 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.27  17:08:54
 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
   IBRION = -1
   LWAVE = TRUE
   LCHARG = TRUE
   ENCUT = 900.000     	
   EDIFF = 1.0e-06
   SIGMA = 0.02
   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  0.232  0.000  0.015-  35 1.09  56 1.16
   2  0.698  0.000  0.015-  38 1.09  52 1.16
   3  0.721  0.500  0.515-  39 1.09  49 1.16
   4  0.512  0.000  0.015-  32 1.09  68 1.16
   5  0.442  0.500  0.515-  34 1.09  65 1.16
   6  0.418  0.000  0.015-  33 1.09  64 1.16
   7  0.535  0.500  0.515-  25 1.09  69 1.16
   8  0.395  0.500  0.515-  40 1.09  63 1.16
   9  0.372  0.000  0.015-  41 1.09  62 1.16
  10  0.558  0.000  0.015-  30 1.09  70 1.16
  11  0.465  0.000  0.015-  43 1.09  66 1.16
  12  0.349  0.500  0.515-  44 1.09  61 1.16
  13  0.582  0.500  0.515-  27 1.09  55 1.16
  14  0.745  0.000  0.015-  48 1.09  67 1.16
  15  0.255  0.500  0.515-  36 1.09  57 1.16
  16  0.628  0.500  0.515-  37 1.09  53 1.16
  17  0.605  0.000  0.015-  29 1.09  71 1.16
  18  0.651  0.000  0.015-  26 1.09  50 1.16
  19  0.279  0.000  0.015-  47 1.09  58 1.16
  20  0.325  0.000  0.015-  45 1.09  60 1.16
  21  0.488  0.500  0.515-  28 1.09  54 1.16
  22  0.302  0.500  0.515-  46 1.09  59 1.16
  23  0.675  0.500  0.515-  31 1.09  51 1.16
  24  0.768  0.500  0.515-  42 1.09  72 1.16
  25  0.535  0.500  0.772-   7 1.09
  26  0.651  0.000  0.272-  18 1.09
  27  0.582  0.500  0.772-  13 1.09
  28  0.488  0.500  0.772-  21 1.09
  29  0.605  0.000  0.272-  17 1.09
  30  0.558  0.000  0.272-  10 1.09
  31  0.675  0.500  0.772-  23 1.09
  32  0.512  0.000  0.272-   4 1.09
  33  0.418  0.000  0.272-   6 1.09
  34  0.442  0.500  0.772-   5 1.09
  35  0.232  0.000  0.272-   1 1.09
  36  0.255  0.500  0.772-  15 1.09
  37  0.628  0.500  0.772-  16 1.09
  38  0.698  0.000  0.272-   2 1.09
  39  0.721  0.500  0.772-   3 1.09
  40  0.395  0.500  0.772-   8 1.09
  41  0.372  0.000  0.272-   9 1.09
  42  0.768  0.500  0.772-  24 1.09
  43  0.465  0.000  0.272-  11 1.09
  44  0.349  0.500  0.772-  12 1.09
  45  0.325  0.000  0.272-  20 1.09
  46  0.302  0.500  0.772-  22 1.09
  47  0.279  0.000  0.272-  19 1.09
  48  0.745  0.000  0.272-  14 1.09
  49  0.721  0.500  0.241-   3 1.16
  50  0.651  0.000  0.741-  18 1.16
  51  0.675  0.500  0.241-  23 1.16
  52  0.698  0.000  0.741-   2 1.16
  53  0.628  0.500  0.241-  16 1.16
  54  0.488  0.500  0.241-  21 1.16
  55  0.582  0.500  0.241-  13 1.16
  56  0.232  0.000  0.741-   1 1.16
  57  0.255  0.500  0.241-  15 1.16
  58  0.279  0.000  0.741-  19 1.16
  59  0.302  0.500  0.241-  22 1.16
  60  0.325  0.000  0.741-  20 1.16
  61  0.349  0.500  0.241-  12 1.16
  62  0.372  0.000  0.741-   9 1.16
  63  0.395  0.500  0.241-   8 1.16
  64  0.418  0.000  0.741-   6 1.16
  65  0.442  0.500  0.241-   5 1.16
  66  0.465  0.000  0.741-  11 1.16
  67  0.745  0.000  0.741-  14 1.16
  68  0.512  0.000  0.741-   4 1.16
  69  0.535  0.500  0.241-   7 1.16
  70  0.558  0.000  0.741-  10 1.16
  71  0.605  0.000  0.741-  17 1.16
  72  0.768  0.500  0.241-  24 1.16
 
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     4.2462230307
 B/A-ratio  =     1.1201965825
 C/A-ratio  =    20.3037487881
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   0.0000000000,  -4.2462230307)
 A2 = (   0.0000000000,   4.7566045276,   0.0000000000)
 A3 = (  86.2142457139,   0.0000000000,   0.0000000000)


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

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


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1h.
 The point group associated with its full space group is C_2v.


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

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


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1h.
 The point group associated with its full space group is C_2v.


 Subroutine INISYM returns: Found  4 space group operations
 (whereof  2 operations are pure point group operations),
 and found     1 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :    1741.3212

  direct lattice vectors                    reciprocal lattice vectors
    86.214245714  0.000000000  0.000000000     0.011599011  0.000000000  0.000000000
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
    86.214245714  4.756604528  4.246223031     0.011599011  0.210234001  0.235503409

  position of ions in fractional coordinates (direct lattice)
     0.231980224  0.000000000  0.014532289
     0.698101574  0.000000000  0.014532289
     0.721407641  0.500000000  0.514532289
     0.511653034  0.000000000  0.014532289
     0.441734831  0.500000000  0.514532289
     0.418428764  0.000000000  0.014532289
     0.534959101  0.500000000  0.514532289
     0.395122696  0.500000000  0.514532289
     0.371816629  0.000000000  0.014532289
     0.558265169  0.000000000  0.014532289
     0.465040899  0.000000000  0.014532289
     0.348510561  0.500000000  0.514532289
     0.581571236  0.500000000  0.514532289
     0.744713709  0.000000000  0.014532289
     0.255286291  0.500000000  0.514532289
     0.628183371  0.500000000  0.514532289
     0.604877304  0.000000000  0.014532289
     0.651489439  0.000000000  0.014532289
     0.278592359  0.000000000  0.014532289
     0.325204494  0.000000000  0.014532289
     0.488346966  0.500000000  0.514532289
     0.301898426  0.500000000  0.514532289
     0.674795506  0.500000000  0.514532289
     0.768019776  0.500000000  0.514532289
     0.534959101  0.500000000  0.771801134
     0.651489439  0.000000000  0.271801134
     0.581571236  0.500000000  0.771801134
     0.488346966  0.500000000  0.771801134
     0.604877304  0.000000000  0.271801134
     0.558265169  0.000000000  0.271801134
     0.674795506  0.500000000  0.771801134
     0.511653034  0.000000000  0.271801134
     0.418428764  0.000000000  0.271801134
     0.441734831  0.500000000  0.771801134
     0.231980224  0.000000000  0.271801134
     0.255286291  0.500000000  0.771801134
     0.628183371  0.500000000  0.771801134
     0.698101574  0.000000000  0.271801134
     0.721407641  0.500000000  0.771801134
     0.395122696  0.500000000  0.771801134
     0.371816629  0.000000000  0.271801134
     0.768019776  0.500000000  0.771801134
     0.465040899  0.000000000  0.271801134
     0.348510561  0.500000000  0.771801134
     0.325204494  0.000000000  0.271801134
     0.301898426  0.500000000  0.771801134
     0.278592359  0.000000000  0.271801134
     0.744713709  0.000000000  0.271801134
     0.721407641  0.500000000  0.241366530
     0.651489439  0.000000000  0.741366530
     0.674795506  0.500000000  0.241366530
     0.698101574  0.000000000  0.741366530
     0.628183371  0.500000000  0.241366530
     0.488346966  0.500000000  0.241366530
     0.581571236  0.500000000  0.241366530
     0.231980224  0.000000000  0.741366530
     0.255286291  0.500000000  0.241366530
     0.278592359  0.000000000  0.741366530
     0.301898426  0.500000000  0.241366530
     0.325204494  0.000000000  0.741366530
     0.348510561  0.500000000  0.241366530
     0.371816629  0.000000000  0.741366530
     0.395122696  0.500000000  0.241366530
     0.418428764  0.000000000  0.741366530
     0.441734831  0.500000000  0.241366530
     0.465040899  0.000000000  0.741366530
     0.744713709  0.000000000  0.741366530
     0.511653034  0.000000000  0.741366530
     0.534959101  0.500000000  0.241366530
     0.558265169  0.000000000  0.741366530
     0.604877304  0.000000000  0.741366530
     0.768019776  0.500000000  0.241366530

