 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.23  07:45:57
 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  0.660-  35 1.09  52 1.16
   2  0.000  0.000  0.602-  38 1.09  71 1.16
   3  0.250  0.500  0.645-  39 1.09  49 1.16
   4  0.000  0.000  0.485-  32 1.09  64 1.16
   5  0.250  0.500  0.471-  34 1.09  65 1.16
   6  0.000  0.000  0.427-  33 1.09  60 1.16
   7  0.250  0.500  0.529-  25 1.09  69 1.16
   8  0.750  0.500  0.442-  40 1.09  63 1.16
   9  0.500  0.000  0.398-  41 1.09  58 1.16
  10  0.500  0.000  0.514-  30 1.09  66 1.16
  11  0.500  0.000  0.456-  43 1.09  62 1.16
  12  0.250  0.500  0.412-  44 1.09  61 1.16
  13  0.750  0.500  0.558-  27 1.09  55 1.16
  14  0.500  0.000  0.631-  48 1.09  50 1.16
  15  0.250  0.500  0.354-  36 1.09  57 1.16
  16  0.250  0.500  0.587-  37 1.09  53 1.16
  17  0.000  0.000  0.543-  29 1.09  68 1.16
  18  0.500  0.000  0.573-  26 1.09  70 1.16
  19  0.500  0.000  0.689-  47 1.09  67 1.16
  20  0.000  0.000  0.369-  45 1.09  56 1.16
  21  0.750  0.500  0.500-  28 1.09  54 1.16
  22  0.750  0.500  0.383-  46 1.09  59 1.16
  23  0.750  0.500  0.616-  31 1.09  51 1.16
  24  0.750  0.500  0.675-  42 1.09  72 1.16
  25  0.250  0.500  0.544-   7 1.09
  26  0.500  0.000  0.588-  18 1.09
  27  0.750  0.500  0.573-  13 1.09
  28  0.750  0.500  0.515-  21 1.09
  29  0.000  0.000  0.558-  17 1.09
  30  0.500  0.000  0.529-  10 1.09
  31  0.750  0.500  0.631-  23 1.09
  32  0.000  0.000  0.500-   4 1.09
  33  0.000  0.000  0.442-   6 1.09
  34  0.250  0.500  0.486-   5 1.09
  35  0.000  0.000  0.675-   1 1.09
  36  0.250  0.500  0.369-  15 1.09
  37  0.250  0.500  0.602-  16 1.09
  38  0.000  0.000  0.617-   2 1.09
  39  0.250  0.500  0.660-   3 1.09
  40  0.750  0.500  0.457-   8 1.09
  41  0.500  0.000  0.413-   9 1.09
  42  0.750  0.500  0.690-  24 1.09
  43  0.500  0.000  0.471-  11 1.09
  44  0.250  0.500  0.427-  12 1.09
  45  0.000  0.000  0.384-  20 1.09
  46  0.750  0.500  0.398-  22 1.09
  47  0.500  0.000  0.704-  19 1.09
  48  0.500  0.000  0.646-  14 1.09
  49  0.250  0.500  0.630-   3 1.16
  50  0.500  0.000  0.615-  14 1.16
  51  0.750  0.500  0.600-  23 1.16
  52  0.000  0.000  0.644-   1 1.16
  53  0.250  0.500  0.571-  16 1.16
  54  0.750  0.500  0.484-  21 1.16
  55  0.750  0.500  0.542-  13 1.16
  56  0.000  0.000  0.353-  20 1.16
  57  0.250  0.500  0.338-  15 1.16
  58  0.500  0.000  0.382-   9 1.16
  59  0.750  0.500  0.367-  22 1.16
  60  0.000  0.000  0.411-   6 1.16
  61  0.250  0.500  0.396-  12 1.16
  62  0.500  0.000  0.440-  11 1.16
  63  0.750  0.500  0.426-   8 1.16
  64  0.000  0.000  0.469-   4 1.16
  65  0.250  0.500  0.455-   5 1.16
  66  0.500  0.000  0.498-  10 1.16
  67  0.500  0.000  0.673-  19 1.16
  68  0.000  0.000  0.528-  17 1.16
  69  0.250  0.500  0.513-   7 1.16
  70  0.500  0.000  0.557-  18 1.16
  71  0.000  0.000  0.586-   2 1.16
  72  0.750  0.500  0.659-  24 1.16
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =     9.0899923174
 B/A-ratio  =     0.5232792682
 C/A-ratio  =     7.0927474018
 COS(beta)  =    -0.0359812293
  
  Lattice vectors:
  
 A1 = (   9.0899923174,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  -4.7566045276,   0.0000000000)
 A3 = (  -2.3198184935,   0.0000000000, -64.4312709137)


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 :    2785.8470

  direct lattice vectors                    reciprocal lattice vectors
     9.089992317  0.000000000  0.000000000     0.110011094  0.000000000  0.058120757
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   -34.040150776  0.000000000 64.431270914     0.000000000  0.000000000  0.015520414

  length of vectors
     9.089992317  4.756604528 72.870573872     0.124420510  0.210234001  0.015520414

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.000000000  0.660032783
     0.000000000  0.000000000  0.601762033
     0.250000000  0.500000000  0.645465096
     0.000000000  0.000000000  0.485220532
     0.250000000  0.500000000  0.470652844
     0.000000000  0.000000000  0.426949781
     0.250000000  0.500000000  0.528923595
     0.750000000  0.500000000  0.441517469
     0.500000000  0.000000000  0.397814406
     0.500000000  0.000000000  0.514355907
     0.500000000  0.000000000  0.456085157
     0.250000000  0.500000000  0.412382094
     0.750000000  0.500000000  0.558058970
     0.500000000  0.000000000  0.630897408
     0.250000000  0.500000000  0.354111343
     0.250000000  0.500000000  0.587194345
     0.000000000  0.000000000  0.543491282
     0.500000000  0.000000000  0.572626658
     0.500000000  0.000000000  0.689168159
     0.000000000  0.000000000  0.368679031
     0.750000000  0.500000000  0.499788219
     0.750000000  0.500000000  0.383246718
     0.750000000  0.500000000  0.616329721
     0.750000000  0.500000000  0.674600471
     0.250000000  0.500000000  0.543914843
     0.500000000  0.000000000  0.587617906
     0.750000000  0.500000000  0.573050219
     0.750000000  0.500000000  0.514779468
     0.000000000  0.000000000  0.558482531
     0.500000000  0.000000000  0.529347156
     0.750000000  0.500000000  0.631320969
     0.000000000  0.000000000  0.500211781
     0.000000000  0.000000000  0.441941030
     0.250000000  0.500000000  0.485644093
     0.000000000  0.000000000  0.675024032
     0.250000000  0.500000000  0.369102592
     0.250000000  0.500000000  0.602185594
     0.000000000  0.000000000  0.616753282
     0.250000000  0.500000000  0.660456344
     0.750000000  0.500000000  0.456508718
     0.500000000  0.000000000  0.412805655
     0.750000000  0.500000000  0.689591720
     0.500000000  0.000000000  0.471076405
     0.250000000  0.500000000  0.427373342
     0.000000000  0.000000000  0.383670279
     0.750000000  0.500000000  0.398237967
     0.500000000  0.000000000  0.704159407
     0.500000000  0.000000000  0.645888657
     0.250000000  0.500000000  0.629547522
     0.500000000  0.000000000  0.614979834
     0.750000000  0.500000000  0.600412147
     0.000000000  0.000000000  0.644115210
     0.250000000  0.500000000  0.571276771
     0.750000000  0.500000000  0.483870646
     0.750000000  0.500000000  0.542141396
     0.000000000  0.000000000  0.352761457
     0.250000000  0.500000000  0.338193769
     0.500000000  0.000000000  0.381896832
     0.750000000  0.500000000  0.367329145
     0.000000000  0.000000000  0.411032207
     0.250000000  0.500000000  0.396464520
     0.500000000  0.000000000  0.440167583
     0.750000000  0.500000000  0.425599895
     0.000000000  0.000000000  0.469302958
     0.250000000  0.500000000  0.454735270
     0.500000000  0.000000000  0.498438333
     0.500000000  0.000000000  0.673250585
     0.000000000  0.000000000  0.527573709
     0.250000000  0.500000000  0.513006021
     0.500000000  0.000000000  0.556709084
     0.000000000  0.000000000  0.585844459
     0.750000000  0.500000000  0.658682897

  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)
     0.022002219  0.000000000  0.011624151     0.200000000  0.000000000 -0.000000000
     0.000000000  0.042046800  0.000000000     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.015520414     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.024884102  0.042046800  0.015520414

  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
  0.022002  0.000000  0.011624      2.000000
  0.044004  0.000000  0.023248      2.000000
  0.000000  0.042047  0.000000      2.000000
  0.022002  0.042047  0.011624      4.000000
  0.044004  0.042047  0.023248      4.000000
  0.000000  0.084094  0.000000      2.000000
  0.022002  0.084094  0.011624      4.000000
  0.044004  0.084094  0.023248      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=  13937
   dimension x,y,z NGX =    90 NGY =   48 NGZ =  720
   dimension x,y,z NGXF=   180 NGYF=   96 NGZF= 1440
   support grid    NGXF=   180 NGYF=   96 NGZF= 1440
   ions per type =              24  24  24
   NGX,Y,Z   is equivalent  to a cutoff of  16.46, 16.78, 16.43 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  32.92, 33.55, 32.85 a.u.

 SYSTEM =  unknown system                          
 POSCAR =   C  H  N                                

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      1    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  900.0 eV  66.15 Ry    8.13 a.u.  22.24 11.64178.25*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=  -0.189E-26a.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.               =      38.69       261.11
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.723035  1.366339  7.112854  0.522780
  Thomas-Fermi vector in A             =   1.813150
 
 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 :     2785.85
      direct lattice vectors                 reciprocal lattice vectors
     9.089992317  0.000000000  0.000000000     0.110011094  0.000000000  0.058120757
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   -34.040150776  0.000000000 64.431270914     0.000000000  0.000000000  0.015520414

  length of vectors
     9.089992317  4.756604528 72.870573872     0.124420510  0.210234001  0.015520414


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     2785.85
      direct lattice vectors                 reciprocal lattice vectors
     9.089992317  0.000000000  0.000000000     0.110011094  0.000000000  0.058120757
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   -34.040150776  0.000000000 64.431270914     0.000000000  0.000000000  0.015520414

  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
   0.02200222  0.00000000  0.01162415       0.080
   0.04400444  0.00000000  0.02324830       0.080
   0.00000000  0.04204680  0.00000000       0.080
   0.02200222  0.04204680  0.01162415       0.160
   0.04400444  0.04204680  0.02324830       0.160
   0.00000000  0.08409360  0.00000000       0.080
   0.02200222  0.08409360  0.01162415       0.160
   0.04400444  0.08409360  0.02324830       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  0.66003278
   0.00000000  0.00000000  0.60176203
   0.25000000  0.50000000  0.64546510
   0.00000000  0.00000000  0.48522053
   0.25000000  0.50000000  0.47065284
   0.00000000  0.00000000  0.42694978
   0.25000000  0.50000000  0.52892359
   0.75000000  0.50000000  0.44151747
   0.50000000  0.00000000  0.39781441
   0.50000000  0.00000000  0.51435591
   0.50000000  0.00000000  0.45608516
   0.25000000  0.50000000  0.41238209
   0.75000000  0.50000000  0.55805897
   0.50000000  0.00000000  0.63089741
   0.25000000  0.50000000  0.35411134
   0.25000000  0.50000000  0.58719435
   0.00000000  0.00000000  0.54349128
   0.50000000  0.00000000  0.57262666
   0.50000000  0.00000000  0.68916816
   0.00000000  0.00000000  0.36867903
   0.75000000  0.50000000  0.49978822
   0.75000000  0.50000000  0.38324672
   0.75000000  0.50000000  0.61632972
   0.75000000  0.50000000  0.67460047
   0.25000000  0.50000000  0.54391484
   0.50000000  0.00000000  0.58761791
   0.75000000  0.50000000  0.57305022
   0.75000000  0.50000000  0.51477947
   0.00000000  0.00000000  0.55848253
   0.50000000  0.00000000  0.52934716
   0.75000000  0.50000000  0.63132097
   0.00000000  0.00000000  0.50021178
   0.00000000  0.00000000  0.44194103
   0.25000000  0.50000000  0.48564409
   0.00000000  0.00000000  0.67502403
   0.25000000  0.50000000  0.36910259
   0.25000000  0.50000000  0.60218559
   0.00000000  0.00000000  0.61675328
   0.25000000  0.50000000  0.66045634
   0.75000000  0.50000000  0.45650872
   0.50000000  0.00000000  0.41280565
   0.75000000  0.50000000  0.68959172
   0.50000000  0.00000000  0.47107641
   0.25000000  0.50000000  0.42737334
   0.00000000  0.00000000  0.38367028
   0.75000000  0.50000000  0.39823797
   0.50000000  0.00000000  0.70415941
   0.50000000  0.00000000  0.64588866
   0.25000000  0.50000000  0.62954752
   0.50000000  0.00000000  0.61497983
   0.75000000  0.50000000  0.60041215
   0.00000000  0.00000000  0.64411521
   0.25000000  0.50000000  0.57127677
   0.75000000  0.50000000  0.48387065
   0.75000000  0.50000000  0.54214140
   0.00000000  0.00000000  0.35276146
   0.25000000  0.50000000  0.33819377
   0.50000000  0.00000000  0.38189683
   0.75000000  0.50000000  0.36732914
   0.00000000  0.00000000  0.41103221
   0.25000000  0.50000000  0.39646452
   0.50000000  0.00000000  0.44016758
   0.75000000  0.50000000  0.42559990
   0.00000000  0.00000000  0.46930296
   0.25000000  0.50000000  0.45473527
   0.50000000  0.00000000  0.49843833
   0.50000000  0.00000000  0.67325058
   0.00000000  0.00000000  0.52757371
   0.25000000  0.50000000  0.51300602
   0.50000000  0.00000000  0.55670908
   0.00000000  0.00000000  0.58584446
   0.75000000  0.50000000  0.65868290
 
