00000
    106      -6.2083      2.00000
    107      -5.9224      2.00000
    108      -5.8986      2.00000
    109      -5.5229      2.00000
    110      -5.4431      2.00000
    111      -5.3976      2.00000
    112      -5.3464      2.00000
    113      -5.2071      2.00000
    114      -5.0063      2.00000
    115      -4.8787      2.00000
    116      -4.8164      2.00000
    117      -4.7921      2.00000
    118      -4.7777      2.00000
    119      -4.7218      2.00000
    120      -4.7101      2.00000
    121      -4.6506      0.93765
    122      -4.4512      0.00000
    123      -4.2079      0.00000
    124      -4.0786      0.00000
    125      -3.8652      0.00000
    126      -3.7025      0.00000
    127      -3.6414      0.00000
    128      -3.3581      0.00000
    129      -3.0553      0.00000
    130      -2.9120      0.00000
    131      -2.7491      0.00000
    132      -2.6332      0.00000
    133      -2.5704      0.00000
    134      -2.4884      0.00000
    135      -2.3301      0.00000
    136      -2.2103      0.00000
    137      -2.0188      0.00000
    138      -1.9858      0.00000
    139      -1.8808      0.00000
    140      -1.7214      0.00000
    141      -1.6313      0.00000
    142      -1.5368      0.00000
    143      -1.4610      0.00000
    144      -1.2932      0.00000
    145      -1.2576      0.00000
    146      -1.1955      0.00000
    147      -1.1545      0.00000
    148      -0.9748      0.00000
    149      -0.9476      0.00000
    150      -0.8592      0.00000
    151      -0.8044      0.00000
    152      -0.6700      0.00000
    153      -0.6269      0.00000
    154      -0.5239      0.00000
    155      -0.4824      0.00000
    156      -0.4028      0.00000
    157      -0.2830      0.00000
    158      -0.2134      0.00000
    159      -0.1786      0.00000
    160      -0.1183      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
 10.521  13.999   0.002  -0.002   0.000  -0.007   0.011   0.000
 13.999  18.624   0.002  -0.003   0.000  -0.009   0.015   0.000
  0.002   0.002  -4.599   0.012   0.000   8.993  -0.019  -0.000
 -0.002  -0.003   0.012  -4.622   0.000  -0.019   9.029  -0.000
  0.000   0.000   0.000   0.000  -4.594  -0.000  -0.000   8.985
 -0.007  -0.009   8.993  -0.019  -0.000 -19.735   0.029   0.000
  0.011   0.015  -0.019   9.029  -0.000   0.029 -19.790   0.000
  0.000   0.000  -0.000  -0.000   8.985   0.000   0.000 -19.724
 total augmentation occupancy for first ion, spin component:           1
  8.629  -3.882   0.498  -1.077   0.000   0.091  -0.201   0.000
 -3.882   1.867  -0.313   0.661   0.000  -0.055   0.122   0.000
  0.498  -0.313   1.406  -0.413   0.000   0.102  -0.064   0.000
 -1.077   0.661  -0.413   2.129   0.000  -0.065   0.218   0.000
  0.000   0.000   0.000   0.000   1.213   0.000   0.000   0.074
  0.091  -0.055   0.102  -0.065   0.000   0.009  -0.009   0.000
 -0.201   0.122  -0.064   0.218   0.000  -0.009   0.026   0.000
  0.000   0.000   0.000   0.000   0.074   0.000   0.000   0.005


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


    CHARGE:  cpu time      4.1598: real time      4.1876
    FORLOC:  cpu time      0.4066: real time      0.4082
    FORNL :  cpu time     22.9674: real time     23.1595
    STRESS:  cpu time    120.0579: real time    121.0629
    FORCOR:  cpu time      1.3603: real time      1.3670
    FORHAR:  cpu time      0.6822: real time      0.6857
    MIXING:  cpu time      0.1477: real time      0.1485
    OFIELD:  cpu time      0.0001: real time      0.0001

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

         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)   -4.52515

 E6    (eV) :    -3.3783
 E8    (eV) :    -1.1469
 % E8        : 25.34
    FORVDW:  cpu time      0.3844: real time      0.3860