  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:    1    5    5

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.011599011  0.000000000  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.042046800  0.000000000     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.047100682     0.000000000  0.000000000  0.200000000

  Length of vectors
     0.011599011  0.042046800  0.047100682

  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
  0.000000  0.200000  0.000000      2.000000
  0.000000  0.400000  0.000000      2.000000
  0.000000  0.000000  0.200000      2.000000
  0.000000  0.200000  0.200000      4.000000
  0.000000  0.400000  0.200000      4.000000
  0.000000  0.000000  0.400000      2.000000
  0.000000  0.200000  0.400000      4.000000
  0.000000  0.400000  0.400000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000  0.042047  0.000000      2.000000
  0.000000  0.084094  0.000000      2.000000
  0.000000  0.000000  0.047101      2.000000
  0.000000  0.042047  0.047101      4.000000
  0.000000  0.084094  0.047101      4.000000
  0.000000  0.000000  0.094201      2.000000
  0.000000  0.042047  0.094201      4.000000
  0.000000  0.084094  0.094201      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=  12507
   dimension x,y,z NGX =   864 NGY =   48 NGZ =   42
   dimension x,y,z NGXF=  1728 NGYF=   96 NGZF=   84
   support grid    NGXF=  1728 NGYF=   96 NGZF=   84
   ions per type =              24  24  24
   NGX,Y,Z   is equivalent  to a cutoff of  16.66, 16.78, 16.44 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.32, 33.55, 32.89 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. 210.89 11.64 10.39*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=  -0.170E-24a.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  =   0.02  broadening in eV -4-tet -1-fermi 0-gaus

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

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.16E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      24.19       163.21
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.845640  1.598028  9.729626  0.715107
  Thomas-Fermi vector in A             =   1.960861
 
 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 =      F    correct potential (dipole corrections)
   IDIPOL =      0    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 :     1741.32
      direct lattice vectors                 reciprocal lattice vectors
    86.214245714  0.000000000  0.000000000     0.011599011  0.000000000  0.000000000
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
    86.214245714  4.756604528  4.246223031     0.011599011  0.210234001  0.235503409


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     1741.32
      direct lattice vectors                 reciprocal lattice vectors
    86.214245714  0.000000000  0.000000000     0.011599011  0.000000000  0.000000000
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  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
   0.00000000  0.04204680  0.00000000       0.080
   0.00000000  0.08409360  0.00000000       0.080
   0.00000000  0.00000000  0.04710068       0.080
   0.00000000  0.04204680  0.04710068       0.160
   0.00000000  0.08409360  0.04710068       0.160
   0.00000000  0.00000000  0.09420136       0.080
   0.00000000  0.04204680  0.09420136       0.160
   0.00000000  0.08409360  0.09420136       0.160
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.00000000  0.20000000  0.00000000       0.080
   0.00000000  0.40000000  0.00000000       0.080
   0.00000000  0.00000000  0.20000000       0.080
   0.00000000  0.20000000  0.20000000       0.160
   0.00000000  0.40000000  0.20000000       0.160
   0.00000000  0.00000000  0.40000000       0.080
   0.00000000  0.20000000  0.40000000       0.160
   0.00000000  0.40000000  0.40000000       0.160
 
 position of ions in fractional coordinates (direct lattice) 
   0.23198022  0.00000000  0.01453229
   0.69810157  0.00000000  0.01453229
   0.72140764  0.50000000  0.51453229
   0.51165303  0.00000000  0.01453229
   0.44173483  0.50000000  0.51453229
   0.41842876  0.00000000  0.01453229
   0.53495910  0.50000000  0.51453229
   0.39512270  0.50000000  0.51453229
   0.37181663  0.00000000  0.01453229
   0.55826517  0.00000000  0.01453229
   0.46504090  0.00000000  0.01453229
   0.34851056  0.50000000  0.51453229
   0.58157124  0.50000000  0.51453229
   0.74471371  0.00000000  0.01453229
   0.25528629  0.50000000  0.51453229
   0.62818337  0.50000000  0.51453229
   0.60487730  0.00000000  0.01453229
   0.65148944  0.00000000  0.01453229
   0.27859236  0.00000000  0.01453229
   0.32520449  0.00000000  0.01453229
   0.48834697  0.50000000  0.51453229
   0.30189843  0.50000000  0.51453229
   0.67479551  0.50000000  0.51453229
   0.76801978  0.50000000  0.51453229
   0.53495910  0.50000000  0.77180113
   0.65148944  0.00000000  0.27180113
   0.58157124  0.50000000  0.77180113
   0.48834697  0.50000000  0.77180113
   0.60487730  0.00000000  0.27180113
   0.55826517  0.00000000  0.27180113
   0.67479551  0.50000000  0.77180113
   0.51165303  0.00000000  0.27180113
   0.41842876  0.00000000  0.27180113
   0.44173483  0.50000000  0.77180113
   0.23198022  0.00000000  0.27180113
   0.25528629  0.50000000  0.77180113
   0.62818337  0.50000000  0.77180113
   0.69810157  0.00000000  0.27180113
   0.72140764  0.50000000  0.77180113
   0.39512270  0.50000000  0.77180113
   0.37181663  0.00000000  0.27180113
   0.76801978  0.50000000  0.77180113
   0.46504090  0.00000000  0.27180113
   0.34851056  0.50000000  0.77180113
   0.32520449  0.00000000  0.27180113
   0.30189843  0.50000000  0.77180113
   0.27859236  0.00000000  0.27180113
   0.74471371  0.00000000  0.27180113
   0.72140764  0.50000000  0.24136653
   0.65148944  0.00000000  0.74136653
   0.67479551  0.50000000  0.24136653
   0.69810157  0.00000000  0.74136653
   0.62818337  0.50000000  0.24136653
   0.48834697  0.50000000  0.24136653
   0.58157124  0.50000000  0.24136653
   0.23198022  0.00000000  0.74136653
   0.25528629  0.50000000  0.24136653
   0.27859236  0.00000000  0.74136653
   0.30189843  0.50000000  0.24136653
   0.32520449  0.00000000  0.74136653
   0.34851056  0.50000000  0.24136653
   0.37181663  0.00000000  0.74136653
   0.39512270  0.50000000  0.24136653
   0.41842876  0.00000000  0.74136653
   0.44173483  0.50000000  0.24136653
   0.46504090  0.00000000  0.74136653
   0.74471371  0.00000000  0.74136653
   0.51165303  0.00000000  0.74136653
   0.53495910  0.50000000  0.24136653
   0.55826517  0.00000000  0.74136653
   0.60487730  0.00000000  0.74136653
   0.76801978  0.50000000  0.24136653
 