 position of ions in cartesian coordinates  (Angst):
 -22.46761546  0.00000000 42.52675108
 -20.48407033  0.00000000 38.77229257
 -19.69923110  2.37830226 41.58813645
 -16.51698006  0.00000000 31.26337554
 -13.74859570  2.37830226 30.32476091
 -14.53343493  0.00000000 27.50891703
 -15.73214083  2.37830226 34.07921943
  -8.21182698  2.37830226 28.44753166
  -8.99666620  0.00000000 25.63168777
 -12.96375647  0.00000000 33.14060480
 -10.98021134  0.00000000 29.38614628
 -11.76505057  2.37830226 26.57030240
 -12.17891724  2.37830226 35.95644868
 -16.93084674  0.00000000 40.64952182
  -9.78150543  2.37830226 22.81584389
 -17.71568597  2.37830226 37.83367794
 -18.50052520  0.00000000 35.01783405
 -14.94730161  0.00000000 36.89506331
 -18.91439187  0.00000000 44.40398034
 -12.54988980  0.00000000 23.75445851
 -10.19537211  2.37830226 32.20199017
  -6.22828184  2.37830226 24.69307314
 -14.16246238  2.37830226 39.71090720
 -16.14600751  2.37830226 43.46536571
 -16.24244520  2.37830226 35.04512463
 -15.45760597  0.00000000 37.86096852
 -12.68922161  2.37830226 36.92235389
 -10.70567647  2.37830226 33.16789537
 -19.01082956  0.00000000 35.98373926
 -13.47406084  0.00000000 34.10651000
 -14.67276674  2.37830226 40.67681240
 -17.02728443  0.00000000 32.22928074
 -15.04373930  0.00000000 28.47482223
 -14.25890007  2.37830226 31.29066612
 -22.97791983  0.00000000 43.49265629
 -10.29180980  2.37830226 23.78174909
 -18.22599033  2.37830226 38.79958314
 -20.99437470  0.00000000 39.73819777
 -20.20953547  2.37830226 42.55404166
  -8.72213134  2.37830226 29.41343686
  -9.50697057  0.00000000 26.59759297
 -16.65631188  2.37830226 44.43127091
 -11.49051570  0.00000000 30.35205149
 -12.27535493  2.37830226 27.53620760
 -13.06019416  0.00000000 24.72036372
  -6.73858621  2.37830226 25.65897835
 -19.42469624  0.00000000 45.36988554
 -17.44115110  0.00000000 41.61542703
 -19.15739449  2.37830226 40.56254694
 -16.38901013  0.00000000 39.62393231
 -13.62062576  2.37830226 38.68531768
 -21.92577885  0.00000000 41.50116157
 -17.17384936  2.37830226 36.80808843
  -9.65353550  2.37830226 31.17640066
 -11.63708063  2.37830226 34.93085917
 -12.00805318  0.00000000 22.72886900
  -9.23966882  2.37830226 21.79025437
  -8.45482959  0.00000000 24.60609826
  -5.68644523  2.37830226 23.66748363
 -13.99159832  0.00000000 26.48332751
 -11.22321395  2.37830226 25.54471289
 -10.43837472  0.00000000 28.36055677
  -7.66999036  2.37830226 27.42194214
 -15.97514345  0.00000000 30.23778603
 -13.20675909  2.37830226 29.29917140
 -12.42191986  0.00000000 32.11501529
 -18.37255526  0.00000000 43.37839083
 -17.95868858  0.00000000 33.99224454
 -15.19030422  2.37830226 33.05362991
 -14.40546499  0.00000000 35.86947380
 -19.94223372  0.00000000 37.74670306
 -15.60417090  2.37830226 42.43977620
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  170937
 k-point   2 :   0.2000 0.0000-0.0000  plane waves:  170902
 k-point   3 :   0.4000 0.0000-0.0000  plane waves:  170973
 k-point   4 :   0.0000 0.2000 0.0000  plane waves:  170827
 k-point   5 :   0.2000 0.2000-0.0000  plane waves:  170827
 k-point   6 :   0.4000 0.2000-0.0000  plane waves:  170867
 k-point   7 :   0.0000 0.4000 0.0000  plane waves:  170730
 k-point   8 :   0.2000 0.4000-0.0000  plane waves:  170672
 k-point   9 :   0.4000 0.4000-0.0000  plane waves:  170645

 maximum and minimum number of plane-waves per node :     42829    42651

 maximum number of plane-waves:    170973
 maximum index in each direction: 
   IXMAX=   22   IYMAX=   11   IZMAX=  178
   IXMIN=  -22   IYMIN=  -12   IZMIN= -178


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


 total amount of memory used by VASP MPI-rank0   616493. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     123125. kBytes
   fftplans  :      78234. kBytes
   grid      :     138091. kBytes
   one-center:         55. kBytes
   wavefun   :     246988. kBytes
 
     INWAV:  cpu time     11.7750: real time     11.8634
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 45   NGY = 23   NGZ =357
  (NGX  =180   NGY  = 96   NGZ  =***)
  gives a total of 369495 points

 initial charge density was supplied:
 number of electron     240.0000001 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         1223 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.126
 Maximum number of real-space cells 4x 7x 1
 Maximum number of reciprocal cells 2x 1x12

    FEWALD:  cpu time      0.0025: real time      0.0025


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




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


    POTLOK:  cpu time      1.1687: real time      1.1746
    SETDIJ:  cpu time      0.0067: real time      0.0067
     EDDAV:  cpu time    125.6291: real time    126.6183
 BZINTS: Fermi energy:   -4.667559;  240.000000 electrons
         Band energy:-0.296895E+04;  BLOECHL correction:   -0.003372
       DOS:  cpu time      0.0183: real time      0.0184
    CHARGE:  cpu time      4.4156: real time      4.4432
    MIXING:  cpu time      0.0427: real time      0.0430
    --------------------------------------------
      LOOP:  cpu time    131.2811: real time    132.3042

 eigenvalue-minimisations  :  3480
 total energy-change (2. order) :-0.4730623E+03  (-0.2610833E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0299692 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.011081      0.000000     -1.913775 electrons x Angstroem
 Tr[quadrupol]     -2492.196836

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185347 eV
 added-field ion interaction         37.324062 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.71540E-01    rms(broyden)= 0.71540E-01
  rms(prec ) = 0.91225E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.19221482
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275813.91658936
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31470341
  PAW double counting   =     21597.69507143   -21647.46609318
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2968.95146916
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.06230275 eV

  energy without entropy =     -473.06230275  energy(sigma->0) =     -473.06230275


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




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


    POTLOK:  cpu time      1.1526: real time      1.1607
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time    141.1344: real time    142.3129
 BZINTS: Fermi energy:   -4.474773;  240.000000 electrons
         Band energy:-0.296779E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0074: real time      0.0074
    CHARGE:  cpu time      4.3725: real time      4.4013
    MIXING:  cpu time      0.0438: real time      0.0440
    --------------------------------------------
      LOOP:  cpu time    146.7165: real time    147.9323

 eigenvalue-minimisations  :  4024
 total energy-change (2. order) :-0.8353649E+00  (-0.1533638E+00)
 number of electron     240.0000000 magnetization 
 augmentation part        6.8863571 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.038320      0.000000     -1.965334 electrons x Angstroem
 Tr[quadrupol]     -2492.389038

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.195468 eV
 added-field ion interaction         38.329592 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10310E+01    rms(broyden)= 0.10310E+01
  rms(prec ) = 0.12989E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0550
  0.0550

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       130.18762423
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275817.03594684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.45287087
  PAW double counting   =     21606.50378597   -21656.28592151
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2967.78993967
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.89766765 eV

  energy without entropy =     -473.89766765  energy(sigma->0) =     -473.89766765


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




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


    POTLOK:  cpu time      1.1531: real time      1.1601
    SETDIJ:  cpu time      0.0083: real time      0.0083
     EDDAV:  cpu time    131.2459: real time    132.3533
 BZINTS: Fermi energy:   -4.643997;  240.000000 electrons
         Band energy:-0.296828E+04;  BLOECHL correction:   -0.004388
       DOS:  cpu time      0.0153: real time      0.0154
    CHARGE:  cpu time      4.4069: real time      4.4406
    MIXING:  cpu time      0.0442: real time      0.0444
    --------------------------------------------
      LOOP:  cpu time    136.8737: real time    138.0221

 eigenvalue-minimisations  :  3664
 total energy-change (2. order) : 0.7554828E+00  (-0.3427857E-02)
 number of electron     240.0000000 magnetization 
 augmentation part        6.9578800 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.015822      0.000000     -1.922749 electrons x Angstroem
 Tr[quadrupol]     -2492.258919

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.187089 eV
 added-field ion interaction         37.499076 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41743E+00    rms(broyden)= 0.41743E+00
  rms(prec ) = 0.51821E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0680
  0.0680  0.0680

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.36548683
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275814.85940631
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.33971268
  PAW double counting   =     21599.72665497   -21649.50098073
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2968.28351159
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.14218485 eV

  energy without entropy =     -473.14218485  energy(sigma->0) =     -473.14218485


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




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


    POTLOK:  cpu time      1.1524: real time      1.1591
    SETDIJ:  cpu time      0.0062: real time      0.0062
     EDDAV:  cpu time    131.0618: real time    132.1140
 BZINTS: Fermi energy:   -4.662040;  240.000000 electrons
         Band energy:-0.296888E+04;  BLOECHL correction:   -0.002224
       DOS:  cpu time      0.0173: real time      0.0174
    CHARGE:  cpu time      4.3991: real time      4.4279
    MIXING:  cpu time      0.0447: real time      0.0450
    --------------------------------------------
      LOOP:  cpu time    136.6815: real time    137.7695

 eigenvalue-minimisations  :  3624
 total energy-change (2. order) : 0.7964103E-01  (-0.1921650E-01)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0188920 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.011773      0.000000     -1.915087 electrons x Angstroem
 Tr[quadrupol]     -2492.202944

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185601 eV
 added-field ion interaction         37.349635 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35372E-01    rms(broyden)= 0.35350E-01
  rms(prec ) = 0.36465E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1883
  0.4306  0.0671  0.0671

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.21753437
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275814.00978202
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31576168
  PAW double counting   =     21598.01988759   -21647.79178404
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2968.88402070
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.06254382 eV

  energy without entropy =     -473.06254382  energy(sigma->0) =     -473.06254382


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




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


    POTLOK:  cpu time      1.1527: real time      1.1592
    SETDIJ:  cpu time      0.0094: real time      0.0094
     EDDAV:  cpu time    119.0310: real time    120.0255
 BZINTS: Fermi energy:   -4.661338;  240.000000 electrons
         Band energy:-0.296872E+04;  BLOECHL correction:   -0.002232
       DOS:  cpu time      0.0179: real time      0.0180
    CHARGE:  cpu time      4.4088: real time      4.4468
    MIXING:  cpu time      0.0450: real time      0.0454
    --------------------------------------------
      LOOP:  cpu time    124.6648: real time    125.7043

 eigenvalue-minimisations  :  3280
 total energy-change (2. order) : 0.4536324E-03  (-0.4447919E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0155032 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.012476      0.000000     -1.916417 electrons x Angstroem
 Tr[quadrupol]     -2492.214184

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185859 eV
 added-field ion interaction         37.375581 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27170E-01    rms(broyden)= 0.27169E-01
  rms(prec ) = 0.33102E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1414
  0.4308  0.0671  0.0671  0.0005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.24322238
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275814.20365938
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.32134537
  PAW double counting   =     21598.22012938   -21647.99250060
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2968.72048664
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.06209019 eV

  energy without entropy =     -473.06209019  energy(sigma->0) =     -473.06209019


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




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


    POTLOK:  cpu time      1.1513: real time      1.1594
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time    126.8944: real time    127.9581
 BZINTS: Fermi energy:   -4.663003;  240.000000 electrons
         Band energy:-0.296875E+04;  BLOECHL correction:   -0.002326
       DOS:  cpu time      0.0180: real time      0.0181
    CHARGE:  cpu time      4.3981: real time      4.4301
    MIXING:  cpu time      0.0468: real time      0.0470
    --------------------------------------------
      LOOP:  cpu time    132.5145: real time    133.6186

 eigenvalue-minimisations  :  3496
 total energy-change (2. order) : 0.2980737E-03  (-0.5090335E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0169884 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.012325      0.000000     -1.916131 electrons x Angstroem
 Tr[quadrupol]     -2492.213803

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185803 eV
 added-field ion interaction         37.369993 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19739E-01    rms(broyden)= 0.19739E-01
  rms(prec ) = 0.23091E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3022
  0.4739  0.4739  0.4301  0.0667  0.0667

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.23768915
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275814.16481549
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31892181
  PAW double counting   =     21598.05274658   -21647.82469955
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2968.75149391
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.06179211 eV

  energy without entropy =     -473.06179211  energy(sigma->0) =     -473.06179211


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




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


    POTLOK:  cpu time      1.1533: real time      1.1597
    SETDIJ:  cpu time      0.0071: real time      0.0071
     EDDAV:  cpu time    119.1713: real time    120.1494
 BZINTS: Fermi energy:   -4.663247;  240.000000 electrons
         Band energy:-0.296868E+04;  BLOECHL correction:   -0.002474
       DOS:  cpu time      0.0182: real time      0.0183
    CHARGE:  cpu time      4.3956: real time      4.4345
    MIXING:  cpu time      0.0464: real time      0.0466
    --------------------------------------------
      LOOP:  cpu time    124.7919: real time    125.8156

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) : 0.1842489E-03  (-0.1293401E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0167799 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.012434      0.000000     -1.916338 electrons x Angstroem
 Tr[quadrupol]     -2492.218264

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185843 eV
 added-field ion interaction         37.374036 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18430E-01    rms(broyden)= 0.18430E-01
  rms(prec ) = 0.22322E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5034
  1.0206  1.0206  0.0666  0.0666  0.4525  0.3934

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.24169262
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275814.24355196
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31986973
  PAW double counting   =     21598.08096172   -21647.85285085
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2968.67758843
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.06160786 eV

  energy without entropy =     -473.06160786  energy(sigma->0) =     -473.06160786


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




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


    POTLOK:  cpu time      1.1502: real time      1.1582
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time    119.5652: real time    120.5599
 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:   -4.663891;  239.952721 electrons
         Band energy:-0.296831E+04;  BLOECHL correction:   -0.003240
       DOS:  cpu time      0.0129: real time      0.0129
    CHARGE:  cpu time      4.4163: real time      4.4447
    MIXING:  cpu time      0.0483: real time      0.0486
    --------------------------------------------
      LOOP:  cpu time    125.1988: real time    126.2303

 eigenvalue-minimisations  :  3272
 total energy-change (2. order) :-0.1127719E-02  (-0.9253458E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0280198 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.012565      0.000000     -1.916585 electrons x Angstroem
 Tr[quadrupol]     -2492.229117

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185891 eV
 added-field ion interaction         37.378857 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.72864E-01    rms(broyden)= 0.72863E-01
  rms(prec ) = 0.91162E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4635
  0.8711  0.8711  0.6787  0.0666  0.0666  0.3453  0.3453

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.24646503
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275814.39381195
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31967580
  PAW double counting   =     21598.00830532   -21647.77991890
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2968.53331018
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.06273558 eV

  energy without entropy =     -473.06273558  energy(sigma->0) =     -473.06273558


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




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


    POTLOK:  cpu time      1.1507: real time      1.1602
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time    110.5995: real time    111.4890
 BZINTS: Fermi energy:   -4.663877;  240.000000 electrons
         Band energy:-0.296866E+04;  BLOECHL correction:   -0.002394
       DOS:  cpu time      0.0188: real time      0.0189
    CHARGE:  cpu time      4.4079: real time      4.4373
    MIXING:  cpu time      0.0478: real time      0.0483
    --------------------------------------------
      LOOP:  cpu time    116.2307: real time    117.1596

 eigenvalue-minimisations  :  2952
 total energy-change (2. order) : 0.1060659E-02  (-0.1190313E-02)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0167034 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.012649      0.000000     -1.916744 electrons x Angstroem
 Tr[quadrupol]     -2492.223998

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185922 eV
 added-field ion interaction         37.381953 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17727E-01    rms(broyden)= 0.17725E-01
  rms(prec ) = 0.22210E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5119
  0.9521  0.9521  0.9123  0.0666  0.0666  0.4252  0.4252  0.2950

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.24953080
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275814.26959117
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31761289
  PAW double counting   =     21597.93771639   -21647.70919536
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2968.65760778
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.06167492 eV

  energy without entropy =     -473.06167492  energy(sigma->0) =     -473.06167492


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




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


    POTLOK:  cpu time      1.1481: real time      1.1589
    SETDIJ:  cpu time      0.0067: real time      0.0067
     EDDAV:  cpu time    104.9054: real time    105.7712
 BZINTS: Fermi energy:   -4.664204;  240.000000 electrons
         Band energy:-0.296861E+04;  BLOECHL correction:   -0.002437
       DOS:  cpu time      0.0186: real time      0.0186
    CHARGE:  cpu time      4.4023: real time      4.4402
    MIXING:  cpu time      0.0490: real time      0.0493
    --------------------------------------------
      LOOP:  cpu time    110.5302: real time    111.4450

 eigenvalue-minimisations  :  2752
 total energy-change (2. order) : 0.9239251E-04  (-0.4112385E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0169295 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.012724      0.000000     -1.916885 electrons x Angstroem
 Tr[quadrupol]     -2492.228795