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    93.90339    93.90339    93.90339
  Ewald  274613.77114275737.11632************    -0.00000 -2699.09924    -0.00000
  Hartree278637.68185278862.58821************     0.00000  -790.28909    -0.00000
  E(xc)    -938.67960  -932.40424  -909.49175     0.00000   -12.84597    -0.00000
  Local  ************************549897.62006    -0.00000  3181.21103     0.00000
  n-local  -331.57004  -353.45203  -440.27884     0.02522    48.27267     0.00391
  augment    13.35572    13.33079    12.84664    -0.00000     0.25284    -0.00000
  Kinetic  4196.05876  4077.25300  3594.25532    -0.10942   268.90712    -0.03277
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -5.84631    -5.55937    -4.72634    -0.00000    -0.20502     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.41062     2.04701     8.26770     0.00000    -3.79566     0.00000
  in kB      -0.24090     1.20092     4.85042     0.00000    -2.22680     0.00000
  external pressure =        1.94 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     2730.97
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000 10.417847981  0.000000000     0.000000000  0.095989114  0.042844763
     0.000000000-29.116289548 65.231936095     0.000000000  0.000000000  0.015329914

  length of vectors
     4.018630062 10.417847981 71.435032049     0.248841019  0.105117000  0.015329914


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.221E-14 0.377E+02 -.125E+04   0.939E-15 -.401E+02 0.125E+04   0.407E-19 0.210E+01 -.350E+01   -.372E-15 -.151E-02 0.144E+00
   0.288E-14 0.564E+02 -.787E+03   0.769E-14 -.586E+02 0.792E+03   0.552E-20 0.239E+01 -.521E+01   0.748E-14 -.350E-02 0.216E+00
   0.510E-13 0.772E+02 -.113E+04   0.522E-14 -.789E+02 0.113E+04   0.371E-21 0.174E+01 -.389E+01   -.161E-13 -.945E-02 0.186E+00
   0.421E-15 0.549E+02 0.106E+03   0.938E-14 -.571E+02 -.101E+03   0.483E-20 0.240E+01 -.526E+01   -.357E-13 -.121E-03 0.215E+00
   0.335E-13 0.554E+02 0.217E+03   0.104E-13 -.576E+02 -.212E+03   0.825E-20 0.241E+01 -.528E+01   -.424E-13 0.173E-03 0.215E+00
   -.656E-15 0.578E+02 0.552E+03   0.794E-14 -.601E+02 -.547E+03   0.422E-20 0.244E+01 -.531E+01   -.870E-14 -.117E-02 0.215E+00
   0.354E-13 0.548E+02 -.227E+03   0.735E-14 -.571E+02 0.233E+03   -.998E-20 0.240E+01 -.526E+01   0.188E-13 0.111E-03 0.214E+00
   0.312E-13 0.536E+02 0.441E+03   0.943E-14 -.558E+02 -.436E+03   -.133E-19 0.238E+01 -.522E+01   -.175E-13 -.753E-03 0.215E+00
   -.256E-14 0.425E+02 0.774E+03   0.105E-13 -.448E+02 -.769E+03   0.193E-19 0.234E+01 -.484E+01   -.714E-13 -.452E-03 0.201E+00
   0.262E-14 0.548E+02 -.116E+03   0.902E-14 -.571E+02 0.122E+03   -.712E-20 0.240E+01 -.526E+01   0.694E-14 0.107E-03 0.215E+00
   -.632E-16 0.543E+02 0.328E+03   0.107E-13 -.565E+02 -.322E+03   0.209E-21 0.239E+01 -.524E+01   0.380E-15 0.212E-03 0.215E+00
   0.426E-13 0.562E+02 0.657E+03   0.104E-13 -.585E+02 -.651E+03   0.189E-20 0.246E+01 -.536E+01   -.295E-13 0.148E-02 0.212E+00
   0.420E-13 0.547E+02 -.451E+03   0.592E-14 -.569E+02 0.456E+03   -.117E-19 0.240E+01 -.526E+01   -.494E-13 -.751E-04 0.215E+00