 position of ions in cartesian coordinates  (Angst):
  20.00000000  0.00000000  0.06170734
  60.18630062  0.00000000  0.06170734
  62.19561565  2.37830226  2.18481886
  44.11178037  0.00000000  0.06170734
  38.08383528  2.37830226  2.18481886
  36.07452025  0.00000000  0.06170734
  46.12109540  2.37830226  2.18481886
  34.06520522  2.37830226  2.18481886
  32.05589019  0.00000000  0.06170734
  48.13041043  0.00000000  0.06170734
  40.09315031  0.00000000  0.06170734
  30.04657516  2.37830226  2.18481886
  50.13972547  2.37830226  2.18481886
  64.20493068  0.00000000  0.06170734
  22.00931503  2.37830226  2.18481886
  54.15835553  2.37830226  2.18481886
  52.14904050  0.00000000  0.06170734
  56.16767056  0.00000000  0.06170734
  24.01863006  0.00000000  0.06170734
  28.03726012  0.00000000  0.06170734
  42.10246534  2.37830226  2.18481886
  26.02794509  2.37830226  2.18481886
  58.17698559  2.37830226  2.18481886
  66.21424571  2.37830226  2.18481886
  46.12109540  2.37830226  3.27723975
  56.16767056  0.00000000  1.15412824
  50.13972547  2.37830226  3.27723975
  42.10246534  2.37830226  3.27723975
  52.14904050  0.00000000  1.15412824
  48.13041043  0.00000000  1.15412824
  58.17698559  2.37830226  3.27723975
  44.11178037  0.00000000  1.15412824
  36.07452025  0.00000000  1.15412824
  38.08383528  2.37830226  3.27723975
  20.00000000  0.00000000  1.15412824
  22.00931503  2.37830226  3.27723975
  54.15835553  2.37830226  3.27723975
  60.18630062  0.00000000  1.15412824
  62.19561565  2.37830226  3.27723975
  34.06520522  2.37830226  3.27723975
  32.05589019  0.00000000  1.15412824
  66.21424571  2.37830226  3.27723975
  40.09315031  0.00000000  1.15412824
  30.04657516  2.37830226  3.27723975
  28.03726012  0.00000000  1.15412824
  26.02794509  2.37830226  3.27723975
  24.01863006  0.00000000  1.15412824
  64.20493068  0.00000000  1.15412824
  62.19561565  2.37830226  1.02489612
  56.16767056  0.00000000  3.14800763
  58.17698559  2.37830226  1.02489612
  60.18630062  0.00000000  3.14800763
  54.15835553  2.37830226  1.02489612
  42.10246534  2.37830226  1.02489612
  50.13972547  2.37830226  1.02489612
  20.00000000  0.00000000  3.14800763
  22.00931503  2.37830226  1.02489612
  24.01863006  0.00000000  3.14800763
  26.02794509  2.37830226  1.02489612
  28.03726012  0.00000000  3.14800763
  30.04657516  2.37830226  1.02489612
  32.05589019  0.00000000  3.14800763
  34.06520522  2.37830226  1.02489612
  36.07452025  0.00000000  3.14800763
  38.08383528  2.37830226  1.02489612
  40.09315031  0.00000000  3.14800763
  64.20493068  0.00000000  3.14800763
  44.11178037  0.00000000  3.14800763
  46.12109540  2.37830226  1.02489612
  48.13041043  0.00000000  3.14800763
  52.14904050  0.00000000  3.14800763
  66.21424571  2.37830226  1.02489612
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  107107
 k-point   2 :   0.0000 0.2000 0.0000  plane waves:  106805
 k-point   3 :   0.0000 0.4000 0.0000  plane waves:  106736
 k-point   4 :   0.0000 0.0000 0.2000  plane waves:  106997
 k-point   5 :   0.0000 0.2000 0.2000  plane waves:  106788
 k-point   6 :   0.0000 0.4000 0.2000  plane waves:  106701
 k-point   7 :   0.0000 0.0000 0.4000  plane waves:  106494
 k-point   8 :   0.0000 0.2000 0.4000  plane waves:  106705
 k-point   9 :   0.0000 0.4000 0.4000  plane waves:  106650

 maximum and minimum number of plane-waves per node :     27176    26314

 maximum number of plane-waves:    107107
 maximum index in each direction: 
   IXMAX=  210   IYMAX=   11   IZMAX=   10
   IXMIN= -210   IYMIN=  -12   IZMIN=  -10


 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   378486. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      76838. kBytes
   fftplans  :      42862. kBytes
   grid      :      74317. kBytes
   one-center:         55. kBytes
   wavefun   :     154414. kBytes
 
     INWAV:  cpu time      6.8711: real time      6.9272
 Broyden mixing: mesh for mixing (old mesh)
   NGX =421   NGY = 23   NGZ = 21
  (NGX  =***   NGY  = 96   NGZ  = 84)
  gives a total of 203343 points

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


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


 Maximum index for augmentation-charges          849 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.147
 Maximum number of real-space cells 1x 6x 7
 Maximum number of reciprocal cells17x 1x 1

    FEWALD:  cpu time      0.0034: real time      0.0034


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




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


    POTLOK:  cpu time      0.6362: real time      0.6393
    SETDIJ:  cpu time      0.0069: real time      0.0072
     EDDAV:  cpu time     60.9303: real time     61.4295
 BZINTS: Fermi energy:   -6.229934;  240.000000 electrons
         Band energy:-0.260460E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0053: real time      0.0053
    CHARGE:  cpu time      2.2277: real time      2.2428
    MIXING:  cpu time      0.0244: real time      0.0246
    --------------------------------------------
      LOOP:  cpu time     63.8309: real time     64.3487

 eigenvalue-minimisations  :  3600
 total energy-change (2. order) :-0.4798528E+03  (-0.3090989E-05)
 number of electron     240.0000003 magnetization 
 augmentation part        7.1089736 magnetization 

 Broyden mixing:
  rms(total) = 0.16686E-02    rms(broyden)= 0.16686E-02
  rms(prec ) = 0.17759E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.27149108
  Ewald energy   TEWEN  =    355230.66813624
  -Hartree energ DENC   =   -364239.80798733
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.09885892
  PAW double counting   =     21678.02119496   -21728.06473337
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2604.60009892
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85276203 eV

  energy without entropy =     -479.85276203  energy(sigma->0) =     -479.85276203


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




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


    POTLOK:  cpu time      0.6287: real time      0.6325
    SETDIJ:  cpu time      0.0072: real time      0.0072
     EDDAV:  cpu time     57.3355: real time     57.8215
 BZINTS: Fermi energy:   -6.229383;  240.000000 electrons
         Band energy:-0.260447E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0056: real time      0.0057
    CHARGE:  cpu time      2.2276: real time      2.2420
    MIXING:  cpu time      0.0240: real time      0.0241
    --------------------------------------------
      LOOP:  cpu time     60.2287: real time     60.7331

 eigenvalue-minimisations  :  3368
 total energy-change (2. order) :-0.4952548E-05  (-0.5932612E-05)
 number of electron     240.0000003 magnetization 
 augmentation part        7.1089876 magnetization 

 Broyden mixing:
  rms(total) = 0.11094E-02    rms(broyden)= 0.11094E-02
  rms(prec ) = 0.12561E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1357
  1.1357

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.27149108
  Ewald energy   TEWEN  =    355230.66813624
  -Hartree energ DENC   =   -364239.93946001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.09967177
  PAW double counting   =     21677.85314905   -21727.89690538
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2604.46922611
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85276698 eV

  energy without entropy =     -479.85276698  energy(sigma->0) =     -479.85276698


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




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


    POTLOK:  cpu time      0.6259: real time      0.6294
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     60.4925: real time     60.9889
 BZINTS: Fermi energy:   -6.228684;  240.000000 electrons
         Band energy:-0.260434E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0058: real time      0.0058
    CHARGE:  cpu time      2.2334: real time      2.2477
    MIXING:  cpu time      0.0212: real time      0.0213
    --------------------------------------------
      LOOP:  cpu time     63.3846: real time     63.8989

 eigenvalue-minimisations  :  3568
 total energy-change (2. order) :-0.3900070E-05  (-0.1095727E-05)
 number of electron     240.0000003 magnetization 
 augmentation part        7.1089583 magnetization 

 Broyden mixing:
  rms(total) = 0.57323E-03    rms(broyden)= 0.57323E-03
  rms(prec ) = 0.80463E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2547
  1.2547  1.2547