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185950 eV
 added-field ion interaction         37.384715 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16292E-01    rms(broyden)= 0.16292E-01
  rms(prec ) = 0.20500E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5948
  1.3393  1.3393  0.0666  0.0666  0.7103  0.5557  0.5557  0.3597  0.3597

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.25226477
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275814.32165995
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31674019
  PAW double counting   =     21597.81879704   -21647.59016888
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2968.60741500
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.06158253 eV

  energy without entropy =     -473.06158253  energy(sigma->0) =     -473.06158253


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




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


    POTLOK:  cpu time      1.1517: real time      1.1585
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time    107.6564: real time    108.5353
 BZINTS: Fermi energy:   -4.664444;  240.000000 electrons
         Band energy:-0.296857E+04;  BLOECHL correction:   -0.002449
       DOS:  cpu time      0.0184: real time      0.0185
    CHARGE:  cpu time      4.4155: real time      4.4430
    MIXING:  cpu time      0.0520: real time      0.0522
    --------------------------------------------
      LOOP:  cpu time    113.3000: real time    114.2134

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.6479160E-04  (-0.1261453E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0171283 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.012765      0.000000     -1.916964 electrons x Angstroem
 Tr[quadrupol]     -2492.232500

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185965 eV
 added-field ion interaction         37.386254 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14743E-01    rms(broyden)= 0.14743E-01
  rms(prec ) = 0.18645E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6466
  1.5593  1.5593  0.8125  0.6339  0.6339  0.0666  0.0666  0.3778  0.3778  0.3779

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.25378915
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275814.36103621
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31619408
  PAW double counting   =     21597.70054912   -21647.47188276
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2968.56899041
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.06151774 eV

  energy without entropy =     -473.06151774  energy(sigma->0) =     -473.06151774


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




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


    POTLOK:  cpu time      1.1528: real time      1.1601
    SETDIJ:  cpu time      0.0073: real time      0.0073
     EDDAV:  cpu time    105.6728: real time    106.5312
 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:   -4.664523;  239.929674 electrons
         Band energy:-0.296822E+04;  BLOECHL correction:   -0.003005
       DOS:  cpu time      0.0133: real time      0.0133
    CHARGE:  cpu time      4.4029: real time      4.4338
    MIXING:  cpu time      0.0512: real time      0.0515
    --------------------------------------------
      LOOP:  cpu time    111.3004: real time    112.1973

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.4868826E-03  (-0.4915949E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0185131 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.012758      0.000000     -1.916950 electrons x Angstroem
 Tr[quadrupol]     -2492.234036

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185962 eV
 added-field ion interaction         37.385982 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53448E-02    rms(broyden)= 0.53447E-02
  rms(prec ) = 0.61331E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6481
  1.8117  1.8117  0.7207  0.7207  0.0666  0.0666  0.5208  0.5208  0.3584  0.3584
  0.1730

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.25351953
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275814.37902466
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31595478
  PAW double counting   =     21597.65175934   -21647.42307861
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2968.55099431
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.06200462 eV

  energy without entropy =     -473.06200462  energy(sigma->0) =     -473.06200462


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




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


    POTLOK:  cpu time      1.1507: real time      1.1588
    SETDIJ:  cpu time      0.0084: real time      0.0084
     EDDAV:  cpu time    101.1268: real time    101.9795
 BZINTS: Fermi energy:   -4.664183;  240.000000 electrons
         Band energy:-0.296852E+04;  BLOECHL correction:   -0.003035
       DOS:  cpu time      0.0192: real time      0.0193
    CHARGE:  cpu time      4.4234: real time      4.4547
    MIXING:  cpu time      0.0537: real time      0.0539
    --------------------------------------------
      LOOP:  cpu time    106.7823: real time    107.6747

 eigenvalue-minimisations  :  2608
 total energy-change (2. order) :-0.1685399E-04  (-0.5233643E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0210873 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.012782      0.000000     -1.916996 electrons x Angstroem
 Tr[quadrupol]     -2492.236619

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185971 eV
 added-field ion interaction         37.386881 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18488E-01    rms(broyden)= 0.18488E-01
  rms(prec ) = 0.23040E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6311
  1.8719  1.8719  0.7820  0.7820  0.0666  0.0666  0.4816  0.4816  0.3642  0.3642
  0.2205  0.2205

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.25440924
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275814.40954671
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31574793
  PAW double counting   =     21597.59737936   -21647.36866673
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2968.52120386
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.06202148 eV

  energy without entropy =     -473.06202148  energy(sigma->0) =     -473.06202148


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




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


    POTLOK:  cpu time      1.1518: real time      1.1602
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     97.1541: real time     97.9402
 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:   -4.664438;  240.071074 electrons
         Band energy:-0.296886E+04;  BLOECHL correction:   -0.002453
       DOS:  cpu time      0.0123: real time      0.0123
    CHARGE:  cpu time      4.4027: real time      4.4313
    MIXING:  cpu time      0.0548: real time      0.0551
    --------------------------------------------
      LOOP:  cpu time    102.7816: real time    103.6052

 eigenvalue-minimisations  :  2472
 total energy-change (2. order) : 0.5850706E-03  (-0.3213392E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0197324 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.012791      0.000000     -1.917013 electrons x Angstroem
 Tr[quadrupol]     -2492.237109

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185974 eV
 added-field ion interaction         37.387196 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.71814E-02    rms(broyden)= 0.71814E-02
  rms(prec ) = 0.87560E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6916
  2.1211  2.1211  0.7792  0.7792  0.7596  0.0666  0.0666  0.5335  0.5335  0.3688
  0.3688  0.2466  0.2466

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.25472133
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275814.40552842
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31540297
  PAW double counting   =     21597.55821637   -21647.32943403
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2968.52467393
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.06143641 eV

  energy without entropy =     -473.06143641  energy(sigma->0) =     -473.06143641


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




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


    POTLOK:  cpu time      1.1515: real time      1.1577
    SETDIJ:  cpu time      0.0061: real time      0.0061
     EDDAV:  cpu time    107.5535: real time    108.8788
 BZINTS: Fermi energy:   -4.664930;  240.000000 electrons
         Band energy:-0.296853E+04;  BLOECHL correction:   -0.002463
       DOS:  cpu time      0.0193: real time      0.0194
    CHARGE:  cpu time      4.4121: real time      4.4458
    MIXING:  cpu time      0.0568: real time      0.0571
    --------------------------------------------
      LOOP:  cpu time    113.1991: real time    114.5647

 eigenvalue-minimisations  :  2840
 total energy-change (2. order) :-0.6993161E-04  (-0.8915446E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0174921 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.012772      0.000000     -1.916977 electrons x Angstroem
 Tr[quadrupol]     -2492.237551

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185967 eV
 added-field ion interaction         37.386498 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13454E-01    rms(broyden)= 0.13454E-01
  rms(prec ) = 0.16808E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7726
  2.5733  2.5733  1.0478  0.8136  0.8136  0.5808  0.5808  0.0666  0.0666  0.4687
  0.3736  0.3736  0.2420  0.2420

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.25403068
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275814.39512009
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31479231
  PAW double counting   =     21597.49488586   -21647.26608171
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2968.53387269
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.06150634 eV

  energy without entropy =     -473.06150634  energy(sigma->0) =     -473.06150634


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




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


    POTLOK:  cpu time      1.1505: real time      1.1578
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     97.9985: real time     98.7760
 BZINTS: Fermi energy:   -4.664925;  240.000000 electrons
         Band energy:-0.296852E+04;  BLOECHL correction:   -0.002460
       DOS:  cpu time      0.0179: real time      0.0179
    CHARGE:  cpu time      4.4157: real time      4.4439
    MIXING:  cpu time      0.0588: real time      0.0591
    --------------------------------------------
      LOOP:  cpu time    103.6472: real time    104.4606

 eigenvalue-minimisations  :  2512
 total energy-change (2. order) :-0.4000329E-05  (-0.2235459E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0174735 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.012791      0.000000     -1.917013 electrons x Angstroem
 Tr[quadrupol]     -2492.239371

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185974 eV
 added-field ion interaction         37.387198 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13553E-01    rms(broyden)= 0.13553E-01
  rms(prec ) = 0.16942E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7848
  2.6327  2.6327  1.0830  0.8440  0.8440  0.6730  0.6730  0.0666  0.0666  0.5124
  0.5124  0.3706  0.3706  0.2449  0.2449

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.25472362
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275814.41305319
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31468508
  PAW double counting   =     21597.47031274   -21647.24152327
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2968.51651461
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.06151034 eV

  energy without entropy =     -473.06151034  energy(sigma->0) =     -473.06151034


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




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


    POTLOK:  cpu time      1.1514: real time      1.1604
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     96.2279: real time     97.0439
 BZINTS: Fermi energy:   -4.665021;  240.000000 electrons
         Band energy:-0.296848E+04;  BLOECHL correction:   -0.002466
       DOS:  cpu time      0.0192: real time      0.0193
    CHARGE:  cpu time      4.4258: real time      4.4607
    MIXING:  cpu time      0.0591: real time      0.0595
    --------------------------------------------
      LOOP:  cpu time    101.8894: real time    102.7498

 eigenvalue-minimisations  :  2416
 total energy-change (2. order) : 0.1590899E-04  (-0.1732768E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0174999 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.012823      0.000000     -1.917073 electrons x Angstroem
 Tr[quadrupol]     -2492.242686

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185986 eV
 added-field ion interaction         37.388378 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13234E-01    rms(broyden)= 0.13234E-01
  rms(prec ) = 0.16603E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8224
  2.7992  2.7992  0.9784  0.9784  0.9833  0.7922  0.7922  0.0666  0.0666  0.5698
  0.5698  0.5299  0.3718  0.3718  0.2448  0.2448

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.25589150
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275814.44815936
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31455774
  PAW double counting   =     21597.44341299   -21647.21464001
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2968.48241659
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.06149443 eV

  energy without entropy =     -473.06149443  energy(sigma->0) =     -473.06149443


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




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


    POTLOK:  cpu time      1.1470: real time      1.1569
    SETDIJ:  cpu time      0.0066: real time      0.0066
     EDDAV:  cpu time     99.9662: real time    100.8226
 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:   -4.664923;  239.954929 electrons
         Band energy:-0.296824E+04;  BLOECHL correction:   -0.003002
       DOS:  cpu time      0.0136: real time      0.0137
    CHARGE:  cpu time      4.4189: real time      4.4513
    MIXING:  cpu time      0.0615: real time      0.0621
    --------------------------------------------
      LOOP:  cpu time    105.6138: real time    106.5133

 eigenvalue-minimisations  :  2528
 total energy-change (2. order) :-0.4998112E-03  (-0.2085500E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0196086 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.012839      0.000000     -1.917104 electrons x Angstroem
 Tr[quadrupol]     -2492.245730

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185992 eV
 added-field ion interaction         37.388979 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43170E-02    rms(broyden)= 0.43165E-02
  rms(prec ) = 0.55189E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8302
  3.2026  1.8416  1.8416  1.0756  1.0756  0.7506  0.7506  0.0666  0.0666  0.6064
  0.6064  0.4975  0.4975  0.3719  0.3719  0.2447  0.2447

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.25648680
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275814.48103783
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31442265
  PAW double counting   =     21597.41971244   -21647.19095098
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2968.45048661
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.06199424 eV

  energy without entropy =     -473.06199424  energy(sigma->0) =     -473.06199424


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




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


    POTLOK:  cpu time      1.1496: real time      1.1583
    SETDIJ:  cpu time      0.0059: real time      0.0061
     EDDAV:  cpu time     91.3823: real time     92.1402
 BZINTS: Fermi energy:   -4.665196;  240.000000 electrons
         Band energy:-0.296844E+04;  BLOECHL correction:   -0.002471
       DOS:  cpu time      0.0175: real time      0.0176
    CHARGE:  cpu time      4.4294: real time      4.4624
    MIXING:  cpu time      0.0636: real time      0.0639
    --------------------------------------------
      LOOP:  cpu time     97.0484: real time     97.8484

 eigenvalue-minimisations  :  2280
 total energy-change (2. order) : 0.5043243E-03  (-0.6904897E-07)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0175234 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.012867      0.000000     -1.917156 electrons x Angstroem
 Tr[quadrupol]     -2492.247618

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.186002 eV
 added-field ion interaction         37.389995 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12977E-01    rms(broyden)= 0.12977E-01
  rms(prec ) = 0.16312E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8487
  3.6170  1.6864  1.6864  1.2559  1.2559  0.7893  0.7893  0.6969  0.6969  0.5546
  0.5546  0.0666  0.0666  0.3710  0.3710  0.2448  0.2448  0.3277

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.25749269
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275814.49659083
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31430066
  PAW double counting   =     21597.41045841   -21647.18168453
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2968.43532563
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.06148992 eV

  energy without entropy =     -473.06148992  energy(sigma->0) =     -473.06148992


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




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


    POTLOK:  cpu time      1.1505: real time      1.1587
    SETDIJ:  cpu time      0.0104: real time      0.0105
     EDDAV:  cpu time     86.5329: real time     87.2419
 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:   -4.665116;  240.018074 electrons
         Band energy:-0.296850E+04;  BLOECHL correction:   -0.002471
       DOS:  cpu time      0.0136: real time      0.0137
    CHARGE:  cpu time      4.4059: real time      4.4359
    MIXING:  cpu time      0.0661: real time      0.0666
    --------------------------------------------
      LOOP:  cpu time     92.1795: real time     92.9271

 eigenvalue-minimisations  :  2096
 total energy-change (2. order) : 0.1705575E-04  (-0.3511201E-07)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0181278 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.012871      0.000000     -1.917164 electrons x Angstroem
 Tr[quadrupol]     -2492.248960

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.186004 eV
 added-field ion interaction         37.390150 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.77852E-02    rms(broyden)= 0.77852E-02
  rms(prec ) = 0.97944E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8918
  4.1476  1.9374  1.9374  1.1637  1.1637  0.8521  0.8521  0.6419  0.6419  0.0666
  0.0666  0.5868  0.5868  0.5921  0.4743  0.3719  0.3719  0.2448  0.2448

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.25764622
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275814.51167523
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31430511
  PAW double counting   =     21597.41215507   -21647.18339640
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2968.42036694
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.06147286 eV

  energy without entropy =     -473.06147286  energy(sigma->0) =     -473.06147286


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




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


    POTLOK:  cpu time      1.1499: real time      1.1569
    SETDIJ:  cpu time      0.0078: real time      0.0078
     EDDAV:  cpu time     90.0925: real time     90.8421
 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:   -4.664999;  239.957993 electrons
         Band energy:-0.296821E+04;  BLOECHL correction:   -0.003004
       DOS:  cpu time      0.0140: real time      0.0141
    CHARGE:  cpu time      4.4207: real time      4.4534
    MIXING:  cpu time      0.0693: real time      0.0697
    --------------------------------------------
      LOOP:  cpu time     95.7542: real time     96.5439

 eigenvalue-minimisations  :  2224
 total energy-change (2. order) :-0.5225072E-03  (-0.1563589E-07)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0196978 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.012874      0.000000     -1.917170 electrons x Angstroem
 Tr[quadrupol]     -2492.250172

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.186005 eV
 added-field ion interaction         37.390257 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51770E-02    rms(broyden)= 0.51768E-02
  rms(prec ) = 0.65832E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9132
  4.3098  1.8836  1.8836  1.4559  1.4559  0.8147  0.8147  0.8194  0.8194  0.0666
  0.0666  0.5807  0.5807  0.4942  0.4942  0.4910  0.3720  0.3720  0.2448  0.2448