   0.194E-14 0.542E+02 -.996E+03   0.884E-14 -.565E+02 0.100E+04   -.355E-20 0.247E+01 -.545E+01   0.194E-13 0.340E-02 0.202E+00
   0.511E-13 0.329E+02 0.105E+04   0.139E-13 -.359E+02 -.104E+04   0.465E-20 0.229E+01 -.523E+01   -.738E-14 -.144E-01 0.133E+00
   0.474E-13 0.561E+02 -.671E+03   0.845E-14 -.584E+02 0.677E+03   -.125E-19 0.237E+01 -.521E+01   -.450E-13 -.664E-03 0.212E+00
   0.308E-15 0.551E+02 -.339E+03   0.897E-14 -.574E+02 0.344E+03   0.899E-20 0.240E+01 -.525E+01   0.370E-13 -.340E-03 0.214E+00
   -.138E-14 0.540E+02 -.561E+03   0.128E-13 -.563E+02 0.566E+03   -.879E-20 0.241E+01 -.528E+01   -.390E-13 0.110E-02 0.214E+00
   0.458E-14 0.889E+02 -.135E+04   -.235E-14 -.909E+02 0.135E+04   -.202E-18 0.121E+01 -.294E+01   0.282E-13 0.510E-03 0.301E-01
   0.145E-14 0.785E+02 0.981E+03   0.134E-13 -.807E+02 -.974E+03   0.405E-19 0.193E+01 -.550E+01   -.224E-13 -.375E-01 0.173E+00
   0.412E-13 0.547E+02 -.520E+01   0.888E-14 -.570E+02 0.105E+02   0.395E-21 0.240E+01 -.525E+01   -.409E-13 -.731E-04 0.215E+00
   0.402E-13 0.626E+02 0.900E+03   0.127E-13 -.648E+02 -.894E+03   -.499E-19 0.202E+01 -.507E+01   -.573E-13 -.272E-01 0.190E+00
   0.509E-13 0.495E+02 -.896E+03   0.909E-14 -.517E+02 0.901E+03   0.100E-19 0.242E+01 -.528E+01   0.113E-13 0.449E-02 0.214E+00
   0.326E-13 0.244E+02 -.131E+04   -.278E-14 -.270E+02 0.131E+04   -.183E-20 0.217E+01 -.353E+01   -.788E-14 0.416E-02 0.931E-01
   0.766E-14 0.134E+02 -.848E+02   0.284E-14 -.157E+02 0.899E+02   -.197E-22 0.246E+01 -.547E+01   -.101E-15 0.312E-04 0.535E-01
   0.688E-15 0.131E+02 -.168E+03   -.168E-15 -.154E+02 0.173E+03   0.826E-21 0.246E+01 -.547E+01   -.350E-14 0.442E-03 0.533E-01
   0.689E-14 0.133E+02 -.141E+03   0.230E-14 -.156E+02 0.146E+03   -.842E-21 0.246E+01 -.547E+01   -.499E-14 0.374E-04 0.538E-01
   0.646E-14 0.134E+02 -.293E+02   0.239E-14 -.157E+02 0.345E+02   -.519E-21 0.246E+01 -.547E+01   -.136E-13 -.221E-04 0.537E-01
   0.107E-15 0.135E+02 -.113E+03   0.225E-14 -.158E+02 0.118E+03   -.604E-21 0.246E+01 -.547E+01   0.744E-14 -.168E-03 0.536E-01
   0.136E-15 0.134E+02 -.571E+02   0.250E-14 -.157E+02 0.622E+02   0.818E-21 0.246E+01 -.547E+01   -.372E-14 0.483E-04 0.537E-01
   0.989E-14 0.110E+02 -.252E+03   -.172E-14 -.133E+02 0.257E+03   0.835E-21 0.246E+01 -.547E+01   0.203E-14 0.120E-02 0.527E-01
   -.410E-16 0.134E+02 -.143E+01   0.242E-14 -.157E+02 0.656E+01   -.715E-21 0.246E+01 -.547E+01   -.884E-14 -.237E-04 0.537E-01
   -.532E-16 0.137E+02 0.110E+03   0.216E-14 -.161E+02 -.105E+03   -.115E-20 0.246E+01 -.547E+01   0.543E-15 -.197E-03 0.539E-01
   0.676E-14 0.135E+02 0.263E+02   0.222E-14 -.158E+02 -.212E+02   -.133E-21 0.246E+01 -.547E+01   -.578E-14 0.238E-04 0.538E-01
   -.887E-16 0.986E+01 -.341E+03   0.859E-16 -.120E+02 0.346E+03   0.244E-19 0.244E+01 -.541E+01   -.433E-15 0.284E-02 0.199E-01
   0.772E-14 0.110E+02 0.241E+03   0.384E-14 -.133E+02 -.235E+03   0.236E-21 0.247E+01 -.551E+01   0.127E-14 -.255E-02 0.471E-01
   0.753E-14 0.141E+02 -.196E+03   -.425E-16 -.164E+02 0.201E+03   0.801E-23 0.246E+01 -.547E+01   -.780E-14 -.493E-03 0.527E-01
   0.644E-15 0.137E+02 -.225E+03   -.108E-14 -.160E+02 0.230E+03   0.468E-21 0.246E+01 -.546E+01   0.151E-14 -.168E-02 0.548E-01