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.27149108
  Ewald energy   TEWEN  =    355230.66813624
  -Hartree energ DENC   =   -364240.07047452
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.09977382
  PAW double counting   =     21677.78498519   -21727.82883043
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2604.33822863
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85277088 eV

  energy without entropy =     -479.85277088  energy(sigma->0) =     -479.85277088


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




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


    POTLOK:  cpu time      0.6240: real time      0.6275
    SETDIJ:  cpu time      0.0058: real time      0.0059
     EDDAV:  cpu time     58.8164: real time     59.2779
 BZINTS: Fermi energy:   -6.227861;  240.000000 electrons
         Band energy:-0.260418E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0052: real time      0.0053
    CHARGE:  cpu time      2.2365: real time      2.2510
    MIXING:  cpu time      0.0221: real time      0.0222
    --------------------------------------------
      LOOP:  cpu time     61.7101: real time     62.1897

 eigenvalue-minimisations  :  3464
 total energy-change (2. order) :-0.9486004E-05  (-0.4957464E-06)
 number of electron     240.0000003 magnetization 
 augmentation part        7.1089570 magnetization 

 Broyden mixing:
  rms(total) = 0.37139E-03    rms(broyden)= 0.37138E-03
  rms(prec ) = 0.66144E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3238
  1.0298  1.4708  1.4708

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.27149108
  Ewald energy   TEWEN  =    355230.66813624
  -Hartree energ DENC   =   -364240.22809329
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.09978829
  PAW double counting   =     21677.71846305   -21727.76231423
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2604.18062789
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85278037 eV

  energy without entropy =     -479.85278037  energy(sigma->0) =     -479.85278037


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




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


    POTLOK:  cpu time      0.6245: real time      0.6288
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     45.1096: real time     45.4730
 BZINTS: Fermi energy:   -6.226998;  240.000000 electrons
         Band energy:-0.260401E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0051: real time      0.0052
    CHARGE:  cpu time      2.2270: real time      2.2423
    MIXING:  cpu time      0.0242: real time      0.0243
    --------------------------------------------
      LOOP:  cpu time     47.9959: real time     48.3792

 eigenvalue-minimisations  :  2464
 total energy-change (2. order) :-0.9190568E-05  (-0.7940055E-07)
 number of electron     240.0000003 magnetization 
 augmentation part        7.1089575 magnetization 

 Broyden mixing:
  rms(total) = 0.29689E-03    rms(broyden)= 0.29689E-03
  rms(prec ) = 0.61142E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4394
  2.0396  1.5552  0.9542  1.2088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.27149108
  Ewald energy   TEWEN  =    355230.66813624
  -Hartree energ DENC   =   -364240.39513030
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.09969856
  PAW double counting   =     21677.70632581   -21727.75017724
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2604.01351008
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85278956 eV

  energy without entropy =     -479.85278956  energy(sigma->0) =     -479.85278956


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




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


    POTLOK:  cpu time      0.6254: real time      0.6290
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     46.7660: real time     47.1400
 BZINTS: Fermi energy:   -6.225452;  240.000000 electrons
         Band energy:-0.260373E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0053: real time      0.0054
    CHARGE:  cpu time      2.2362: real time      2.2511
    MIXING:  cpu time      0.0237: real time      0.0238
    --------------------------------------------
      LOOP:  cpu time     49.6625: real time     50.0551

 eigenvalue-minimisations  :  2552
 total energy-change (2. order) :-0.1292107E-04  (-0.8086202E-07)
 number of electron     240.0000003 magnetization 
 augmentation part        7.1089490 magnetization 

 Broyden mixing:
  rms(total) = 0.27527E-03    rms(broyden)= 0.27527E-03
  rms(prec ) = 0.58407E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2914
  1.7684  1.7684  1.3667  0.7767  0.7767

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.27149108
  Ewald energy   TEWEN  =    355230.66813624
  -Hartree energ DENC   =   -364240.67583888
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.09960743
  PAW double counting   =     21677.71666262   -21727.76051908
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2603.73271826
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85280248 eV

  energy without entropy =     -479.85280248  energy(sigma->0) =     -479.85280248


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




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


    POTLOK:  cpu time      0.6259: real time      0.6298
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     51.0207: real time     51.4466
 BZINTS: Fermi energy:   -6.224721;  240.000000 electrons
         Band energy:-0.260359E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0054: real time      0.0054
    CHARGE:  cpu time      2.2247: real time      2.2390
    MIXING:  cpu time      0.0235: real time      0.0236
    --------------------------------------------
      LOOP:  cpu time     53.9057: real time     54.3499

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) :-0.4965019E-05  (-0.2805995E-06)
 number of electron     240.0000003 magnetization 
 augmentation part        7.1089613 magnetization 

 Broyden mixing:
  rms(total) = 0.26267E-03    rms(broyden)= 0.26267E-03
  rms(prec ) = 0.56677E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2323
  1.8773  1.8773  1.3750  0.8059  0.8059  0.6526

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.27149108
  Ewald energy   TEWEN  =    355230.66813624
  -Hartree energ DENC   =   -364240.81664943
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.09955168
  PAW double counting   =     21677.70860527   -21727.75245276
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2603.59186592
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85280744 eV

  energy without entropy =     -479.85280744  energy(sigma->0) =     -479.85280744


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




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


    POTLOK:  cpu time      0.6248: real time      0.6281
    SETDIJ:  cpu time      0.0061: real time      0.0062
     EDDAV:  cpu time     45.3628: real time     45.7196
 BZINTS: Fermi energy:   -6.222355;  240.000000 electrons
         Band energy:-0.260316E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0053: real time      0.0053
    CHARGE:  cpu time      2.2323: real time      2.2493
    MIXING:  cpu time      0.0240: real time      0.0241
    --------------------------------------------
      LOOP:  cpu time     48.2553: real time     48.6326

 eigenvalue-minimisations  :  2480
 total energy-change (2. order) :-0.1298417E-04  (-0.3367403E-07)
 number of electron     240.0000003 magnetization 
 augmentation part        7.1089572 magnetization 

 Broyden mixing:
  rms(total) = 0.23205E-03    rms(broyden)= 0.23205E-03
  rms(prec ) = 0.52888E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8637
  5.2942  2.6070  1.3859  1.1174  1.1174  0.8953  0.6287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.27149108
  Ewald energy   TEWEN  =    355230.66813624
  -Hartree energ DENC   =   -364241.24392304
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.09958053
  PAW double counting   =     21677.69931891   -21727.74318333
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2603.16461719
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85282043 eV

  energy without entropy =     -479.85282043  energy(sigma->0) =     -479.85282043


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




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


    POTLOK:  cpu time      0.6321: real time      0.6358
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     65.6765: real time     66.2193
 BZINTS: Fermi energy:   -6.209356;  240.000000 electrons
         Band energy:-0.260078E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0053: real time      0.0054
    CHARGE:  cpu time      2.2292: real time      2.2435
    MIXING:  cpu time      0.0239: real time      0.0239
    --------------------------------------------
      LOOP:  cpu time     68.5726: real time     69.1337

 eigenvalue-minimisations  :  3928
 total energy-change (2. order) :-0.3395944E-04  (-0.1543108E-05)
 number of electron     240.0000003 magnetization 
 augmentation part        7.1089419 magnetization 

 Broyden mixing:
  rms(total) = 0.51171E-03    rms(broyden)= 0.51171E-03
  rms(prec ) = 0.61321E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6403
  5.2555  2.4652  1.2957  1.2957  0.9528  0.9528  0.6558  0.2488

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.27149108
  Ewald energy   TEWEN  =    355230.66813624
  -Hartree energ DENC   =   -364243.63207674
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.09971068
  PAW double counting   =     21677.62687934   -21727.67079695
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2600.77657441
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85285439 eV

  energy without entropy =     -479.85285439  energy(sigma->0) =     -479.85285439


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




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


    POTLOK:  cpu time      0.6325: real time      0.6366
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     57.5975: real time     58.0764
 BZINTS: Fermi energy:   -6.209326;  240.000000 electrons
         Band energy:-0.260076E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0053: real time      0.0053
    CHARGE:  cpu time      2.2298: real time      2.2472
    MIXING:  cpu time      0.0242: real time      0.0244
    --------------------------------------------
      LOOP:  cpu time     60.4950: real time     60.9955

 eigenvalue-minimisations  :  3384
 total energy-change (2. order) :-0.3992245E-05  (-0.3865720E-05)
 number of electron     240.0000003 magnetization 
 augmentation part        7.1089486 magnetization 