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.25775210
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275814.52582162
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31434353
  PAW double counting   =     21597.41118049   -21647.18243764
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2968.40687152
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.06199537 eV

  energy without entropy =     -473.06199537  energy(sigma->0) =     -473.06199537


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




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


    POTLOK:  cpu time      1.1488: real time      1.1567
    SETDIJ:  cpu time      0.0076: real time      0.0076
     EDDAV:  cpu time     86.8904: real time     87.6606
 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:   -4.665105;  239.947235 electrons
         Band energy:-0.296815E+04;  BLOECHL correction:   -0.003003
       DOS:  cpu time      0.0135: real time      0.0135
    CHARGE:  cpu time      4.3951: real time      4.4266
    MIXING:  cpu time      0.0711: real time      0.0714
    --------------------------------------------
      LOOP:  cpu time     92.5265: real time     93.3365

 eigenvalue-minimisations  :  2104
 total energy-change (2. order) :-0.6908620E-05  (-0.2138144E-07)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0193267 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.012894      0.000000     -1.917207 electrons x Angstroem
 Tr[quadrupol]     -2492.251830

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.186012 eV
 added-field ion interaction         37.390991 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22209E-02    rms(broyden)= 0.22209E-02
  rms(prec ) = 0.27911E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9797
  4.9390  2.3549  2.3549  1.3307  1.3307  0.8938  0.8938  0.8475  0.8475  0.6154
  0.6154  0.5949  0.5655  0.5655  0.0666  0.0666  0.4584  0.3719  0.3719  0.2448
  0.2448

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.25847890
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275814.54165423
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31431770
  PAW double counting   =     21597.40500162   -21647.17625063
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2968.39175495
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.06200228 eV

  energy without entropy =     -473.06200228  energy(sigma->0) =     -473.06200228


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




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


    POTLOK:  cpu time      1.1505: real time      1.1571
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     87.2736: real time     88.0147
 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:   -4.665144;  239.947497 electrons
         Band energy:-0.296813E+04;  BLOECHL correction:   -0.003002
       DOS:  cpu time      0.0141: real time      0.0142
    --------------------------------------------
      LOOP:  cpu time     88.4441: real time     89.1918

 eigenvalue-minimisations  :  2104
 total energy-change (2. order) :-0.9585492E-06  (-0.1265979E-07)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0193267 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.012910      0.000000     -1.917238 electrons x Angstroem
 Tr[quadrupol]     -2492.253499

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.186018 eV
 added-field ion interaction         37.391599 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       129.25908073
  Ewald energy   TEWEN  =    267195.50948291
  -Hartree energ DENC   =   -275814.55831121
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.31430817
  PAW double counting   =     21597.40143642   -21647.17268014
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2968.37569651
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -473.06200323 eV

  energy without entropy =     -473.06200323  energy(sigma->0) =     -473.06200323


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




 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 -63.0198       2 -61.5158       3 -62.7907       4 -58.7955       5 -58.4686
       6 -57.4678       7 -59.8136       8 -57.7524       9 -56.5847      10 -59.4762
      11 -58.1203      12 -57.1909      13 -60.4919      14 -62.1087      15 -56.5212
      16 -61.1727      17 -60.1527      18 -60.8227      19 -63.0798      20 -56.5536
      21 -59.1347      22 -56.4011      23 -61.8431      24 -63.2865      25 -43.8195
      26 -44.8223      27 -44.4982      28 -43.1421      29 -44.1599      30 -43.4815
      31 -45.8426      32 -42.8025      33 -41.4601      34 -42.4711      35 -47.1981
      36 -40.1283      37 -45.1901      38 -45.5250      39 -46.9174      40 -41.7694
      41 -40.6765      42 -47.4222      43 -42.1282      44 -41.1668      45 -40.3037
      46 -40.3594      47 -47.2933      48 -46.0484      49 -76.2475      50 -75.7027
      51 -75.4252      52 -76.4913      53 -74.7508      54 -72.7163      55 -74.0738
      56 -70.1556      57 -70.1072      58 -70.2103      59 -70.0044      60 -71.0543
      61 -70.7748      62 -71.7012      63 -71.3361      64 -72.3778      65 -72.0507
      66 -73.0581      67 -76.5787      68 -73.7343      69 -73.3954      70 -74.4058
      71 -75.0969      72 -76.7587
 
 
 
 E-fermi :  -4.6651     XC(G=0):  -2.8629     alpha+bet : -1.6948

 Fermi energy:        -4.6651435733

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.9314      2.00000
      2     -25.7936      2.00000
      3     -25.6581      2.00000
      4     -25.3749      2.00000
      5     -24.8475      2.00000
      6     -24.5643      2.00000
      7     -24.2368      2.00000
      8     -23.8901      2.00000
      9     -23.5456      2.00000
     10     -23.2132      2.00000
     11     -22.8738      2.00000
     12     -22.5349      2.00000
     13     -22.1976      2.00000
     14     -21.8562      2.00000
     15     -21.5169      2.00000
     16     -21.1893      2.00000
     17     -20.8422      2.00000
     18     -20.4752      2.00000
     19     -20.1864      2.00000
     20     -19.9076      2.00000
     21     -19.3322      2.00000
     22     -19.2594      2.00000
     23     -19.1826      2.00000
     24     -19.0929      2.00000
     25     -17.6508      2.00000
     26     -17.5244      2.00000
     27     -17.4140      2.00000
     28     -17.1574      2.00000
     29     -16.5417      2.00000
     30     -16.3205      2.00000
     31     -16.0032      2.00000
     32     -15.6648      2.00000
     33     -15.3007      2.00000
     34     -14.9774      2.00000
     35     -14.6394      2.00000
     36     -14.2996      2.00000
     37     -13.9610      2.00000
     38     -13.6215      2.00000
     39     -13.2823      2.00000
     40     -12.9519      2.00000
     41     -12.6065      2.00000
     42     -12.3347      2.00000
     43     -12.2592      2.00000
     44     -12.2461      2.00000
     45     -12.1168      2.00000
     46     -12.0155      2.00000
     47     -11.9433      2.00000
     48     -11.9161      2.00000
     49     -11.8157      2.00000
     50     -11.7323      2.00000
     51     -11.6828      2.00000
     52     -11.6537      2.00000
     53     -11.6388      2.00000
     54     -11.5667      2.00000
     55     -11.2736      2.00000
     56     -11.2456      2.00000
     57     -11.1507      2.00000
     58     -11.1178      2.00000
     59     -10.8775      2.00000
     60     -10.8517      2.00000
     61     -10.8145      2.00000
     62     -10.7851      2.00000
     63     -10.7678      2.00000
     64     -10.6041      2.00000
     65     -10.5481      2.00000
     66     -10.5199      2.00000
     67     -10.4774      2.00000
     68     -10.2073      2.00000
     69     -10.1994      2.00000
     70     -10.1467      2.00000
     71      -9.8560      2.00000
     72      -9.8530      2.00000
     73      -9.8007      2.00000
     74      -9.5231      2.00000
     75      -9.5115      2.00000
     76      -9.4597      2.00000
     77      -9.1850      2.00000
     78      -9.1757      2.00000
     79      -9.1248      2.00000
     80      -8.8477      2.00000
     81      -8.8375      2.00000
     82      -8.7859      2.00000
     83      -8.5072      2.00000
     84      -8.4987      2.00000
     85      -8.4470      2.00000
     86      -8.1638      2.00000
     87      -8.1606      2.00000
     88      -8.1087      2.00000
     89      -7.8329      2.00000
     90      -7.8200      2.00000
     91      -7.7690      2.00000
     92      -7.5112      2.00000
     93      -7.4823      2.00000
     94      -7.4313      2.00000
     95      -7.1499      2.00000
     96      -7.1348      2.00000
     97      -7.0943      2.00000
     98      -6.8029      2.00000
     99      -6.7794      2.00000
    100      -6.7444      2.00000
    101      -6.5200      2.00000
    102      -6.4501      2.00000
    103      -6.3961      2.00000
    104      -6.2411      2.00000
    105      -6.1500      2.00000
    106      -6.0953      2.00000
    107      -5.8318      2.00000
    108      -5.8022      2.00000
    109      -5.5092      2.00000
    110      -5.3275      2.00000
    111      -5.2882      2.00000
    112      -5.2551      2.00000
    113      -5.1566      2.00000
    114      -5.1207      2.00000
    115      -4.9083      2.00000
    116      -4.8461      2.00000
    117      -4.7999      2.00000
    118      -4.7895      2.00000
    119      -4.6898      2.00000
    120      -4.6871      2.00000
    121      -4.6768      1.93833
    122      -4.5091      0.00000
    123      -4.1430      0.00000
    124      -3.9691      0.00000
    125      -3.7408      0.00000
    126      -3.6564      0.00000
    127      -3.5356      0.00000
    128      -3.5294      0.00000
    129      -3.2482      0.00000
    130      -3.1975      0.00000
    131      -3.0879      0.00000
    132      -2.9716      0.00000
    133      -2.8799      0.00000
    134      -2.6922      0.00000
    135      -2.6582      0.00000
    136      -2.5422      0.00000
    137      -2.4723      0.00000
    138      -2.3223      0.00000
    139      -2.2612      0.00000
    140      -2.1284      0.00000
    141      -2.0077      0.00000
    142      -1.9039      0.00000
    143      -1.8249      0.00000
    144      -1.6648      0.00000
    145      -1.6483      0.00000
    146      -1.5371      0.00000
    147      -1.4872      0.00000
    148      -1.3547      0.00000
    149      -1.3105      0.00000
    150      -1.2840      0.00000
    151      -1.2105      0.00000
    152      -1.0464      0.00000
    153      -0.9765      0.00000
    154      -0.9731      0.00000
    155      -0.8789      0.00000
    156      -0.7666      0.00000
    157      -0.6369      0.00000
    158      -0.5604      0.00000
    159      -0.5322      0.00000
    160      -0.5032      0.00000

 k-point     2 :       0.2000    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -25.9309      2.00000
      2     -25.7944      2.00000
      3     -25.6578      2.00000
      4     -25.3749      2.00000
      5     -24.8475      2.00000
      6     -24.5643      2.00000
      7     -24.2368      2.00000
      8     -23.8901      2.00000
      9     -23.5456      2.00000
     10     -23.2132      2.00000
     11     -22.8738      2.00000
     12     -22.5349      2.00000
     13     -22.1976      2.00000
     14     -21.8562      2.00000
     15     -21.5169      2.00000
     16     -21.1893      2.00000
     17     -20.8422      2.00000
     18     -20.4752      2.00000
     19     -20.1864      2.00000
     20     -19.9076      2.00000
     21     -19.3315      2.00000
     22     -19.2605      2.00000
     23     -19.1825      2.00000
     24     -19.0926      2.00000
     25     -17.6509      2.00000
     26     -17.5246      2.00000
     27     -17.4138      2.00000
     28     -17.1574      2.00000
     29     -16.5418      2.00000
     30     -16.3205      2.00000
     31     -16.0032      2.00000
     32     -15.6647      2.00000
     33     -15.3007      2.00000
     34     -14.9774      2.00000
     35     -14.6394      2.00000
     36     -14.2996      2.00000
     37     -13.9610      2.00000
     38     -13.6214      2.00000
     39     -13.2823      2.00000
     40     -12.9519      2.00000
     41     -12.6065      2.00000
     42     -12.3364      2.00000
     43     -12.2534      2.00000
     44     -12.2455      2.00000
     45     -12.1055      2.00000
     46     -12.0166      2.00000
     47     -11.9434      2.00000
     48     -11.9296      2.00000
     49     -11.8020      2.00000
     50     -11.7834      2.00000
     51     -11.6826      2.00000
     52     -11.6537      2.00000
     53     -11.5957      2.00000
     54     -11.5713      2.00000
     55     -11.2765      2.00000
     56     -11.2456      2.00000
     57     -11.1502      2.00000
     58     -11.1178      2.00000
     59     -10.8756      2.00000
     60     -10.8512      2.00000
     61     -10.8147      2.00000
     62     -10.7876      2.00000
     63     -10.7675      2.00000
     64     -10.6040      2.00000
     65     -10.5462      2.00000
     66     -10.5221      2.00000
     67     -10.4779      2.00000
     68     -10.2052      2.00000
     69     -10.1979      2.00000
     70     -10.1495      2.00000
     71      -9.8544      2.00000
     72      -9.8530      2.00000
     73      -9.8024      2.00000
     74      -9.5214      2.00000
     75      -9.5117      2.00000
     76      -9.4614      2.00000
     77      -9.1832      2.00000
     78      -9.1756      2.00000
     79      -9.1267      2.00000
     80      -8.8460      2.00000
     81      -8.8373      2.00000
     82      -8.7878      2.00000
     83      -8.5055      2.00000
     84      -8.4986      2.00000
     85      -8.4488      2.00000
     86      -8.1619      2.00000
     87      -8.1605      2.00000
     88      -8.1107      2.00000
     89      -7.8312      2.00000
     90      -7.8200      2.00000
     91      -7.7708      2.00000
     92      -7.5099      2.00000
     93      -7.4823      2.00000
     94      -7.4326      2.00000
     95      -7.1496      2.00000
     96      -7.1319      2.00000
     97      -7.0971      2.00000
     98      -6.8027      2.00000
     99      -6.7767      2.00000
    100      -6.7473      2.00000
    101      -6.5190      2.00000
    102      -6.4511      2.00000
    103      -6.3973      2.00000
    104      -6.2410      2.00000
    105      -6.1490      2.00000
    106      -6.0942      2.00000
    107      -5.8311      2.00000
    108      -5.8020      2.00000
    109      -5.5137      2.00000
    110      -5.3235      2.00000
    111      -5.2985      2.00000
    112      -5.2424      2.00000
    113      -5.1542      2.00000
    114      -5.1409      2.00000
    115      -4.8799      2.00000
    116      -4.8454      2.00000
    117      -4.8009      2.00000
    118      -4.7898      2.00000
    119      -4.7343      2.00000
    120      -4.7021      2.00000
    121      -4.6787      1.90017
    122      -4.4431      0.00000
    123      -4.1619      0.00000
    124      -3.9591      0.00000
    125      -3.7659      0.00000
    126      -3.6841      0.00000
    127      -3.5150      0.00000
    128      -3.4720      0.00000
    129      -3.2205      0.00000
    130      -3.1982      0.00000
    131      -3.1718      0.00000
    132      -2.9836      0.00000
    133      -2.8621      0.00000
    134      -2.6874      0.00000
    135      -2.6584      0.00000
    136      -2.5361      0.00000
    137      -2.3649      0.00000
    138      -2.3218      0.00000
    139      -2.2401      0.00000
    140      -2.1371      0.00000
    141      -2.0462      0.00000
    142      -2.0066      0.00000
    143      -1.9221      0.00000
    144      -1.8888      0.00000
    145      -1.6650      0.00000
    146      -1.6616      0.00000
    147      -1.5419      0.00000
    148      -1.4682      0.00000
    149      -1.3103      0.00000
    150      -1.2104      0.00000
    151      -1.1481      0.00000
    152      -0.9730      0.00000
    153      -0.9674      0.00000
    154      -0.8696      0.00000
    155      -0.7312      0.00000
    156      -0.6369      0.00000
    157      -0.5752      0.00000
    158      -0.5453      0.00000
    159      -0.5222      0.00000
    160      -0.3963      0.00000