   0.112E-13 0.257E+02 -.317E+03   -.149E-14 -.278E+02 0.322E+03   0.243E-21 0.241E+01 -.541E+01   -.267E-14 -.208E-02 0.375E-01
   0.616E-14 0.132E+02 0.821E+02   0.217E-14 -.155E+02 -.770E+02   -.257E-21 0.246E+01 -.547E+01   -.281E-15 -.985E-04 0.537E-01
   0.597E-15 0.119E+02 0.165E+03   0.268E-14 -.142E+02 -.160E+03   -.263E-20 0.245E+01 -.545E+01   -.109E-13 -.691E-03 0.537E-01
   0.512E-14 0.856E+01 -.350E+03   -.125E-14 -.107E+02 0.355E+03   0.214E-19 0.246E+01 -.538E+01   -.154E-14 0.294E-02 0.509E-02
   -.185E-15 0.134E+02 0.540E+02   0.242E-14 -.157E+02 -.489E+02   0.425E-22 0.246E+01 -.547E+01   0.261E-14 0.418E-04 0.537E-01
   0.742E-14 0.138E+02 0.137E+03   0.253E-14 -.161E+02 -.132E+03   0.436E-21 0.246E+01 -.547E+01   -.428E-14 0.154E-03 0.538E-01
   -.614E-15 0.173E+02 0.220E+03   0.326E-14 -.197E+02 -.214E+03   0.678E-20 0.247E+01 -.549E+01   0.291E-15 -.566E-02 0.533E-01
   0.619E-14 0.137E+02 0.196E+03   0.221E-14 -.160E+02 -.191E+03   0.834E-21 0.246E+01 -.547E+01   -.622E-14 -.442E-02 0.537E-01
   0.709E-15 0.270E+02 -.350E+03   -.201E-14 -.292E+02 0.355E+03   0.244E-19 0.242E+01 -.536E+01   0.446E-14 0.119E-02 -.109E-01
   0.827E-15 0.140E+02 -.275E+03   -.499E-15 -.163E+02 0.280E+03   -.326E-20 0.246E+01 -.547E+01   0.518E-14 -.393E-03 0.482E-01
   0.879E-13 -.437E+02 -.964E+03   -.123E-13 0.598E+02 0.928E+03   -.793E-19 -.158E+02 0.356E+02   -.417E-13 -.953E-02 0.255E+00
   0.110E-14 -.590E+02 -.818E+03   -.112E-13 0.748E+02 0.783E+03   0.824E-20 -.155E+02 0.352E+02   0.201E-13 0.408E-02 0.261E+00
   0.686E-13 -.603E+02 -.688E+03   -.868E-14 0.760E+02 0.652E+03   0.136E-19 -.155E+02 0.353E+02   0.115E-13 0.251E-02 0.270E+00
   -.384E-14 -.646E+02 -.112E+04   -.140E-13 0.804E+02 0.109E+04   -.128E-18 -.152E+02 0.356E+02   0.562E-15 -.120E-01 0.242E+00
   0.710E-13 -.565E+02 -.407E+03   -.161E-13 0.722E+02 0.371E+03   -.256E-19 -.155E+02 0.354E+02   -.647E-13 -.124E-03 0.267E+00
   0.671E-13 -.574E+02 0.427E+03   -.142E-13 0.732E+02 -.462E+03   -.161E-19 -.155E+02 0.354E+02   0.167E-13 -.128E-03 0.269E+00
   0.667E-13 -.571E+02 -.130E+03   -.165E-13 0.728E+02 0.946E+02   0.135E-19 -.155E+02 0.354E+02   -.828E-13 -.157E-03 0.269E+00
   0.421E-15 -.219E+02 0.163E+04   -.549E-15 0.375E+02 -.167E+04   0.517E-18 -.147E+02 0.383E+02   -.563E-13 -.309E-01 -.364E-01
   0.801E-13 -.101E+03 0.167E+04   0.890E-14 0.120E+03 -.171E+04   0.366E-19 -.175E+02 0.389E+02   -.285E-13 0.602E-01 -.129E+00
   -.820E-15 -.890E+02 0.141E+04   -.926E-14 0.106E+03 -.145E+04   -.250E-18 -.166E+02 0.365E+02   -.864E-13 0.199E-01 0.180E+00
   0.808E-13 -.367E+02 0.156E+04   0.262E-14 0.526E+02 -.160E+04   0.148E-18 -.151E+02 0.379E+02   -.104E-12 -.378E-01 0.636E-01
   -.491E-14 -.495E+02 0.112E+04   -.129E-13 0.652E+02 -.116E+04   0.606E-20 -.154E+02 0.352E+02   -.178E-13 -.533E-03 0.265E+00
   0.708E-13 -.569E+02 0.125E+04   -.700E-14 0.727E+02 -.128E+04   -.246E-19 -.155E+02 0.351E+02   -.354E-13 0.672E-02 0.252E+00
   -.124E-14 -.589E+02 0.842E+03   -.146E-13 0.747E+02 -.877E+03   -.123E-19 -.156E+02 0.354E+02   -.174E-13 0.158E-03 0.268E+00
   0.742E-13 -.589E+02 0.987E+03   -.937E-14 0.747E+02 -.102E+04   -.225E-19 -.155E+02 0.354E+02   -.360E-13 -.171E-02 0.266E+00