 Broyden mixing:
  rms(total) = 0.41246E-03    rms(broyden)= 0.41246E-03
  rms(prec ) = 0.53264E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4678
  5.2782  2.4660  1.3069  1.3069  0.9469  0.9469  0.6647  0.2596  0.0340

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.27149108
  Ewald energy   TEWEN  =    355230.66813624
  -Hartree energ DENC   =   -364243.64566743
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.09967487
  PAW double counting   =     21677.62751567   -21727.67142627
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2600.76295892
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85285838 eV

  energy without entropy =     -479.85285838  energy(sigma->0) =     -479.85285838


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




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


    POTLOK:  cpu time      0.6322: real time      0.6368
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     45.8779: real time     46.2402
 BZINTS: Fermi energy:   -6.209288;  240.000000 electrons
         Band energy:-0.260073E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0053: real time      0.0053
    --------------------------------------------
      LOOP:  cpu time     46.5210: real time     46.8879

 eigenvalue-minimisations  :  2504
 total energy-change (2. order) :-0.9993673E-06  (-0.5678184E-07)
 number of electron     240.0000003 magnetization 
 augmentation part        7.1089486 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       147.27149108
  Ewald energy   TEWEN  =    355230.66813624
  -Hartree energ DENC   =   -364243.67867989
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.09963865
  PAW double counting   =     21677.62915196   -21727.67305276
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2600.72992103
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85285938 eV

  energy without entropy =     -479.85285938  energy(sigma->0) =     -479.85285938


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




 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 -58.0912       2 -58.1161       3 -58.1140       4 -58.1231       5 -58.1213
       6 -58.1208       7 -58.1223       8 -58.1210       9 -58.1215      10 -58.1213
      11 -58.1223      12 -58.1210      13 -58.1208      14 -58.1151      15 -58.1151
      16 -58.1215      17 -58.1210      18 -58.1210      19 -58.1140      20 -58.1188
      21 -58.1231      22 -58.1161      23 -58.1188      24 -58.0912      25 -41.7932
      26 -41.7929      27 -41.7919      28 -41.7941      29 -41.7924      30 -41.7923
      31 -41.7904      32 -41.7941      33 -41.7919      34 -41.7923      35 -41.8163
      36 -41.7796      37 -41.7932      38 -41.7875      39 -41.7857      40 -41.7924
      41 -41.7932      42 -41.8163      43 -41.7932      44 -41.7929      45 -41.7904
      46 -41.7875      47 -41.7857      48 -41.7796      49 -71.7043      50 -71.7112
      51 -71.7090      52 -71.7064      53 -71.7118      54 -71.7134      55 -71.7111
      56 -71.7088      57 -71.7037      58 -71.7043      59 -71.7064      60 -71.7090
      61 -71.7112      62 -71.7118      63 -71.7113      64 -71.7111      65 -71.7116
      66 -71.7126      67 -71.7037      68 -71.7134      69 -71.7126      70 -71.7116
      71 -71.7113      72 -71.7088
 
 
 
 E-fermi :  -6.2093     XC(G=0):  -4.3029     alpha+bet : -2.9594

 Fermi energy:        -6.2092879229

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.0262      2.00000
      2     -21.0204      2.00000
      3     -21.0127      2.00000
      4     -21.0022      2.00000
      5     -20.9906      2.00000
      6     -20.9770      2.00000
      7     -20.9615      2.00000
      8     -20.9449      2.00000
      9     -20.9274      2.00000
     10     -20.9096      2.00000
     11     -20.8919      2.00000
     12     -20.8745      2.00000
     13     -20.8579      2.00000
     14     -20.8424      2.00000
     15     -20.8282      2.00000
     16     -20.8154      2.00000
     17     -20.8040      2.00000
     18     -20.7942      2.00000
     19     -20.7861      2.00000
     20     -20.7796      2.00000
     21     -20.7736      2.00000
     22     -20.7699      2.00000
     23     -20.7660      2.00000
     24     -20.7658      2.00000
     25     -12.0344      2.00000
     26     -12.0311      2.00000
     27     -12.0273      2.00000
     28     -12.0219      2.00000
     29     -12.0169      2.00000
     30     -12.0114      2.00000
     31     -12.0053      2.00000
     32     -11.9989      2.00000
     33     -11.9922      2.00000
     34     -11.9856      2.00000
     35     -11.9793      2.00000
     36     -11.9791      2.00000
     37     -11.9765      2.00000
     38     -11.9736      2.00000
     39     -11.9730      2.00000
     40     -11.9697      2.00000
     41     -11.9672      2.00000
     42     -11.9657      2.00000
     43     -11.9633      2.00000
     44     -11.9628      2.00000
     45     -11.9601      2.00000
     46     -11.9601      2.00000
     47     -11.9575      2.00000
     48     -11.9575      2.00000
     49      -8.0815      2.00000
     50      -8.0814      2.00000
     51      -8.0778      2.00000
     52      -8.0777      2.00000
     53      -8.0747      2.00000
     54      -8.0746      2.00000
     55      -8.0730      2.00000
     56      -8.0706      2.00000
     57      -8.0683      2.00000
     58      -8.0631      2.00000
     59      -8.0529      2.00000
     60      -8.0384      2.00000
     61      -8.0202      2.00000
     62      -7.9991      2.00000
     63      -7.9762      2.00000
     64      -7.9521      2.00000
     65      -7.9280      2.00000
     66      -7.9048      2.00000
     67      -7.8833      2.00000
     68      -7.8643      2.00000
     69      -7.8472      2.00000
     70      -7.8343      2.00000
     71      -7.8252      2.00000
     72      -7.8214      2.00000
     73      -7.5138      2.00000
     74      -7.4968      2.00000
     75      -7.4705      2.00000
     76      -7.4345      2.00000
     77      -7.3906      2.00000
     78      -7.3379      2.00000
     79      -7.2774      2.00000
     80      -7.2104      2.00000
     81      -7.1379      2.00000
     82      -7.1146      2.00000
     83      -7.1142      2.00000
     84      -7.1062      2.00000
     85      -7.1056      2.00000
     86      -7.0972      2.00000
     87      -7.0961      2.00000
     88      -7.0909      2.00000
     89      -7.0824      2.00000
     90      -7.0622      2.00000
     91      -7.0611      2.00000
     92      -7.0335      2.00000
     93      -6.9971      2.00000
     94      -6.9813      2.00000
     95      -6.9536      2.00000
     96      -6.9035      2.00000
     97      -6.8998      2.00000
     98      -6.8477      2.00000
     99      -6.8181      2.00000
    100      -6.7870      2.00000
    101      -6.7374      2.00000
    102      -6.7227      2.00000
    103      -6.6591      2.00000
    104      -6.6561      2.00000
    105      -6.5892      2.00000
    106      -6.5844      2.00000
    107      -6.5239      2.00000
    108      -6.5146      2.00000
    109      -6.4626      2.00000
    110      -6.4507      2.00000
    111      -6.4073      2.00000
    112      -6.3937      2.00000
    113      -6.3620      2.00000
    114      -6.3441      2.00000
    115      -6.3280      2.00000
    116      -6.3081      2.00000
    117      -6.3022      2.00000
    118      -6.2701      2.00000
    119      -6.2471      2.00000
    120      -6.2345      2.00000
    121       1.0776      0.00000
    122       1.0974      0.00000
    123       1.1282      0.00000
    124       1.1706      0.00000
    125       1.2228      0.00000
    126       1.2857      0.00000
    127       1.3582      0.00000
    128       1.4176      0.00000
    129       1.4201      0.00000
    130       1.4289      0.00000
    131       1.4394      0.00000
    132       1.4398      0.00000
    133       1.4461      0.00000
    134       1.4689      0.00000
    135       1.4735      0.00000
    136       1.4981      0.00000
    137       1.5200      0.00000
    138       1.5266      0.00000
    139       1.5280      0.00000
    140       1.5514      0.00000
    141       1.5672      0.00000
    142       1.5813      0.00000
    143       1.6228      0.00000
    144       1.6563      0.00000
    145       1.7227      0.00000
    146       1.7436      0.00000
    147       1.8262      0.00000
    148       1.8402      0.00000
    149       1.9316      0.00000
    150       1.9405      0.00000
    151       2.0259      0.00000
    152       2.0374      0.00000
    153       2.0734      0.00000
    154       2.1180      0.00000
    155       2.1419      0.00000
    156       2.1654      0.00000
    157       2.2070      0.00000
    158       2.2436      0.00000
    159       2.3400      0.00000
    160       2.3454      0.00000