 k-point     3 :       0.4000    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -25.9303      2.00000
      2     -25.7956      2.00000
      3     -25.6573      2.00000
      4     -25.3749      2.00000
      5     -24.8475      2.00000
      6     -24.5643      2.00000
      7     -24.2368      2.00000
      8     -23.8901      2.00000
      9     -23.5456      2.00000
     10     -23.2132      2.00000
     11     -22.8738      2.00000
     12     -22.5349      2.00000
     13     -22.1976      2.00000
     14     -21.8562      2.00000
     15     -21.5169      2.00000
     16     -21.1893      2.00000
     17     -20.8422      2.00000
     18     -20.4752      2.00000
     19     -20.1864      2.00000
     20     -19.9076      2.00000
     21     -19.3305      2.00000
     22     -19.2621      2.00000
     23     -19.1824      2.00000
     24     -19.0920      2.00000
     25     -17.6509      2.00000
     26     -17.5249      2.00000
     27     -17.4134      2.00000
     28     -17.1574      2.00000
     29     -16.5420      2.00000
     30     -16.3205      2.00000
     31     -16.0032      2.00000
     32     -15.6647      2.00000
     33     -15.3007      2.00000
     34     -14.9774      2.00000
     35     -14.6394      2.00000
     36     -14.2995      2.00000
     37     -13.9609      2.00000
     38     -13.6214      2.00000
     39     -13.2823      2.00000
     40     -12.9518      2.00000
     41     -12.6064      2.00000
     42     -12.3382      2.00000
     43     -12.2483      2.00000
     44     -12.2409      2.00000
     45     -12.0836      2.00000
     46     -12.0191      2.00000
     47     -11.9480      2.00000
     48     -11.9422      2.00000
     49     -11.8422      2.00000
     50     -11.7829      2.00000
     51     -11.6835      2.00000
     52     -11.6537      2.00000
     53     -11.5788      2.00000
     54     -11.5532      2.00000
     55     -11.2819      2.00000
     56     -11.2456      2.00000
     57     -11.1493      2.00000
     58     -11.1177      2.00000
     59     -10.8724      2.00000
     60     -10.8504      2.00000
     61     -10.8151      2.00000
     62     -10.7917      2.00000
     63     -10.7672      2.00000
     64     -10.6037      2.00000
     65     -10.5430      2.00000
     66     -10.5255      2.00000
     67     -10.4787      2.00000
     68     -10.2012      2.00000
     69     -10.1955      2.00000
     70     -10.1546      2.00000
     71      -9.8530      2.00000
     72      -9.8516      2.00000
     73      -9.8055      2.00000
     74      -9.5185      2.00000
     75      -9.5118      2.00000
     76      -9.4644      2.00000
     77      -9.1801      2.00000
     78      -9.1756      2.00000
     79      -9.1298      2.00000
     80      -8.8431      2.00000
     81      -8.8371      2.00000
     82      -8.7910      2.00000
     83      -8.5025      2.00000
     84      -8.4986      2.00000
     85      -8.4519      2.00000
     86      -8.1603      2.00000
     87      -8.1585      2.00000
     88      -8.1143      2.00000
     89      -7.8283      2.00000
     90      -7.8200      2.00000
     91      -7.7738      2.00000
     92      -7.5077      2.00000
     93      -7.4824      2.00000
     94      -7.4348      2.00000
     95      -7.1491      2.00000
     96      -7.1257      2.00000
     97      -7.1031      2.00000
     98      -6.8025      2.00000
     99      -6.7704      2.00000
    100      -6.7539      2.00000
    101      -6.5174      2.00000
    102      -6.4527      2.00000
    103      -6.3992      2.00000
    104      -6.2410      2.00000
    105      -6.1474      2.00000
    106      -6.0924      2.00000
    107      -5.8300      2.00000
    108      -5.8016      2.00000
    109      -5.5208      2.00000
    110      -5.3159      2.00000
    111      -5.3094      2.00000
    112      -5.2275      2.00000
    113      -5.1696      2.00000
    114      -5.1506      2.00000
    115      -4.8443      2.00000
    116      -4.8294      2.00000
    117      -4.8027      2.00000
    118      -4.7904      2.00000
    119      -4.7880      2.00000
    120      -4.7315      2.00000
    121      -4.6818      1.84169
    122      -4.3422      0.00000
    123      -4.1728      0.00000
    124      -3.9396      0.00000
    125      -3.8664      0.00000
    126      -3.7253      0.00000
    127      -3.4984      0.00000
    128      -3.3737      0.00000
    129      -3.3176      0.00000
    130      -3.1992      0.00000
    131      -3.0600      0.00000
    132      -2.9167      0.00000
    133      -2.7673      0.00000
    134      -2.6738      0.00000
    135      -2.6588      0.00000
    136      -2.5797      0.00000
    137      -2.5306      0.00000
    138      -2.3860      0.00000
    139      -2.3211      0.00000
    140      -2.2129      0.00000
    141      -2.1572      0.00000
    142      -2.0048      0.00000
    143      -1.9727      0.00000
    144      -1.8728      0.00000
    145      -1.7765      0.00000
    146      -1.6654      0.00000
    147      -1.5390      0.00000
    148      -1.4906      0.00000
    149      -1.3099      0.00000
    150      -1.2281      0.00000
    151      -1.2036      0.00000
    152      -0.9729      0.00000
    153      -0.8994      0.00000
    154      -0.8572      0.00000
    155      -0.6995      0.00000
    156      -0.6370      0.00000
    157      -0.5455      0.00000
    158      -0.5123      0.00000
    159      -0.2976      0.00000
    160      -0.2917      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.9248      2.00000
      2     -25.7940      2.00000
      3     -25.6563      2.00000
      4     -25.3745      2.00000
      5     -24.8452      2.00000
      6     -24.5628      2.00000
      7     -24.2352      2.00000
      8     -23.8884      2.00000
      9     -23.5439      2.00000
     10     -23.2116      2.00000
     11     -22.8722      2.00000
     12     -22.5332      2.00000
     13     -22.1960      2.00000
     14     -21.8545      2.00000
     15     -21.5152      2.00000
     16     -21.1877      2.00000
     17     -20.8406      2.00000
     18     -20.4733      2.00000
     19     -20.1847      2.00000
     20     -19.9065      2.00000
     21     -19.3272      2.00000
     22     -19.2554      2.00000
     23     -19.1859      2.00000
     24     -19.0950      2.00000
     25     -17.6478      2.00000
     26     -17.5192      2.00000
     27     -17.4111      2.00000
     28     -17.1556      2.00000
     29     -16.5396      2.00000
     30     -16.3190      2.00000
     31     -16.0016      2.00000
     32     -15.6633      2.00000
     33     -15.2991      2.00000
     34     -14.9760      2.00000
     35     -14.6380      2.00000
     36     -14.2981      2.00000
     37     -13.9595      2.00000
     38     -13.6200      2.00000
     39     -13.2809      2.00000
     40     -12.9504      2.00000
     41     -12.6051      2.00000
     42     -12.3582      2.00000
     43     -12.2776      2.00000
     44     -12.2452      2.00000
     45     -12.1734      2.00000
     46     -12.0411      2.00000
     47     -11.9486      2.00000
     48     -11.9395      2.00000
     49     -11.8657      2.00000
     50     -11.7704      2.00000
     51     -11.7207      2.00000
     52     -11.6527      2.00000
     53     -11.5696      2.00000
     54     -11.5444      2.00000
     55     -11.2830      2.00000
     56     -11.2689      2.00000
     57     -11.1573      2.00000
     58     -11.1165      2.00000
     59     -10.8841      2.00000
     60     -10.8631      2.00000
     61     -10.8216      2.00000
     62     -10.8113      2.00000
     63     -10.7678      2.00000
     64     -10.6029      2.00000
     65     -10.5471      2.00000
     66     -10.5297      2.00000
     67     -10.4998      2.00000
     68     -10.2113      2.00000
     69     -10.1981      2.00000
     70     -10.1690      2.00000
     71      -9.8606      2.00000
     72      -9.8568      2.00000
     73      -9.8264      2.00000
     74      -9.5264      2.00000
     75      -9.5161      2.00000
     76      -9.4855      2.00000
     77      -9.1882      2.00000
     78      -9.1790      2.00000
     79      -9.1495      2.00000
     80      -8.8511      2.00000
     81      -8.8407      2.00000
     82      -8.8112      2.00000
     83      -8.5107      2.00000
     84      -8.5023      2.00000
     85      -8.4721      2.00000
     86      -8.1681      2.00000
     87      -8.1639      2.00000
     88      -8.1331      2.00000
     89      -7.8361      2.00000
     90      -7.8236      2.00000
     91      -7.7947      2.00000
     92      -7.5134      2.00000
     93      -7.4861      2.00000
     94      -7.4573      2.00000
     95      -7.1527      2.00000
     96      -7.1436      2.00000
     97      -7.1133      2.00000
     98      -6.8058      2.00000
     99      -6.7957      2.00000
    100      -6.7591      2.00000
    101      -6.5205      2.00000
    102      -6.4566      2.00000
    103      -6.4268      2.00000
    104      -6.2416      2.00000
    105      -6.1526      2.00000
    106      -6.1160      2.00000
    107      -5.8310      2.00000
    108      -5.8204      2.00000
    109      -5.5285      2.00000
    110      -5.3660      2.00000
    111      -5.3297      2.00000
    112      -5.2593      2.00000
    113      -5.1833      2.00000
    114      -5.0601      2.00000
    115      -4.8818      2.00000
    116      -4.8346      2.00000
    117      -4.7909      2.00000
    118      -4.7810      2.00000
    119      -4.6994      2.00000
    120      -4.6752      2.06498
    121      -4.6584      0.25327
    122      -4.4057      0.00000
    123      -4.1559      0.00000
    124      -3.9666      0.00000
    125      -3.8348      0.00000
    126      -3.7496      0.00000
    127      -3.6107      0.00000
    128      -3.4277      0.00000
    129      -3.3030      0.00000
    130      -2.9835      0.00000
    131      -2.8781      0.00000
    132      -2.8086      0.00000
    133      -2.7440      0.00000
    134      -2.7169      0.00000
    135      -2.5690      0.00000
    136      -2.4121      0.00000
    137      -2.3934      0.00000
    138      -2.2387      0.00000
    139      -2.1642      0.00000
    140      -2.0929      0.00000
    141      -1.9730      0.00000
    142      -1.8653      0.00000
    143      -1.7471      0.00000
    144      -1.6073      0.00000
    145      -1.5106      0.00000
    146      -1.4228      0.00000
    147      -1.3886      0.00000
    148      -1.2382      0.00000
    149      -1.1703      0.00000
    150      -1.0919      0.00000
    151      -1.0651      0.00000
    152      -1.0277      0.00000
    153      -0.8370      0.00000
    154      -0.8067      0.00000
    155      -0.7397      0.00000
    156      -0.7277      0.00000
    157      -0.5901      0.00000
    158      -0.4954      0.00000
    159      -0.4101      0.00000
    160      -0.3828      0.00000

 k-point     5 :       0.2000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -25.9246      2.00000
      2     -25.7945      2.00000
      3     -25.6561      2.00000
      4     -25.3745      2.00000
      5     -24.8451      2.00000
      6     -24.5628      2.00000
      7     -24.2352      2.00000
      8     -23.8884      2.00000
      9     -23.5439      2.00000
     10     -23.2116      2.00000
     11     -22.8722      2.00000
     12     -22.5332      2.00000
     13     -22.1960      2.00000
     14     -21.8545      2.00000
     15     -21.5152      2.00000
     16     -21.1877      2.00000
     17     -20.8406      2.00000
     18     -20.4733      2.00000
     19     -20.1847      2.00000
     20     -19.9065      2.00000
     21     -19.3268      2.00000
     22     -19.2560      2.00000
     23     -19.1860      2.00000
     24     -19.0946      2.00000
     25     -17.6478      2.00000
     26     -17.5197      2.00000
     27     -17.4106      2.00000
     28     -17.1555      2.00000
     29     -16.5397      2.00000
     30     -16.3190      2.00000
     31     -16.0015      2.00000
     32     -15.6633      2.00000
     33     -15.2991      2.00000
     34     -14.9760      2.00000
     35     -14.6380      2.00000
     36     -14.2981      2.00000
     37     -13.9595      2.00000
     38     -13.6200      2.00000
     39     -13.2809      2.00000
     40     -12.9504      2.00000
     41     -12.6050      2.00000
     42     -12.3506      2.00000
     43     -12.2727      2.00000
     44     -12.2451      2.00000
     45     -12.1664      2.00000
     46     -12.0556      2.00000
     47     -11.9744      2.00000
     48     -11.9415      2.00000
     49     -11.8584      2.00000
     50     -11.7525      2.00000
     51     -11.7103      2.00000
     52     -11.6526      2.00000
     53     -11.5840      2.00000
     54     -11.5481      2.00000
     55     -11.2858      2.00000
     56     -11.2615      2.00000
     57     -11.1553      2.00000
     58     -11.1164      2.00000
     59     -10.8816      2.00000
     60     -10.8668      2.00000
     61     -10.8211      2.00000
     62     -10.8116      2.00000
     63     -10.7677      2.00000
     64     -10.6028      2.00000
     65     -10.5475      2.00000
     66     -10.5336      2.00000
     67     -10.4949      2.00000
     68     -10.2111      2.00000
     69     -10.2022      2.00000
     70     -10.1664      2.00000
     71      -9.8624      2.00000
     72      -9.8573      2.00000
     73      -9.8238      2.00000
     74      -9.5255      2.00000
     75      -9.5199      2.00000
     76      -9.4826      2.00000
     77      -9.1876      2.00000
     78      -9.1827      2.00000
     79      -9.1465      2.00000
     80      -8.8503      2.00000
     81      -8.8447      2.00000
     82      -8.8082      2.00000
     83      -8.5102      2.00000
     84      -8.5057      2.00000
     85      -8.4692      2.00000
     86      -8.1701      2.00000
     87      -8.1645      2.00000
     88      -8.1306      2.00000
     89      -7.8349      2.00000
     90      -7.8280      2.00000
     91      -7.7917      2.00000
     92      -7.5128      2.00000
     93      -7.4907      2.00000
     94      -7.4534      2.00000
     95      -7.1581      2.00000
     96      -7.1391      2.00000
     97      -7.1125      2.00000
     98      -6.8115      2.00000
     99      -6.7890      2.00000
    100      -6.7600      2.00000
    101      -6.5202      2.00000
    102      -6.4608      2.00000
    103      -6.4222      2.00000
    104      -6.2433      2.00000
    105      -6.1576      2.00000
    106      -6.1103      2.00000
    107      -5.8374      2.00000
    108      -5.8148      2.00000
    109      -5.5244      2.00000
    110      -5.3825      2.00000
    111      -5.3213      2.00000
    112      -5.2541      2.00000
    113      -5.1793      2.00000
    114      -5.0737      2.00000
    115      -4.8730      2.00000
    116      -4.8355      2.00000
    117      -4.7923      2.00000
    118      -4.7810      2.00000
    119      -4.7018      2.00000
    120      -4.6710      2.08164
    121      -4.6531      0.10781
    122      -4.4086      0.00000
    123      -4.1823      0.00000
    124      -4.0077      0.00000
    125      -3.7930      0.00000
    126      -3.7194      0.00000
    127      -3.6284      0.00000
    128      -3.3775      0.00000
    129      -3.2977      0.00000
    130      -3.0002      0.00000
    131      -2.9058      0.00000
    132      -2.8316      0.00000
    133      -2.7531      0.00000
    134      -2.6808      0.00000
    135      -2.5326      0.00000
    136      -2.4317      0.00000
    137      -2.3683      0.00000
    138      -2.1876      0.00000
    139      -2.1319      0.00000
    140      -2.0965      0.00000
    141      -1.9408      0.00000
    142      -1.8620      0.00000
    143      -1.8359      0.00000
    144      -1.7657      0.00000
    145      -1.6678      0.00000
    146      -1.4902      0.00000
    147      -1.4379      0.00000
    148      -1.4117      0.00000
    149      -1.2263      0.00000
    150      -1.1515      0.00000
    151      -1.0790      0.00000
    152      -0.9143      0.00000
    153      -0.8207      0.00000
    154      -0.7521      0.00000
    155      -0.7284      0.00000
    156      -0.5824      0.00000
    157      -0.4799      0.00000
    158      -0.4107      0.00000
    159      -0.3571      0.00000
    160      -0.3037      0.00000