   0.347E-14 -.568E+02 0.566E+03   -.110E-13 0.725E+02 -.602E+03   -.818E-20 -.155E+02 0.353E+02   -.109E-14 -.261E-03 0.269E+00
   0.697E-13 -.559E+02 0.704E+03   -.872E-14 0.717E+02 -.739E+03   0.133E-19 -.155E+02 0.353E+02   -.484E-13 0.466E-03 0.269E+00
   0.108E-14 -.570E+02 0.287E+03   -.115E-13 0.728E+02 -.323E+03   -.209E-20 -.155E+02 0.353E+02   0.528E-13 0.121E-03 0.269E+00
   0.404E-14 -.332E+02 -.132E+04   -.191E-13 0.492E+02 0.128E+04   0.301E-18 -.150E+02 0.345E+02   0.319E-13 -.109E-01 0.145E+00
   0.112E-15 -.569E+02 0.961E+01   -.109E-13 0.727E+02 -.449E+02   0.212E-19 -.155E+02 0.354E+02   0.351E-13 -.211E-03 0.268E+00
   0.680E-13 -.570E+02 0.149E+03   -.983E-14 0.727E+02 -.184E+03   0.989E-20 -.155E+02 0.353E+02   0.419E-13 0.104E-03 0.268E+00
   0.961E-15 -.576E+02 -.268E+03   -.101E-13 0.734E+02 0.233E+03   0.127E-19 -.155E+02 0.353E+02   -.621E-13 0.748E-03 0.268E+00
   0.230E-15 -.555E+02 -.548E+03   -.104E-13 0.713E+02 0.513E+03   -.173E-20 -.155E+02 0.354E+02   0.210E-13 -.243E-02 0.268E+00
   0.105E-12 -.851E+02 -.123E+04   -.117E-13 0.101E+03 0.119E+04   0.409E-18 -.148E+02 0.356E+02   -.109E-13 0.336E-04 0.200E+00
 -----------------------------------------------------------------------------------------------
   0.151E-11 0.273E+03 -.613E+03   -.118E-13 0.995E-12 -.455E-12   0.840E-18 -.259E+03 0.608E+03   -.872E-12 -.103E+00 0.109E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000    -19.31134     43.26500         0.000000     -0.508631      0.910622
      0.00000    -17.58062     39.38750        -0.000000     -0.054156      0.168652
      2.00932    -16.27420     42.29563         0.000000     -0.119539      0.430594
      0.00000    -14.11917     31.63250         0.000000     -0.043376      0.155809
      2.00932    -11.08203     30.66313         0.000000     -0.041505      0.151127
      0.00000    -12.38845     27.75500         0.000000     -0.040540      0.140825
      2.00932    -12.81275     34.54063        -0.000000     -0.043446      0.156330
      2.00932     -5.00775     28.72438         0.000000     -0.047082      0.165505
      0.00000     -6.31417     25.81625        -0.000000     -0.217541      0.487616
      0.00000     -9.77561     33.57125        -0.000000     -0.043558      0.156265
      0.00000     -8.04489     29.69375        -0.000000     -0.046718      0.165845
      2.00932     -9.35131     26.78563         0.000000     -0.039790      0.143258
      2.00932     -8.46919     36.47938         0.000000     -0.044111      0.156071
      0.00000    -13.23706     41.32625         0.000000     -0.038400      0.154545
      2.00932     -7.62058     22.90813        -0.000000     -0.865308      1.849480
      2.00932    -14.54348     38.41813        -0.000000     -0.046662      0.167918
      0.00000    -15.84990     35.51000         0.000000     -0.044503      0.158332
      0.00000    -11.50633     37.44875         0.000000     -0.041337      0.151604
      0.00000    -14.96778     45.20375        -0.000000     -0.919394      2.159662
      0.00000    -10.65773     23.87750        -0.000000     -0.483868      1.152307