 k-point     2 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -21.0004      2.00000
      2     -20.9952      2.00000
      3     -20.9884      2.00000
      4     -20.9791      2.00000
      5     -20.9691      2.00000
      6     -20.9574      2.00000
      7     -20.9442      2.00000
      8     -20.9300      2.00000
      9     -20.9153      2.00000
     10     -20.9003      2.00000
     11     -20.8856      2.00000
     12     -20.8714      2.00000
     13     -20.8579      2.00000
     14     -20.8455      2.00000
     15     -20.8343      2.00000
     16     -20.8244      2.00000
     17     -20.8159      2.00000
     18     -20.8086      2.00000
     19     -20.8027      2.00000
     20     -20.7985      2.00000
     21     -20.7944      2.00000
     22     -20.7923      2.00000
     23     -20.7879      2.00000
     24     -20.7879      2.00000
     25     -12.0347      2.00000
     26     -12.0308      2.00000
     27     -12.0260      2.00000
     28     -12.0195      2.00000
     29     -12.0134      2.00000
     30     -12.0066      2.00000
     31     -11.9991      2.00000
     32     -11.9916      2.00000
     33     -11.9892      2.00000
     34     -11.9858      2.00000
     35     -11.9837      2.00000
     36     -11.9811      2.00000
     37     -11.9765      2.00000
     38     -11.9750      2.00000
     39     -11.9697      2.00000
     40     -11.9694      2.00000
     41     -11.9632      2.00000
     42     -11.9627      2.00000
     43     -11.9582      2.00000
     44     -11.9576      2.00000
     45     -11.9542      2.00000
     46     -11.9536      2.00000
     47     -11.9524      2.00000
     48     -11.9522      2.00000
     49      -8.1429      2.00000
     50      -8.1330      2.00000
     51      -8.1188      2.00000
     52      -8.1008      2.00000
     53      -8.0819      2.00000
     54      -8.0631      2.00000
     55      -8.0471      2.00000
     56      -8.0364      2.00000
     57      -8.0313      2.00000
     58      -8.0283      2.00000
     59      -8.0239      2.00000
     60      -8.0171      2.00000
     61      -8.0076      2.00000
     62      -7.9957      2.00000
     63      -7.9820      2.00000
     64      -7.9673      2.00000
     65      -7.9524      2.00000
     66      -7.9380      2.00000
     67      -7.9249      2.00000
     68      -7.9138      2.00000
     69      -7.9037      2.00000
     70      -7.8964      2.00000
     71      -7.8906      2.00000
     72      -7.8896      2.00000
     73      -7.5345      2.00000
     74      -7.5344      2.00000
     75      -7.5082      2.00000
     76      -7.5081      2.00000
     77      -7.4707      2.00000
     78      -7.4689      2.00000
     79      -7.4255      2.00000
     80      -7.4195      2.00000
     81      -7.3786      2.00000
     82      -7.3665      2.00000
     83      -7.3312      2.00000
     84      -7.3272      2.00000
     85      -7.2775      2.00000
     86      -7.2095      2.00000
     87      -7.1364      2.00000
     88      -7.0650      2.00000
     89      -7.0088      2.00000
     90      -7.0074      2.00000
     91      -6.9665      2.00000
     92      -6.9572      2.00000
     93      -6.9066      2.00000
     94      -6.9018      2.00000
     95      -6.8446      2.00000
     96      -6.8409      2.00000
     97      -6.7814      2.00000
     98      -6.7781      2.00000
     99      -6.7165      2.00000
    100      -6.7154      2.00000
    101      -6.6556      2.00000
    102      -6.6487      2.00000
    103      -6.5943      2.00000
    104      -6.5848      2.00000
    105      -6.5326      2.00000
    106      -6.5254      2.00000
    107      -6.4725      2.00000
    108      -6.4705      2.00000
    109      -6.4206      2.00000
    110      -6.4175      2.00000
    111      -6.3804      2.00000
    112      -6.3584      2.00000
    113      -6.3269      2.00000
    114      -6.3166      2.00000
    115      -6.2921      2.00000
    116      -6.2900      2.00000
    117      -6.2683      2.00000
    118      -6.2676      2.00000
    119      -6.2551      2.00000
    120      -6.2547      2.00000
    121       1.0349      0.00000
    122       1.0355      0.00000
    123       1.0535      0.00000
    124       1.0561      0.00000
    125       1.0812      0.00000
    126       1.0853      0.00000
    127       1.1177      0.00000
    128       1.1182      0.00000
    129       1.1462      0.00000
    130       1.1589      0.00000
    131       1.1756      0.00000
    132       1.1760      0.00000
    133       1.2341      0.00000
    134       1.3088      0.00000
    135       1.3926      0.00000
    136       1.4796      0.00000
    137       1.5622      0.00000
    138       1.6325      0.00000
    139       1.6671      0.00000
    140       1.6733      0.00000
    141       1.7037      0.00000
    142       1.7065      0.00000
    143       1.7632      0.00000
    144       1.7690      0.00000
    145       1.8405      0.00000
    146       1.8461      0.00000
    147       1.9294      0.00000
    148       1.9323      0.00000
    149       2.0230      0.00000
    150       2.0251      0.00000
    151       2.1176      0.00000
    152       2.1200      0.00000
    153       2.2092      0.00000
    154       2.2113      0.00000
    155       2.2831      0.00000
    156       2.3019      0.00000
    157       2.3429      0.00000
    158       2.3769      0.00000
    159       2.4049      0.00000
    160       2.4796      0.00000