 k-point     6 :       0.4000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -25.9241      2.00000
      2     -25.7952      2.00000
      3     -25.6558      2.00000
      4     -25.3744      2.00000
      5     -24.8451      2.00000
      6     -24.5628      2.00000
      7     -24.2352      2.00000
      8     -23.8884      2.00000
      9     -23.5439      2.00000
     10     -23.2116      2.00000
     11     -22.8722      2.00000
     12     -22.5332      2.00000
     13     -22.1960      2.00000
     14     -21.8545      2.00000
     15     -21.5152      2.00000
     16     -21.1877      2.00000
     17     -20.8405      2.00000
     18     -20.4733      2.00000
     19     -20.1847      2.00000
     20     -19.9064      2.00000
     21     -19.3262      2.00000
     22     -19.2568      2.00000
     23     -19.1863      2.00000
     24     -19.0942      2.00000
     25     -17.6479      2.00000
     26     -17.5205      2.00000
     27     -17.4098      2.00000
     28     -17.1555      2.00000
     29     -16.5399      2.00000
     30     -16.3190      2.00000
     31     -16.0015      2.00000
     32     -15.6633      2.00000
     33     -15.2992      2.00000
     34     -14.9759      2.00000
     35     -14.6379      2.00000
     36     -14.2981      2.00000
     37     -13.9595      2.00000
     38     -13.6200      2.00000
     39     -13.2809      2.00000
     40     -12.9504      2.00000
     41     -12.6050      2.00000
     42     -12.3361      2.00000
     43     -12.2646      2.00000
     44     -12.2448      2.00000
     45     -12.1549      2.00000
     46     -12.0792      2.00000
     47     -12.0093      2.00000
     48     -11.9418      2.00000
     49     -11.8592      2.00000
     50     -11.7156      2.00000
     51     -11.6905      2.00000
     52     -11.6524      2.00000
     53     -11.6157      2.00000
     54     -11.5563      2.00000
     55     -11.2912      2.00000
     56     -11.2486      2.00000
     57     -11.1522      2.00000
     58     -11.1162      2.00000
     59     -10.8784      2.00000
     60     -10.8730      2.00000
     61     -10.8188      2.00000
     62     -10.8120      2.00000
     63     -10.7675      2.00000
     64     -10.6027      2.00000
     65     -10.5495      2.00000
     66     -10.5401      2.00000
     67     -10.4856      2.00000
     68     -10.2161      2.00000
     69     -10.2043      2.00000
     70     -10.1618      2.00000
     71      -9.8705      2.00000
     72      -9.8537      2.00000
     73      -9.8187      2.00000
     74      -9.5305      2.00000
     75      -9.5205      2.00000
     76      -9.4768      2.00000
     77      -9.1941      2.00000
     78      -9.1824      2.00000
     79      -9.1407      2.00000
     80      -8.8557      2.00000
     81      -8.8452      2.00000
     82      -8.8025      2.00000
     83      -8.5169      2.00000
     84      -8.5048      2.00000
     85      -8.4636      2.00000
     86      -8.1784      2.00000
     87      -8.1612      2.00000
     88      -8.1257      2.00000
     89      -7.8386      2.00000
     90      -7.8300      2.00000
     91      -7.7860      2.00000
     92      -7.5124      2.00000
     93      -7.4982      2.00000
     94      -7.4464      2.00000
     95      -7.1671      2.00000
     96      -7.1319      2.00000
     97      -7.1108      2.00000
     98      -6.8202      2.00000
     99      -6.7767      2.00000
    100      -6.7634      2.00000
    101      -6.5198      2.00000
    102      -6.4680      2.00000
    103      -6.4140      2.00000
    104      -6.2458      2.00000
    105      -6.1665      2.00000
    106      -6.1006      2.00000
    107      -5.8470      2.00000
    108      -5.8069      2.00000
    109      -5.5174      2.00000
    110      -5.3985      2.00000
    111      -5.3280      2.00000
    112      -5.2282      2.00000
    113      -5.1773      2.00000
    114      -5.0986      2.00000
    115      -4.8574      2.00000
    116      -4.8406      2.00000
    117      -4.7952      2.00000
    118      -4.7812      2.00000
    119      -4.6966      2.07500
    120      -4.6713      2.13653
    121      -4.6462      0.02344
    122      -4.4039      0.00000
    123      -4.2378      0.00000
    124      -4.0281      0.00000
    125      -3.7646      0.00000
    126      -3.7126      0.00000
    127      -3.5855      0.00000
    128      -3.3431      0.00000
    129      -3.2699      0.00000
    130      -3.1540      0.00000
    131      -2.8491      0.00000
    132      -2.8077      0.00000
    133      -2.6881      0.00000
    134      -2.5404      0.00000
    135      -2.4896      0.00000
    136      -2.4347      0.00000
    137      -2.3741      0.00000
    138      -2.2741      0.00000
    139      -2.1759      0.00000
    140      -2.1269      0.00000
    141      -2.0968      0.00000
    142      -1.9414      0.00000
    143      -1.8534      0.00000
    144      -1.8193      0.00000
    145      -1.7611      0.00000
    146      -1.5979      0.00000
    147      -1.4884      0.00000
    148      -1.4179      0.00000
    149      -1.2733      0.00000
    150      -1.1568      0.00000
    151      -1.0767      0.00000
    152      -0.9956      0.00000
    153      -0.8180      0.00000
    154      -0.7506      0.00000
    155      -0.6661      0.00000
    156      -0.5050      0.00000
    157      -0.4786      0.00000
    158      -0.4133      0.00000
    159      -0.3209      0.00000
    160      -0.1436      0.00000

 k-point     7 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.9138      2.00000
      2     -25.7951      2.00000
      3     -25.6533      2.00000
      4     -25.3738      2.00000
      5     -24.8413      2.00000
      6     -24.5604      2.00000
      7     -24.2325      2.00000
      8     -23.8858      2.00000
      9     -23.5412      2.00000
     10     -23.2089      2.00000
     11     -22.8695      2.00000
     12     -22.5305      2.00000
     13     -22.1933      2.00000
     14     -21.8518      2.00000
     15     -21.5125      2.00000
     16     -21.1851      2.00000
     17     -20.8379      2.00000
     18     -20.4703      2.00000
     19     -20.1820      2.00000
     20     -19.9046      2.00000
     21     -19.3190      2.00000
     22     -19.2468      2.00000
     23     -19.1937      2.00000
     24     -19.0980      2.00000
     25     -17.6429      2.00000
     26     -17.5107      2.00000
     27     -17.4066      2.00000
     28     -17.1528      2.00000
     29     -16.5364      2.00000
     30     -16.3166      2.00000
     31     -15.9988      2.00000
     32     -15.6610      2.00000
     33     -15.2966      2.00000
     34     -14.9735      2.00000
     35     -14.6355      2.00000
     36     -14.2957      2.00000
     37     -13.9571      2.00000
     38     -13.6176      2.00000
     39     -13.2785      2.00000
     40     -12.9480      2.00000
     41     -12.6026      2.00000
     42     -12.3601      2.00000
     43     -12.3220      2.00000
     44     -12.2552      2.00000
     45     -12.2430      2.00000
     46     -12.2041      2.00000
     47     -12.0019      2.00000
     48     -11.9392      2.00000
     49     -11.8118      2.00000
     50     -11.7315      2.00000
     51     -11.7153      2.00000
     52     -11.6502      2.00000
     53     -11.6003      2.00000
     54     -11.5901      2.00000
     55     -11.3054      2.00000
     56     -11.2865      2.00000
     57     -11.1557      2.00000
     58     -11.1143      2.00000
     59     -10.8982      2.00000
     60     -10.8923      2.00000
     61     -10.8662      2.00000
     62     -10.8075      2.00000
     63     -10.7676      2.00000
     64     -10.5997      2.00000
     65     -10.5655      2.00000
     66     -10.5379      2.00000
     67     -10.5103      2.00000
     68     -10.2337      2.00000
     69     -10.2132      2.00000
     70     -10.1848      2.00000
     71      -9.8831      2.00000
     72      -9.8737      2.00000
     73      -9.8411      2.00000
     74      -9.5467      2.00000
     75      -9.5311      2.00000
     76      -9.5028      2.00000
     77      -9.2092      2.00000
     78      -9.1938      2.00000
     79      -9.1644      2.00000
     80      -8.8715      2.00000
     81      -8.8560      2.00000
     82      -8.8278      2.00000
     83      -8.5322      2.00000
     84      -8.5172      2.00000
     85      -8.4878      2.00000
     86      -8.1916      2.00000
     87      -8.1792      2.00000
     88      -8.1462      2.00000
     89      -7.8545      2.00000
     90      -7.8399      2.00000
     91      -7.8126      2.00000
     92      -7.5286      2.00000
     93      -7.5002      2.00000
     94      -7.4799      2.00000
     95      -7.1762      2.00000
     96      -7.1657      2.00000
     97      -7.1181      2.00000
     98      -6.8269      2.00000
     99      -6.8238      2.00000
    100      -6.7648      2.00000
    101      -6.5261      2.00000
    102      -6.4728      2.00000
    103      -6.4589      2.00000
    104      -6.2584      2.00000
    105      -6.1541      2.00000
    106      -6.1407      2.00000
    107      -5.8477      2.00000
    108      -5.8465      2.00000
    109      -5.5459      2.00000
    110      -5.4334      2.00000
    111      -5.3858      2.00000
    112      -5.2507      2.00000
    113      -5.1414      2.00000
    114      -5.0239      2.00000
    115      -4.8976      2.00000
    116      -4.8520      2.00000
    117      -4.7856      2.00000
    118      -4.7475      2.00000
    119      -4.6886      2.00000
    120      -4.6686      2.06306
    121      -4.6432      0.00000
    122      -4.3872      0.00000
    123      -4.1775      0.00000
    124      -4.0406      0.00000
    125      -3.8816      0.00000
    126      -3.6649      0.00000
    127      -3.4352      0.00000
    128      -3.3668      0.00000
    129      -3.2242      0.00000
    130      -2.8831      0.00000
    131      -2.8156      0.00000
    132      -2.5363      0.00000
    133      -2.5089      0.00000
    134      -2.4249      0.00000
    135      -2.2698      0.00000
    136      -2.2013      0.00000
    137      -2.1807      0.00000
    138      -2.0732      0.00000
    139      -1.9495      0.00000
    140      -1.8642      0.00000
    141      -1.8611      0.00000
    142      -1.8211      0.00000
    143      -1.5076      0.00000
    144      -1.4694      0.00000
    145      -1.4627      0.00000
    146      -1.4070      0.00000
    147      -1.1722      0.00000
    148      -1.1161      0.00000
    149      -0.9944      0.00000
    150      -0.8796      0.00000
    151      -0.8337      0.00000
    152      -0.8016      0.00000
    153      -0.7864      0.00000
    154      -0.6155      0.00000
    155      -0.5600      0.00000
    156      -0.5054      0.00000
    157      -0.4896      0.00000
    158      -0.4302      0.00000
    159      -0.3211      0.00000
    160      -0.2875      0.00000

 k-point     8 :       0.2000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -25.9138      2.00000
      2     -25.7951      2.00000
      3     -25.6533      2.00000
      4     -25.3738      2.00000
      5     -24.8413      2.00000
      6     -24.5604      2.00000
      7     -24.2325      2.00000
      8     -23.8858      2.00000
      9     -23.5412      2.00000
     10     -23.2089      2.00000
     11     -22.8695      2.00000
     12     -22.5305      2.00000
     13     -22.1933      2.00000
     14     -21.8518      2.00000
     15     -21.5125      2.00000
     16     -21.1851      2.00000
     17     -20.8379      2.00000
     18     -20.4703      2.00000
     19     -20.1820      2.00000
     20     -19.9046      2.00000
     21     -19.3190      2.00000
     22     -19.2468      2.00000
     23     -19.1938      2.00000
     24     -19.0980      2.00000
     25     -17.6431      2.00000
     26     -17.5118      2.00000
     27     -17.4055      2.00000
     28     -17.1525      2.00000
     29     -16.5364      2.00000
     30     -16.3167      2.00000
     31     -15.9988      2.00000
     32     -15.6610      2.00000
     33     -15.2967      2.00000
     34     -14.9736      2.00000
     35     -14.6356      2.00000
     36     -14.2957      2.00000
     37     -13.9571      2.00000
     38     -13.6176      2.00000
     39     -13.2785      2.00000
     40     -12.9480      2.00000
     41     -12.6027      2.00000
     42     -12.3576      2.00000
     43     -12.3184      2.00000
     44     -12.2438      2.00000
     45     -12.2429      2.00000
     46     -12.1911      2.00000
     47     -11.9972      2.00000
     48     -11.9393      2.00000
     49     -11.8549      2.00000
     50     -11.7700      2.00000
     51     -11.7071      2.00000
     52     -11.6503      2.00000
     53     -11.6095      2.00000
     54     -11.5465      2.00000
     55     -11.2972      2.00000
     56     -11.2879      2.00000
     57     -11.1580      2.00000
     58     -11.1142      2.00000
     59     -10.8999      2.00000
     60     -10.8845      2.00000
     61     -10.8697      2.00000
     62     -10.8072      2.00000
     63     -10.7679      2.00000
     64     -10.6002      2.00000
     65     -10.5668      2.00000
     66     -10.5368      2.00000
     67     -10.5174      2.00000
     68     -10.2349      2.00000
     69     -10.2037      2.00000
     70     -10.1898      2.00000
     71      -9.8859      2.00000
     72      -9.8645      2.00000
     73      -9.8466      2.00000
     74      -9.5487      2.00000
     75      -9.5237      2.00000
     76      -9.5087      2.00000
     77      -9.2112      2.00000
     78      -9.1859      2.00000
     79      -9.1704      2.00000
     80      -8.8734      2.00000
     81      -8.8481      2.00000
     82      -8.8335      2.00000
     83      -8.5342      2.00000
     84      -8.5093      2.00000
     85      -8.4936      2.00000
     86      -8.1942      2.00000
     87      -8.1706      2.00000
     88      -8.1520      2.00000
     89      -7.8563      2.00000
     90      -7.8320      2.00000
     91      -7.8183      2.00000
     92      -7.5290      2.00000
     93      -7.4965      2.00000
     94      -7.4835      2.00000
     95      -7.1802      2.00000
     96      -7.1569      2.00000
     97      -7.1234      2.00000
     98      -6.8300      2.00000
     99      -6.8156      2.00000
    100      -6.7686      2.00000
    101      -6.5270      2.00000
    102      -6.4723      2.00000
    103      -6.4588      2.00000
    104      -6.2573      2.00000
    105      -6.1634      2.00000
    106      -6.1377      2.00000
    107      -5.8528      2.00000
    108      -5.8349      2.00000
    109      -5.5562      2.00000
    110      -5.4200      2.00000
    111      -5.3739      2.00000
    112      -5.2733      2.00000
    113      -5.1438      2.00000
    114      -5.0318      2.00000
    115      -4.8931      2.00000
    116      -4.8485      2.00000
    117      -4.7868      2.00000
    118      -4.7516      2.00000
    119      -4.6781      2.07500
    120      -4.6634      0.71916
    121      -4.6509      0.00000
    122      -4.3953      0.00000
    123      -4.1745      0.00000
    124      -4.0630      0.00000
    125      -3.8940      0.00000
    126      -3.6298      0.00000
    127      -3.4439      0.00000
    128      -3.3588      0.00000
    129      -3.1542      0.00000
    130      -2.8993      0.00000
    131      -2.8154      0.00000
    132      -2.5763      0.00000
    133      -2.5254      0.00000
    134      -2.4642      0.00000
    135      -2.2535      0.00000
    136      -2.1756      0.00000
    137      -2.1323      0.00000
    138      -2.0472      0.00000
    139      -1.9314      0.00000
    140      -1.8762      0.00000
    141      -1.8542      0.00000
    142      -1.7866      0.00000
    143      -1.5158      0.00000
    144      -1.4832      0.00000
    145      -1.4592      0.00000
    146      -1.3480      0.00000
    147      -1.1692      0.00000
    148      -1.1253      0.00000
    149      -1.1129      0.00000
    150      -0.9515      0.00000
    151      -0.8820      0.00000
    152      -0.8359      0.00000
    153      -0.7847      0.00000
    154      -0.7466      0.00000
    155      -0.6071      0.00000
    156      -0.5092      0.00000
    157      -0.4950      0.00000
    158      -0.4738      0.00000
    159      -0.4371      0.00000
    160      -0.3512      0.00000