      2.00932     -6.73847     32.60188         0.000000     -0.044668      0.159236
      2.00932     -3.27702     24.84688         0.000000     -0.363431      0.909656
      2.00932    -10.19991     40.35688        -0.000000     -0.048476      0.155778
      2.00932    -11.93064     44.23438        -0.000000     -0.620710      0.843995
      2.00932    -13.25802     35.53819         0.000000     -0.041758     -0.363511
      0.00000    -11.95160     38.44631         0.000000     -0.048096     -0.349023
      2.00932     -8.91445     37.47694        -0.000000     -0.044900     -0.361660
      2.00932     -7.18373     33.59944         0.000000     -0.041965     -0.364261
      0.00000    -16.29516     36.50756         0.000000     -0.040636     -0.367412
      0.00000    -10.22087     34.56881         0.000000     -0.043243     -0.361114
      2.00932    -10.64518     41.35444         0.000000     -0.052516     -0.347807
      0.00000    -14.56443     32.63006         0.000000     -0.042662     -0.364526
      0.00000    -12.83371     28.75256         0.000000     -0.048786     -0.359191
      2.00932    -11.52729     31.66069        -0.000000     -0.043534     -0.360471
      0.00000    -19.75660     44.26256         0.000000      0.115002     -0.546695
      2.00932     -8.06585     23.90569        -0.000000     -0.036258     -0.248599
      2.00932    -14.98874     39.41569         0.000000     -0.024710     -0.390840
      0.00000    -18.02588     40.38506         0.000000     -0.041705     -0.375290
      2.00932    -16.71946     43.29319         0.000000      0.054839     -0.500471
      2.00932     -5.45301     29.72194         0.000000     -0.040996     -0.370748
      0.00000     -6.75943     26.81381         0.000000     -0.007629     -0.368240
      2.00932    -12.37590     45.23194         0.000000      0.103299     -0.492691
      0.00000     -8.49015     30.69131         0.000000     -0.040265     -0.362173
      2.00932     -9.79657     27.78319         0.000000     -0.043044     -0.342725
      0.00000    -11.10299     24.87506        -0.000000     -0.136127     -0.332027
      2.00932     -3.72228     25.84444         0.000000     -0.100820     -0.400713
      0.00000    -15.41304     46.20131         0.000000      0.088561     -0.615369
      0.00000    -13.68232     42.32381         0.000000     -0.079252     -0.246651
      2.00932    -15.80143     41.23643         0.000000      0.027545      0.238802
      0.00000    -12.76428     40.26705         0.000000      0.099826      0.165292
      2.00932     -9.72714     39.29768        -0.000000      0.094739      0.200249
      0.00000    -18.83857     42.20580         0.000000      0.384294     -0.213337
      2.00932    -14.07070     37.35893         0.000000      0.081592      0.208703
      2.00932     -6.26569     31.54268         0.000000      0.085148      0.208358
      2.00932     -7.99642     35.42018         0.000000      0.086727      0.206401
      0.00000    -10.18495     22.81830         0.000000      0.668904     -0.978844
      2.00932     -7.14781     21.84892         0.000000      0.905366     -1.724109
      0.00000     -5.84139     24.75705         0.000000      0.232229     -0.269234