 k-point     3 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -20.9339      2.00000
      2     -20.9303      2.00000
      3     -20.9260      2.00000
      4     -20.9200      2.00000
      5     -20.9142      2.00000
      6     -20.9076      2.00000
      7     -20.9004      2.00000
      8     -20.8928      2.00000
      9     -20.8853      2.00000
     10     -20.8781      2.00000
     11     -20.8715      2.00000
     12     -20.8656      2.00000
     13     -20.8607      2.00000
     14     -20.8569      2.00000
     15     -20.8545      2.00000
     16     -20.8541      2.00000
     17     -20.8530      2.00000
     18     -20.8528      2.00000
     19     -20.8523      2.00000
     20     -20.8521      2.00000
     21     -20.8480      2.00000
     22     -20.8480      2.00000
     23     -20.8355      2.00000
     24     -20.8355      2.00000
     25     -12.0295      2.00000
     26     -12.0246      2.00000
     27     -12.0183      2.00000
     28     -12.0117      2.00000
     29     -12.0103      2.00000
     30     -12.0070      2.00000
     31     -12.0026      2.00000
     32     -12.0008      2.00000
     33     -11.9938      2.00000
     34     -11.9926      2.00000
     35     -11.9840      2.00000
     36     -11.9838      2.00000
     37     -11.9741      2.00000
     38     -11.9741      2.00000
     39     -11.9646      2.00000
     40     -11.9644      2.00000
     41     -11.9550      2.00000
     42     -11.9546      2.00000
     43     -11.9475      2.00000
     44     -11.9471      2.00000
     45     -11.9419      2.00000
     46     -11.9415      2.00000
     47     -11.9399      2.00000
     48     -11.9397      2.00000
     49      -8.1590      2.00000
     50      -8.1492      2.00000
     51      -8.1347      2.00000
     52      -8.1149      2.00000
     53      -8.0917      2.00000
     54      -8.0641      2.00000
     55      -8.0452      2.00000
     56      -8.0420      2.00000
     57      -8.0382      2.00000
     58      -8.0329      2.00000
     59      -8.0327      2.00000
     60      -8.0273      2.00000
     61      -8.0209      2.00000
     62      -8.0131      2.00000
     63      -8.0036      2.00000
     64      -7.9996      2.00000
     65      -7.9920      2.00000
     66      -7.9778      2.00000
     67      -7.9666      2.00000
     68      -7.9609      2.00000
     69      -7.9433      2.00000
     70      -7.9405      2.00000
     71      -7.9195      2.00000
     72      -7.9172      2.00000
     73      -7.7350      2.00000
     74      -7.7321      2.00000
     75      -7.6927      2.00000
     76      -7.6852      2.00000
     77      -7.6332      2.00000
     78      -7.6227      2.00000
     79      -7.5607      2.00000
     80      -7.5487      2.00000
     81      -7.4786      2.00000
     82      -7.4663      2.00000
     83      -7.3881      2.00000
     84      -7.3763      2.00000
     85      -7.2917      2.00000
     86      -7.2808      2.00000
     87      -7.1916      2.00000
     88      -7.1823      2.00000
     89      -7.0905      2.00000
     90      -7.0837      2.00000
     91      -6.9912      2.00000
     92      -6.9909      2.00000
     93      -6.9091      2.00000
     94      -6.8561      2.00000
     95      -6.7836      2.00000
     96      -6.7825      2.00000
     97      -6.7012      2.00000
     98      -6.7011      2.00000
     99      -6.6243      2.00000
    100      -6.6232      2.00000
    101      -6.5535      2.00000
    102      -6.5532      2.00000
    103      -6.4910      2.00000
    104      -6.4907      2.00000
    105      -6.4366      2.00000
    106      -6.4358      2.00000
    107      -6.3897      2.00000
    108      -6.3884      2.00000
    109      -6.3497      2.00000
    110      -6.3484      2.00000
    111      -6.3161      2.00000
    112      -6.3151      2.00000
    113      -6.2883      2.00000
    114      -6.2877      2.00000
    115      -6.2678      2.00000
    116      -6.2675      2.00000
    117      -6.2533      2.00000
    118      -6.2532      2.00000
    119      -6.2458      2.00000
    120      -6.2458      2.00000
    121       0.8068      0.00000
    122       0.8069      0.00000
    123       0.8370      0.00000
    124       0.8373      0.00000
    125       0.8846      0.00000
    126       0.8852      0.00000
    127       0.9489      0.00000
    128       0.9498      0.00000
    129       1.0271      0.00000
    130       1.0279      0.00000
    131       1.1182      0.00000
    132       1.1184      0.00000
    133       1.2176      0.00000
    134       1.2190      0.00000
    135       1.3199      0.00000
    136       1.3255      0.00000
    137       1.4166      0.00000
    138       1.4328      0.00000
    139       1.4883      0.00000
    140       1.5431      0.00000
    141       1.6407      0.00000
    142       1.7417      0.00000
    143       1.8425      0.00000
    144       1.9148      0.00000
    145       1.9481      0.00000
    146       1.9664      0.00000
    147       2.0211      0.00000
    148       2.0681      0.00000
    149       2.1309      0.00000
    150       2.1856      0.00000
    151       2.2462      0.00000
    152       2.2586      0.00000
    153       2.3223      0.00000
    154       2.3249      0.00000
    155       2.3933      0.00000
    156       2.3956      0.00000
    157       2.4578      0.00000
    158       2.4625      0.00000
    159       2.5160      0.00000
    160       2.5207      0.00000

 k-point     4 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -20.9844      2.00000
      2     -20.9792      2.00000
      3     -20.9724      2.00000
      4     -20.9631      2.00000
      5     -20.9531      2.00000
      6     -20.9413      2.00000
      7     -20.9280      2.00000
      8     -20.9137      2.00000
      9     -20.8989      2.00000
     10     -20.8839      2.00000
     11     -20.8690      2.00000
     12     -20.8547      2.00000
     13     -20.8411      2.00000
     14     -20.8286      2.00000
     15     -20.8173      2.00000
     16     -20.8074      2.00000
     17     -20.7987      2.00000
     18     -20.7914      2.00000
     19     -20.7854      2.00000
     20     -20.7811      2.00000
     21     -20.7770      2.00000
     22     -20.7748      2.00000
     23     -20.7704      2.00000
     24     -20.7704      2.00000
     25     -12.2767      2.00000
     26     -12.2739      2.00000
     27     -12.2707      2.00000
     28     -12.2662      2.00000
     29     -12.2623      2.00000
     30     -12.2585      2.00000
     31     -12.2568      2.00000
     32     -12.2548      2.00000
     33     -12.2534      2.00000
     34     -12.2510      2.00000
     35     -12.2493      2.00000
     36     -12.2465      2.00000
     37     -12.2443      2.00000
     38     -12.2421      2.00000
     39     -12.2400      2.00000
     40     -12.2383      2.00000
     41     -12.2351      2.00000
     42     -12.2339      2.00000
     43     -12.2317      2.00000
     44     -12.2309      2.00000
     45     -12.2283      2.00000
     46     -12.2280      2.00000
     47     -12.2262      2.00000
     48     -12.2261      2.00000
     49      -7.6553      2.00000
     50      -7.6552      2.00000
     51      -7.6469      2.00000
     52      -7.6465      2.00000
     53      -7.6358      2.00000
     54      -7.6348      2.00000
     55      -7.6226      2.00000
     56      -7.6214      2.00000
     57      -7.6102      2.00000
     58      -7.6098      2.00000
     59      -7.6019      2.00000
     60      -7.6005      2.00000
     61      -7.5978      2.00000
     62      -7.5881      2.00000
     63      -7.5688      2.00000
     64      -7.5472      2.00000
     65      -7.5250      2.00000
     66      -7.5033      2.00000
     67      -7.4831      2.00000
     68      -7.4651      2.00000
     69      -7.4488      2.00000
     70      -7.4364      2.00000
     71      -7.4276      2.00000
     72      -7.4240      2.00000
     73      -7.3785      2.00000
     74      -7.3631      2.00000
     75      -7.3396      2.00000
     76      -7.3074      2.00000
     77      -7.2686      2.00000
     78      -7.2221      2.00000
     79      -7.1691      2.00000
     80      -7.1107      2.00000
     81      -7.0480      2.00000
     82      -7.0094      2.00000
     83      -7.0088      2.00000
     84      -7.0021      2.00000
     85      -7.0013      2.00000
     86      -6.9944      2.00000
     87      -6.9934      2.00000
     88      -6.9883      2.00000
     89      -6.9823      2.00000
     90      -6.9778      2.00000
     91      -6.9594      2.00000
     92      -6.9347      2.00000
     93      -6.9146      2.00000
     94      -6.9045      2.00000
     95      -6.8691      2.00000
     96      -6.8463      2.00000
     97      -6.8289      2.00000
     98      -6.7844      2.00000
     99      -6.7787      2.00000
    100      -6.7363      2.00000
    101      -6.7128      2.00000
    102      -6.6851      2.00000
    103      -6.6499      2.00000
    104      -6.6319      2.00000
    105      -6.5909      2.00000
    106      -6.5781      2.00000
    107      -6.5365      2.00000
    108      -6.5252      2.00000
    109      -6.4876      2.00000
    110      -6.4750      2.00000
    111      -6.4446      2.00000
    112      -6.4294      2.00000
    113      -6.4079      2.00000
    114      -6.3919      2.00000
    115      -6.3770      2.00000
    116      -6.3638      2.00000
    117      -6.3540      2.00000
    118      -6.3474      2.00000
    119      -6.3377      2.00000
    120      -6.3292      2.00000
    121       0.9362      0.00000
    122       0.9385      0.00000
    123       0.9604      0.00000
    124       0.9676      0.00000
    125       0.9701      0.00000
    126       0.9794      0.00000
    127       0.9974      0.00000
    128       0.9977      0.00000
    129       1.0204      0.00000
    130       1.0226      0.00000
    131       1.0480      0.00000
    132       1.0537      0.00000
    133       1.0884      0.00000
    134       1.0923      0.00000
    135       1.1108      0.00000
    136       1.1384      0.00000
    137       1.1654      0.00000
    138       1.1913      0.00000
    139       1.1917      0.00000
    140       1.2418      0.00000
    141       1.2519      0.00000
    142       1.2938      0.00000
    143       1.3120      0.00000
    144       1.3189      0.00000
    145       1.3709      0.00000
    146       1.3920      0.00000
    147       1.4091      0.00000
    148       1.4143      0.00000
    149       1.4704      0.00000
    150       1.5454      0.00000
    151       1.5531      0.00000
    152       1.6388      0.00000
    153       1.6843      0.00000
    154       1.7259      0.00000
    155       1.8128      0.00000
    156       1.8247      0.00000
    157       1.8976      0.00000
    158       1.9597      0.00000
    159       1.9784      0.00000
    160       2.0536      0.00000