 k-point     9 :       0.4000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -25.9137      2.00000
      2     -25.7952      2.00000
      3     -25.6533      2.00000
      4     -25.3738      2.00000
      5     -24.8413      2.00000
      6     -24.5604      2.00000
      7     -24.2325      2.00000
      8     -23.8858      2.00000
      9     -23.5412      2.00000
     10     -23.2089      2.00000
     11     -22.8695      2.00000
     12     -22.5305      2.00000
     13     -22.1933      2.00000
     14     -21.8518      2.00000
     15     -21.5125      2.00000
     16     -21.1851      2.00000
     17     -20.8379      2.00000
     18     -20.4703      2.00000
     19     -20.1820      2.00000
     20     -19.9046      2.00000
     21     -19.3189      2.00000
     22     -19.2469      2.00000
     23     -19.1940      2.00000
     24     -19.0979      2.00000
     25     -17.6434      2.00000
     26     -17.5134      2.00000
     27     -17.4039      2.00000
     28     -17.1522      2.00000
     29     -16.5365      2.00000
     30     -16.3168      2.00000
     31     -15.9988      2.00000
     32     -15.6610      2.00000
     33     -15.2968      2.00000
     34     -14.9737      2.00000
     35     -14.6356      2.00000
     36     -14.2958      2.00000
     37     -13.9572      2.00000
     38     -13.6177      2.00000
     39     -13.2786      2.00000
     40     -12.9481      2.00000
     41     -12.6027      2.00000
     42     -12.3523      2.00000
     43     -12.3171      2.00000
     44     -12.2430      2.00000
     45     -12.2128      2.00000
     46     -12.1722      2.00000
     47     -11.9823      2.00000
     48     -11.9396      2.00000
     49     -11.9211      2.00000
     50     -11.8246      2.00000
     51     -11.7129      2.00000
     52     -11.6504      2.00000
     53     -11.5958      2.00000
     54     -11.5084      2.00000
     55     -11.3041      2.00000
     56     -11.2721      2.00000
     57     -11.1614      2.00000
     58     -11.1139      2.00000
     59     -10.9059      2.00000
     60     -10.8846      2.00000
     61     -10.8591      2.00000
     62     -10.8068      2.00000
     63     -10.7683      2.00000
     64     -10.6009      2.00000
     65     -10.5690      2.00000
     66     -10.5501      2.00000
     67     -10.5138      2.00000
     68     -10.2347      2.00000
     69     -10.2095      2.00000
     70     -10.1791      2.00000
     71      -9.8908      2.00000
     72      -9.8624      2.00000
     73      -9.8424      2.00000
     74      -9.5523      2.00000
     75      -9.5283      2.00000
     76      -9.5013      2.00000
     77      -9.2145      2.00000
     78      -9.1898      2.00000
     79      -9.1634      2.00000
     80      -8.8761      2.00000
     81      -8.8527      2.00000
     82      -8.8254      2.00000
     83      -8.5377      2.00000
     84      -8.5125      2.00000
     85      -8.4868      2.00000
     86      -8.1991      2.00000
     87      -8.1694      2.00000
     88      -8.1481      2.00000
     89      -7.8589      2.00000
     90      -7.8376      2.00000
     91      -7.8096      2.00000
     92      -7.5263      2.00000
     93      -7.5126      2.00000
     94      -7.4705      2.00000
     95      -7.1878      2.00000
     96      -7.1456      2.00000
     97      -7.1276      2.00000
     98      -6.8392      2.00000
     99      -6.7989      2.00000
    100      -6.7737      2.00000
    101      -6.5277      2.00000
    102      -6.4871      2.00000
    103      -6.4438      2.00000
    104      -6.2530      2.00000
    105      -6.1863      2.00000
    106      -6.1276      2.00000
    107      -5.8587      2.00000
    108      -5.8184      2.00000
    109      -5.5699      2.00000
    110      -5.3997      2.00000
    111      -5.3516      2.00000
    112      -5.3091      2.00000
    113      -5.1537      2.00000
    114      -5.0441      2.00000
    115      -4.8842      2.00000
    116      -4.8447      2.00000
    117      -4.7893      2.00000
    118      -4.7551      2.00000
    119      -4.6651      1.67814
    120      -4.6641      0.55712
    121      -4.6548      0.00000
    122      -4.3926      0.00000
    123      -4.2248      0.00000
    124      -4.0263      0.00000
    125      -3.9365      0.00000
    126      -3.5783      0.00000
    127      -3.4686      0.00000
    128      -3.3099      0.00000
    129      -3.0609      0.00000
    130      -2.9339      0.00000
    131      -2.7575      0.00000
    132      -2.6902      0.00000
    133      -2.6094      0.00000
    134      -2.4289      0.00000
    135      -2.3168      0.00000
    136      -2.1284      0.00000
    137      -2.0466      0.00000
    138      -1.9515      0.00000
    139      -1.9222      0.00000
    140      -1.8613      0.00000
    141      -1.7355      0.00000
    142      -1.7061      0.00000
    143      -1.5998      0.00000
    144      -1.5715      0.00000
    145      -1.4225      0.00000
    146      -1.3780      0.00000
    147      -1.2784      0.00000
    148      -1.2631      0.00000
    149      -1.1392      0.00000
    150      -1.0294      0.00000
    151      -0.9546      0.00000
    152      -0.9116      0.00000
    153      -0.8356      0.00000
    154      -0.6974      0.00000
    155      -0.6117      0.00000
    156      -0.5858      0.00000
    157      -0.5324      0.00000
    158      -0.4146      0.00000
    159      -0.3653      0.00000
    160      -0.2917      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
 10.520  13.996   0.000  -0.002   0.002  -0.000   0.011  -0.007
 13.996  18.621   0.000  -0.003   0.002  -0.000   0.014  -0.010
  0.000   0.000  -4.593   0.000   0.000   8.982  -0.000  -0.000
 -0.002  -0.003   0.000  -4.619   0.014  -0.000   9.023  -0.022
  0.002   0.002   0.000   0.014  -4.599  -0.000  -0.022   8.992
 -0.000  -0.000   8.982  -0.000  -0.000 -19.718   0.000   0.000
  0.011   0.014  -0.000   9.023  -0.022   0.000 -19.780   0.033
 -0.007  -0.010  -0.000  -0.022   8.992   0.000   0.033 -19.733
 total augmentation occupancy for first ion, spin component:           1
  8.631  -3.883   0.000  -1.042   0.567   0.000  -0.195   0.104
 -3.883   1.868   0.000   0.638  -0.354   0.000   0.118  -0.063
  0.000   0.000   1.213   0.000   0.000   0.073   0.000   0.000
 -1.042   0.638   0.000   2.071  -0.455   0.000   0.209  -0.072
  0.567  -0.354   0.000  -0.455   1.466   0.000  -0.072   0.111
  0.000   0.000   0.073   0.000   0.000   0.005   0.000   0.000
 -0.195   0.118   0.000   0.209  -0.072   0.000   0.024  -0.010
  0.104  -0.063   0.000  -0.072   0.111   0.000  -0.010   0.010


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


    CHARGE:  cpu time      4.4212: real time      4.4580
    FORLOC:  cpu time      0.4397: real time      0.4418
    FORNL :  cpu time     24.6258: real time     24.8297
    STRESS:  cpu time    125.3015: real time    126.3685
    FORCOR:  cpu time      1.4077: real time      1.4164
    FORHAR:  cpu time      0.7162: real time      0.7206
    MIXING:  cpu time      0.0733: real time      0.0739
    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)   -4.50180

 E6    (eV) :    -3.3608
 E8    (eV) :    -1.1410
 % E8        : 25.35
    FORVDW:  cpu time      0.3616: real time      0.3647

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    92.05350    92.05350    92.05350
  Ewald  269708.06232268466.59881************    -0.00000    -0.00000 -3040.44652
  Hartree272619.21330272419.03189************     0.00000    -0.00000  -896.95978
  E(xc)    -931.00792  -938.18588  -911.39508     0.00000     0.00000   -14.45288
  Local  ************************537820.86170     0.00000     0.00000  3594.55078
  n-local  -360.48697  -331.52266  -433.50667    -0.39143    -0.09699    53.38835
  augment    13.30566    13.38827    12.87622    -0.00000     0.00000     0.29500
  Kinetic  4041.07368  4194.53514  3631.57771     1.66278     0.51933   299.57275
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -5.59772    -5.66364    -4.76173    -0.00000    -0.00000    -0.28930
  -------------------------------------------------------------------------------------
  Total       1.92986     0.01584     7.39951     0.00000     0.00000    -4.34158
  in kB       1.10989     0.00911     4.25556     0.00000     0.00000    -2.49690
  external pressure =        1.79 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     2785.85
      direct lattice vectors                 reciprocal lattice vectors
     9.089992317  0.000000000  0.000000000     0.110011094  0.000000000  0.058120757
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   -34.040150776  0.000000000 64.431270914     0.000000000  0.000000000  0.015520414

  length of vectors
     9.089992317  4.756604528 72.870573872     0.124420510  0.210234001  0.015520414