      2.00932     -2.80425     23.78767        -0.000000      0.554456     -0.692224
      0.00000    -11.91568     26.69580         0.000000      0.108052      0.196109
      2.00932     -8.87853     25.72643        -0.000000      0.075131      0.156242
      0.00000     -7.57211     28.63455        -0.000000      0.074870      0.210894
      2.00932     -4.53497     27.66518        -0.000000      0.095635      0.216992
      0.00000    -13.64640     30.57330        -0.000000      0.089657      0.206465
      2.00932    -10.60926     29.60393         0.000000      0.086657      0.201789
      0.00000     -9.30284     32.51205         0.000000      0.085126      0.206187
      0.00000    -14.49501     44.14455        -0.000000      0.794190     -1.413023
      0.00000    -15.37712     34.45080        -0.000000      0.085851      0.207133
      2.00932    -12.33998     33.48143         0.000000      0.086328      0.205911
      0.00000    -11.03356     36.38955        -0.000000      0.087101      0.203920
      0.00000    -17.10785     38.32830        -0.000000      0.090517      0.203149
      2.00932    -11.45786     43.17518        -0.000000      0.464011     -0.210652
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     13.668962      6.096112


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -477.55610056 eV

  energy  without entropy=     -477.55610056  energy(sigma->0) =     -477.55610056
 


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


    POTLOK:  cpu time      1.1233: real time      1.1298


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


 writing wavefunctions
     LOOP+:  cpu time   4937.7546: real time   4979.5117
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     Tetrahedron method does not include variations of the Fermi             |
|     occupations, so forces and stress will be inaccurate. We suggest        |
|     using a different smearing scheme ISMEAR = 1 or 2 for metals in         |
|     relaxations.                                                            |
|                                                                             |
 -----------------------------------------------------------------------------

    4ORBIT:  cpu time      0.0000: real time      0.0000
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -4.650619;  240.034800 electrons
         Band energy:-0.296725E+04;  BLOECHL correction:   -0.001718

 total amount of memory used by VASP MPI-rank0   593051. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     120637. kBytes
   fftplans  :      73215. kBytes
   grid      :     127132. kBytes
   one-center:         55. kBytes
   wavefun   :     242012. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     5028.429
                            User time (sec):     4924.499
                          System time (sec):      103.929
                         Elapsed time (sec):     5071.284
  
                   Maximum memory used (kb):     1186956.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      1325932
                          Major page faults:          114
                 Voluntary context switches:         1282