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.561E+02 -.239E-12 -.121E+04   -.587E+02 -.559E-14 0.122E+04   0.226E+01 -.388E-18 -.327E+01   0.995E-02 -.100E-14 0.513E-01
   0.645E+02 0.238E-12 -.767E+03   -.671E+02 -.403E-14 0.772E+03   0.275E+01 0.102E-20 -.505E+01   0.651E-03 -.163E-14 0.853E-01
   0.811E+02 -.238E-12 -.110E+04   -.831E+02 -.412E-14 0.110E+04   0.201E+01 -.921E-20 -.374E+01   0.525E-02 0.108E-13 0.803E-01
   0.627E+02 -.407E-13 0.105E+03   -.653E+02 -.683E-14 -.100E+03   0.275E+01 -.296E-21 -.508E+01   0.610E-04 0.767E-14 0.798E-01
   0.631E+02 -.881E-12 0.214E+03   -.657E+02 -.192E-14 -.209E+03   0.276E+01 -.597E-21 -.509E+01   -.226E-04 -.488E-14 0.789E-01
   0.642E+02 0.502E-15 0.543E+03   -.668E+02 -.384E-14 -.537E+03   0.279E+01 -.996E-19 -.513E+01   -.600E-04 0.169E-13 0.762E-01
   0.628E+02 -.359E-12 -.221E+03   -.654E+02 -.317E-14 0.227E+03   0.275E+01 -.160E-20 -.508E+01   -.341E-04 0.107E-14 0.818E-01
   0.618E+02 -.190E-12 0.432E+03   -.644E+02 -.463E-14 -.427E+03   0.274E+01 0.606E-19 -.505E+01   0.247E-03 0.442E-14 0.786E-01
   0.541E+02 -.211E-12 0.757E+03   -.567E+02 -.317E-14 -.752E+03   0.267E+01 0.141E-18 -.479E+01   0.740E-03 0.119E-13 0.757E-01
   0.629E+02 0.335E-13 -.112E+03   -.655E+02 -.360E-14 0.118E+03   0.276E+01 -.136E-21 -.508E+01   0.178E-04 0.835E-14 0.812E-01
   0.629E+02 0.231E-12 0.322E+03   -.655E+02 -.500E-14 -.317E+03   0.275E+01 0.111E-20 -.507E+01   -.277E-03 -.396E-14 0.787E-01
   0.651E+02 0.199E-12 0.646E+03   -.677E+02 -.491E-15 -.641E+03   0.281E+01 -.142E-18 -.517E+01   -.196E-02 0.107E-13 0.764E-01
   0.630E+02 0.149E-11 -.439E+03   -.656E+02 -.159E-14 0.445E+03   0.275E+01 0.338E-21 -.508E+01   0.205E-03 0.824E-14 0.833E-01
   0.603E+02 -.334E-13 -.977E+03   -.630E+02 -.165E-14 0.982E+03   0.283E+01 0.390E-20 -.524E+01   -.627E-02 0.350E-14 0.824E-01
   0.486E+02 0.436E-12 0.103E+04   -.520E+02 -.207E-14 -.102E+04   0.268E+01 0.678E-18 -.509E+01   -.157E-01 0.158E-13 0.579E-01
   0.631E+02 0.352E-12 -.656E+03   -.657E+02 -.365E-14 0.661E+03   0.273E+01 0.168E-20 -.504E+01   -.755E-03 0.404E-14 0.843E-01
   0.630E+02 0.231E-13 -.330E+03   -.655E+02 -.339E-14 0.335E+03   0.275E+01 -.332E-20 -.507E+01   -.100E-03 0.701E-14 0.827E-01
   0.623E+02 0.949E-13 -.548E+03   -.649E+02 -.169E-14 0.553E+03   0.276E+01 -.728E-21 -.510E+01   0.122E-04 0.156E-13 0.833E-01
   0.892E+02 0.116E-12 -.132E+04   -.914E+02 -.716E-15 0.132E+04   0.138E+01 0.301E-18 -.307E+01   0.328E-02 0.206E-14 0.497E-02
   0.827E+02 -.236E-12 0.963E+03   -.855E+02 -.502E-14 -.957E+03   0.243E+01 -.509E-17 -.537E+01   -.196E-01 0.150E-13 0.628E-01
   0.628E+02 0.461E-12 -.364E+01   -.654E+02 0.126E-15 0.890E+01   0.275E+01 0.321E-20 -.507E+01   -.388E-04 0.233E-13 0.805E-01
   0.642E+02 0.234E-11 0.877E+03   -.667E+02 -.527E-15 -.872E+03   0.238E+01 0.217E-17 -.499E+01   -.417E-02 0.981E-14 0.652E-01
   0.596E+02 -.266E-12 -.877E+03   -.622E+02 -.313E-14 0.882E+03   0.277E+01 0.208E-20 -.508E+01   0.162E-02 0.122E-13 0.811E-01
   0.393E+02 -.552E-12 -.128E+04   -.420E+02 -.244E-14 0.128E+04   0.229E+01 0.183E-19 -.337E+01   -.178E-01 0.685E-14 0.344E-01
   0.153E+02 -.117E-12 -.827E+02   -.180E+02 -.123E-14 0.877E+02   0.282E+01 0.235E-20 -.529E+01   -.315E-04 -.958E-15 0.206E-01
   0.151E+02 0.299E-14 -.164E+03   -.177E+02 -.762E-15 0.169E+03   0.282E+01 0.279E-20 -.529E+01   -.828E-04 0.346E-14 0.209E-01
   0.154E+02 0.442E-12 -.137E+03   -.180E+02 -.261E-15 0.142E+03   0.282E+01 -.164E-20 -.529E+01   0.955E-04 0.437E-15 0.210E-01
   0.154E+02 0.856E-12 -.283E+02   -.180E+02 -.628E-15 0.333E+02   0.282E+01 0.315E-20 -.529E+01   -.925E-05 0.276E-14 0.203E-01
   0.154E+02 -.239E-13 -.110E+03   -.181E+02 -.789E-15 0.115E+03   0.282E+01 -.184E-20 -.529E+01   -.440E-04 0.821E-17 0.209E-01
   0.153E+02 -.149E-14 -.556E+02   -.180E+02 0.295E-15 0.606E+02   0.282E+01 0.161E-20 -.529E+01   0.600E-05 -.205E-15 0.205E-01
   0.135E+02 -.209E-12 -.247E+03   -.162E+02 -.121E-14 0.252E+03   0.282E+01 0.659E-20 -.529E+01   0.128E-03 0.210E-14 0.192E-01
   0.153E+02 -.134E-13 -.108E+01   -.180E+02 -.890E-15 0.608E+01   0.282E+01 0.168E-20 -.529E+01   -.266E-06 0.236E-15 0.201E-01
   0.154E+02 0.209E-13 0.108E+03   -.181E+02 -.619E-15 -.103E+03   0.282E+01 0.247E-20 -.529E+01   0.773E-04 0.278E-14 0.194E-01
   0.154E+02 -.105E-13 0.261E+02   -.180E+02 0.547E-15 -.211E+02   0.282E+01 -.294E-20 -.529E+01   0.105E-04 -.840E-15 0.199E-01
   0.156E+02 0.359E-13 -.332E+03   -.180E+02 -.360E-15 0.336E+03   0.279E+01 0.772E-19 -.523E+01   0.240E-02 0.319E-15 0.735E-02
   0.144E+02 -.243E-13 0.237E+03   -.171E+02 0.594E-15 -.232E+03   0.284E+01 0.277E-20 -.533E+01   -.362E-02 0.158E-14 0.191E-01
   0.157E+02 -.508E-13 -.191E+03   -.183E+02 -.145E-15 0.196E+03   0.282E+01 0.508E-21 -.529E+01   -.316E-03 0.110E-14 0.213E-01
   0.159E+02 0.329E-13 -.220E+03   -.186E+02 0.127E-15 0.225E+03   0.282E+01 0.306E-21 -.529E+01   0.264E-03 -.170E-14 0.214E-01
   0.269E+02 0.120E-13 -.309E+03   -.294E+02 -.113E-14 0.314E+03   0.277E+01 -.264E-19 -.523E+01   0.316E-02 0.133E-14 0.160E-01
   0.152E+02 0.168E-12 0.805E+02   -.179E+02 -.107E-14 -.756E+02   0.282E+01 -.210E-20 -.529E+01   0.183E-04 0.218E-14 0.197E-01
   0.145E+02 -.478E-13 0.162E+03   -.171E+02 -.159E-15 -.157E+03   0.281E+01 0.508E-20 -.527E+01   -.426E-03 0.127E-14 0.201E-01
   0.139E+02 0.203E-12 -.341E+03   -.163E+02 -.114E-15 0.346E+03   0.280E+01 0.158E-18 -.522E+01   -.511E-02 0.857E-15 0.214E-02
   0.154E+02 0.217E-13 0.533E+02   -.180E+02 -.957E-15 -.483E+02   0.282E+01 0.198E-20 -.529E+01   -.320E-04 -.400E-15 0.198E-01
   0.158E+02 0.170E-12 0.135E+03   -.184E+02 -.979E-15 -.130E+03   0.282E+01 -.286E-20 -.529E+01   -.308E-03 0.970E-15 0.194E-01
   0.186E+02 -.971E-13 0.216E+03   -.214E+02 -.108E-14 -.211E+03   0.283E+01 -.409E-19 -.531E+01   -.325E-02 0.138E-14 0.186E-01
   0.149E+02 0.130E-12 0.191E+03   -.176E+02 0.779E-15 -.186E+03   0.281E+01 0.924E-19 -.529E+01   -.193E-03 0.684E-15 0.183E-01
   0.279E+02 0.239E-13 -.342E+03   -.304E+02 -.467E-15 0.346E+03   0.277E+01 -.346E-19 -.520E+01   0.415E-02 0.722E-15 -.905E-02
   0.150E+02 -.388E-13 -.270E+03   -.177E+02 0.512E-15 0.275E+03   0.282E+01 0.134E-19 -.530E+01   -.338E-02 -.121E-15 0.214E-01
   -.563E+02 -.289E-13 -.942E+03   0.746E+02 -.122E-14 0.908E+03   -.181E+02 -.288E-18 0.345E+02   0.255E-03 0.121E-13 0.109E+00
   -.682E+02 -.168E-12 -.805E+03   0.862E+02 0.438E-14 0.771E+03   -.177E+02 0.119E-19 0.342E+02   -.311E-02 0.249E-14 0.103E+00
   -.667E+02 0.201E-11 -.674E+03   0.848E+02 0.443E-14 0.640E+03   -.177E+02 -.360E-20 0.343E+02   0.152E-02 -.768E-15 0.104E+00
   -.658E+02 -.105E-13 -.109E+04   0.839E+02 0.423E-14 0.106E+04   -.175E+02 0.546E-18 0.345E+02   0.722E-02 -.164E-13 0.903E-01
   -.654E+02 0.713E-12 -.400E+03   0.835E+02 0.339E-14 0.365E+03   -.178E+02 0.747E-20 0.343E+02   -.506E-03 -.720E-14 0.105E+00
   -.655E+02 0.136E-11 0.416E+03   0.836E+02 0.369E-14 -.450E+03   -.178E+02 -.206E-19 0.343E+02   -.468E-04 0.296E-13 0.997E-01
   -.652E+02 -.221E-12 -.128E+03   0.833E+02 0.977E-15 0.941E+02   -.178E+02 0.194E-19 0.343E+02   0.106E-03 0.468E-14 0.103E+00
   -.393E+02 0.978E-13 0.159E+04   0.577E+02 0.405E-14 -.163E+04   -.174E+02 0.661E-17 0.370E+02   -.171E-01 0.932E-14 -.483E-02
   -.100E+03 0.118E-12 0.163E+04   0.121E+03 -.593E-15 -.167E+04   -.199E+02 -.728E-18 0.376E+02   0.321E-01 0.103E-13 -.552E-01
   -.927E+02 0.669E-12 0.138E+04   0.112E+03 0.381E-15 -.141E+04   -.185E+02 0.583E-18 0.349E+02   0.136E-01 -.258E-14 0.661E-01
   -.588E+02 -.456E-12 0.152E+04   0.771E+02 0.123E-14 -.155E+04   -.175E+02 -.748E-17 0.365E+02   -.471E-02 -.431E-14 0.390E-01
   -.605E+02 0.739E-13 0.110E+04   0.786E+02 0.674E-14 -.113E+04   -.177E+02 0.248E-18 0.341E+02   -.139E-02 0.822E-14 0.927E-01
   -.625E+02 0.104E-11 0.122E+04   0.806E+02 -.245E-17 -.126E+04   -.178E+02 0.719E-18 0.340E+02   -.271E-02 -.937E-15 0.909E-01
   -.658E+02 -.336E-12 0.823E+03   0.839E+02 0.659E-14 -.857E+03   -.178E+02 -.791E-20 0.343E+02   -.552E-03 -.208E-13 0.982E-01
   -.676E+02 0.169E-11 0.962E+03   0.857E+02 0.800E-15 -.997E+03   -.178E+02 0.366E-19 0.343E+02   0.138E-02 -.170E-13 0.967E-01
   -.655E+02 -.251E-12 0.553E+03   0.836E+02 0.192E-14 -.587E+03   -.178E+02 -.165E-19 0.343E+02   0.234E-03 0.581E-14 0.987E-01
   -.646E+02 -.120E-11 0.689E+03   0.827E+02 -.852E-16 -.723E+03   -.178E+02 0.139E-20 0.342E+02   -.211E-03 -.177E-13 0.977E-01
   -.653E+02 0.714E-13 0.280E+03   0.833E+02 0.493E-14 -.314E+03   -.178E+02 -.123E-19 0.343E+02   0.223E-05 0.100E-13 0.100E+00
   -.511E+02 0.920E-13 -.129E+04   0.695E+02 0.488E-14 0.126E+04   -.173E+02 0.187E-18 0.334E+02   -.162E-01 -.179E-14 0.695E-01
   -.653E+02 -.958E-13 0.821E+01   0.834E+02 0.340E-14 -.422E+02   -.178E+02 -.168E-19 0.343E+02   -.713E-04 0.377E-14 0.102E+00
   -.654E+02 0.132E-12 0.144E+03   0.835E+02 0.179E-15 -.178E+03   -.178E+02 -.254E-19 0.343E+02   0.310E-04 -.304E-15 0.101E+00
   -.657E+02 0.899E-13 -.264E+03   0.837E+02 0.165E-14 0.230E+03   -.178E+02 -.231E-19 0.343E+02   0.119E-03 -.538E-15 0.104E+00
   -.641E+02 0.384E-13 -.537E+03   0.822E+02 0.338E-14 0.502E+03   -.178E+02 0.266E-20 0.343E+02   0.170E-03 -.103E-13 0.106E+00
   -.895E+02 0.139E-11 -.120E+04   0.107E+03 0.380E-14 0.117E+04   -.173E+02 -.789E-18 0.345E+02   -.125E-01 0.193E-14 0.714E-01
 -----------------------------------------------------------------------------------------------
   0.314E+03 0.111E-10 -.585E+03   -.341E-12 -.190E-13 0.227E-11   -.298E+03 -.253E-17 0.589E+03   -.536E-01 0.202E-12 0.413E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
    -22.46762      0.00000     42.52675        -0.578590     -0.000000      0.953166
    -20.48407      0.00000     38.77229        -0.058928      0.000000      0.168473
    -19.69923      2.37830     41.58814        -0.144639      0.000000      0.429487
    -16.51698      0.00000     31.26338        -0.048884     -0.000000      0.156569
    -13.74860      2.37830     30.32476        -0.047192     -0.000000      0.152831
    -14.53343      0.00000     27.50892        -0.047888     -0.000000      0.143085
    -15.73214      2.37830     34.07922        -0.048974     -0.000000      0.156748
     -8.21183      2.37830     28.44753        -0.051950     -0.000000      0.164647
     -8.99667      0.00000     25.63169        -0.163027     -0.000000      0.358659
    -12.96376      0.00000     33.14060        -0.048968     -0.000000      0.156661
    -10.98021      0.00000     29.38615        -0.052232     -0.000000      0.164864
    -11.76505      2.37830     26.57030        -0.043585      0.000000      0.144937
    -12.17892      2.37830     35.95645        -0.049321      0.000000      0.156806
    -16.93085      0.00000     40.64952        -0.048556     -0.000000      0.160819
     -9.78151      2.37830     22.81584        -1.007709     -0.000000      1.824508
    -17.71569      2.37830     37.83368        -0.053124      0.000000      0.166744
    -18.50053      0.00000     35.01783        -0.049470     -0.000000      0.157665
    -14.94730      0.00000     36.89506        -0.047286     -0.000000      0.153247
    -18.91439      0.00000     44.40398        -1.033940      0.000000      2.111196
    -12.54989      0.00000     23.75446        -0.589535      0.000000      1.167636
    -10.19537      2.37830     32.20199        -0.049903     -0.000000      0.158863
     -6.22828      2.37830     24.69307        -0.376238     -0.000000      0.823625
    -14.16246      2.37830     39.71091        -0.054193     -0.000000      0.158304
    -16.14601      2.37830     43.46537        -0.609987      0.000000      0.816184
    -16.24245      2.37830     35.04512        -0.047561      0.000000     -0.381671
    -15.45761      0.00000     37.86097        -0.053260     -0.000000     -0.370929
    -12.68922      2.37830     36.92235        -0.048868     -0.000000     -0.381595
    -10.70568      2.37830     33.16790        -0.047467      0.000000     -0.381951
    -19.01083      0.00000     35.98374        -0.046867     -0.000000     -0.382990
    -13.47406      0.00000     34.10651        -0.048454     -0.000000     -0.380331
    -14.67277      2.37830     40.67681        -0.053840     -0.000000     -0.375569
    -17.02728      0.00000     32.22928        -0.047919     -0.000000     -0.382312
    -15.04374      0.00000     28.47482        -0.052996     -0.000000     -0.379140
    -14.25890      2.37830     31.29067        -0.048779     -0.000000     -0.380027
    -22.97792      0.00000     43.49266         0.143668     -0.000000     -0.570190
    -10.29181      2.37830     23.78175        -0.063350     -0.000000     -0.267420
    -18.22599      2.37830     38.79958        -0.031897     -0.000000     -0.405134
    -20.99437      0.00000     39.73820        -0.045845     -0.000000     -0.384855
    -20.20954      2.37830     42.55404         0.059133     -0.000000     -0.512778
     -8.72213      2.37830     29.41344        -0.046152      0.000000     -0.387010
     -9.50697      0.00000     26.59759        -0.023332     -0.000000     -0.385835
    -16.65631      2.37830     44.43127         0.102846      0.000000     -0.531350
    -11.49052      0.00000     30.35205        -0.046612     -0.000000     -0.380431
    -12.27535      2.37830     27.53621        -0.050197     -0.000000     -0.365549
    -13.06019      0.00000     24.72036        -0.147148     -0.000000     -0.343170
     -6.73859      2.37830     25.65898        -0.105777     -0.000000     -0.410552
    -19.42470      0.00000     45.36989         0.080619     -0.000000     -0.615612
    -17.44115      0.00000     41.61543        -0.100323     -0.000000     -0.275046
    -19.15739      2.37830     40.56255         0.037521     -0.000000      0.251542
    -16.38901      0.00000     39.62393         0.117779     -0.000000      0.181248
    -13.62063      2.37830     38.68532         0.103094      0.000000      0.219767
    -21.92578      0.00000     41.50116         0.432060     -0.000000     -0.228809
    -17.17385      2.37830     36.80809         0.093867      0.000000      0.226005
     -9.65354      2.37830     31.17640         0.095974      0.000000      0.225704
    -11.63708      2.37830     34.93086         0.097070     -0.000000      0.224404
    -12.00805      0.00000     22.72887         0.788948     -0.000000     -0.983390
     -9.23967      2.37830     21.79025         1.056504     -0.000000     -1.675776
     -8.45483      0.00000     24.60610         0.218810     -0.000000     -0.111681
     -5.68645      2.37830     23.66748         0.591416      0.000000     -0.593727
    -13.99160      0.00000     26.48333         0.122931     -0.000000      0.206944
    -11.22321      2.37830     25.54471         0.096569     -0.000000      0.178019
    -10.43837      0.00000     28.36056         0.088370     -0.000000      0.228534
     -7.66999      2.37830     27.42194         0.104381      0.000000      0.232348
    -15.97514      0.00000     30.23779         0.099522      0.000000      0.224636
    -13.20676      2.37830     29.29917         0.098276      0.000000      0.221320
    -12.42192      0.00000     32.11502         0.096514     -0.000000      0.224198
    -18.37256      0.00000     43.37839         0.912274     -0.000000     -1.365512
    -17.95869      0.00000     33.99224         0.096719     -0.000000      0.224672
    -15.19030      2.37830     33.05363         0.097281     -0.000000      0.224112
    -14.40546      0.00000     35.86947         0.098096     -0.000000      0.222394
    -19.94223      0.00000     37.74670         0.101958     -0.000000      0.217522
    -15.60417      2.37830     42.43978         0.428565      0.000000     -0.148753
 -----------------------------------------------------------------------------------
    total drift:                               15.790098      0.000000      8.340515


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -477.56380129 eV

  energy  without entropy=     -477.56380129  energy(sigma->0) =     -477.56380129
 


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


    POTLOK:  cpu time      1.1543: real time      1.1654


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


 writing wavefunctions
     LOOP+:  cpu time   2811.2746: real time   2834.8144
 -----------------------------------------------------------------------------
|                                                                             |
|           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:   -4.665144;  239.947497 electrons
         Band energy:-0.296813E+04;  BLOECHL correction:   -0.003002

 total amount of memory used by VASP MPI-rank0   616493. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     123125. kBytes
   fftplans  :      78234. kBytes
   grid      :     138091. kBytes
   one-center:         55. kBytes
   wavefun   :     246988. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     2900.805
                            User time (sec):     2821.761
                          System time (sec):       79.044
                         Elapsed time (sec):     2925.467
  
                   Maximum memory used (kb):     1119440.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       651531
                          Major page faults:          105
                 Voluntary context switches:         1439