 k-point     5 :       0.0000    0.2000    0.2000
  band No.  band energies     occupation 
      1     -20.9628      2.00000
      2     -20.9581      2.00000
      3     -20.9520      2.00000
      4     -20.9438      2.00000
      5     -20.9351      2.00000
      6     -20.9249      2.00000
      7     -20.9135      2.00000
      8     -20.9013      2.00000
      9     -20.8887      2.00000
     10     -20.8761      2.00000
     11     -20.8637      2.00000
     12     -20.8519      2.00000
     13     -20.8410      2.00000
     14     -20.8310      2.00000
     15     -20.8222      2.00000
     16     -20.8146      2.00000
     17     -20.8082      2.00000
     18     -20.8029      2.00000
     19     -20.7986      2.00000
     20     -20.7961      2.00000
     21     -20.7936      2.00000
     22     -20.7927      2.00000
     23     -20.7869      2.00000
     24     -20.7869      2.00000
     25     -12.2821      2.00000
     26     -12.2784      2.00000
     27     -12.2739      2.00000
     28     -12.2680      2.00000
     29     -12.2657      2.00000
     30     -12.2630      2.00000
     31     -12.2614      2.00000
     32     -12.2583      2.00000
     33     -12.2555      2.00000
     34     -12.2525      2.00000
     35     -12.2483      2.00000
     36     -12.2466      2.00000
     37     -12.2413      2.00000
     38     -12.2402      2.00000
     39     -12.2348      2.00000
     40     -12.2339      2.00000
     41     -12.2279      2.00000
     42     -12.2272      2.00000
     43     -12.2228      2.00000
     44     -12.2223      2.00000
     45     -12.2186      2.00000
     46     -12.2182      2.00000
     47     -12.2175      2.00000
     48     -12.2173      2.00000
     49      -7.7070      2.00000
     50      -7.6962      2.00000
     51      -7.6804      2.00000
     52      -7.6597      2.00000
     53      -7.6373      2.00000
     54      -7.6335      2.00000
     55      -7.6334      2.00000
     56      -7.6230      2.00000
     57      -7.6225      2.00000
     58      -7.6156      2.00000
     59      -7.6095      2.00000
     60      -7.6086      2.00000
     61      -7.6018      2.00000
     62      -7.5956      2.00000
     63      -7.5845      2.00000
     64      -7.5698      2.00000
     65      -7.5548      2.00000
     66      -7.5401      2.00000
     67      -7.5268      2.00000
     68      -7.5154      2.00000
     69      -7.5050      2.00000
     70      -7.4970      2.00000
     71      -7.4912      2.00000
     72      -7.4897      2.00000
     73      -7.3932      2.00000
     74      -7.3920      2.00000
     75      -7.3607      2.00000
     76      -7.3586      2.00000
     77      -7.3167      2.00000
     78      -7.3163      2.00000
     79      -7.2699      2.00000
     80      -7.2656      2.00000
     81      -7.2239      2.00000
     82      -7.2128      2.00000
     83      -7.1798      2.00000
     84      -7.1727      2.00000
     85      -7.1335      2.00000
     86      -7.0749      2.00000
     87      -7.0130      2.00000
     88      -6.9550      2.00000
     89      -6.9184      2.00000
     90      -6.9125      2.00000
     91      -6.8784      2.00000
     92      -6.8726      2.00000
     93      -6.8293      2.00000
     94      -6.8271      2.00000
     95      -6.7812      2.00000
     96      -6.7779      2.00000
     97      -6.7323      2.00000
     98      -6.7296      2.00000
     99      -6.6838      2.00000
    100      -6.6814      2.00000
    101      -6.6383      2.00000
    102      -6.6316      2.00000
    103      -6.5909      2.00000
    104      -6.5859      2.00000
    105      -6.5434      2.00000
    106      -6.5428      2.00000
    107      -6.5027      2.00000
    108      -6.4973      2.00000
    109      -6.4633      2.00000
    110      -6.4569      2.00000
    111      -6.4269      2.00000
    112      -6.4216      2.00000
    113      -6.3945      2.00000
    114      -6.3871      2.00000
    115      -6.3660      2.00000
    116      -6.3658      2.00000
    117      -6.3480      2.00000
    118      -6.3479      2.00000
    119      -6.3382      2.00000
    120      -6.3380      2.00000
    121       0.7934      0.00000
    122       0.7947      0.00000
    123       0.8170      0.00000
    124       0.8217      0.00000
    125       0.8529      0.00000
    126       0.8606      0.00000
    127       0.9008      0.00000
    128       0.9032      0.00000
    129       0.9374      0.00000
    130       0.9493      0.00000
    131       0.9540      0.00000
    132       0.9587      0.00000
    133       0.9629      0.00000
    134       0.9639      0.00000
    135       1.0337      0.00000
    136       1.1119      0.00000
    137       1.1859      0.00000
    138       1.2541      0.00000
    139       1.3238      0.00000
    140       1.3567      0.00000
    141       1.3676      0.00000
    142       1.3883      0.00000
    143       1.3962      0.00000
    144       1.4039      0.00000
    145       1.4412      0.00000
    146       1.4572      0.00000
    147       1.4684      0.00000
    148       1.4695      0.00000
    149       1.5486      0.00000
    150       1.5519      0.00000
    151       1.6344      0.00000
    152       1.6495      0.00000
    153       1.7267      0.00000
    154       1.7408      0.00000
    155       1.8207      0.00000
    156       1.8246      0.00000
    157       1.8998      0.00000
    158       1.9076      0.00000
    159       1.9575      0.00000
    160       1.9871      0.00000

 k-point     6 :       0.0000    0.4000    0.2000
  band No.  band energies     occupation 
      1     -20.9076      2.00000
      2     -20.9042      2.00000
      3     -20.9003      2.00000
      4     -20.8948      2.00000
      5     -20.8895      2.00000
      6     -20.8836      2.00000
      7     -20.8772      2.00000
      8     -20.8706      2.00000
      9     -20.8640      2.00000
     10     -20.8578      2.00000
     11     -20.8522      2.00000
     12     -20.8474      2.00000
     13     -20.8436      2.00000
     14     -20.8429      2.00000
     15     -20.8411      2.00000
     16     -20.8407      2.00000
     17     -20.8404      2.00000
     18     -20.8396      2.00000
     19     -20.8384      2.00000
     20     -20.8383      2.00000
     21     -20.8347      2.00000
     22     -20.8347      2.00000
     23     -20.8202      2.00000
     24     -20.8202      2.00000
     25     -12.2888      2.00000
     26     -12.2838      2.00000
     27     -12.2825      2.00000
     28     -12.2777      2.00000
     29     -12.2767      2.00000
     30     -12.2711      2.00000
     31     -12.2681      2.00000
     32     -12.2633      2.00000
     33     -12.2585      2.00000
     34     -12.2548      2.00000
     35     -12.2481      2.00000
     36     -12.2451      2.00000
     37     -12.2373      2.00000
     38     -12.2350      2.00000
     39     -12.2268      2.00000
     40     -12.2253      2.00000
     41     -12.2163      2.00000
     42     -12.2155      2.00000
     43     -12.2083      2.00000
     44     -12.2078      2.00000
     45     -12.2024      2.00000
     46     -12.2021      2.00000
     47     -12.2004      2.00000
     48     -12.2002      2.00000
     49      -7.7355      2.00000
     50      -7.7274      2.00000
     51      -7.7159      2.00000
     52      -7.7003      2.00000
     53      -7.6823      2.00000
     54      -7.6613      2.00000
     55      -7.6400      2.00000
     56      -7.6399      2.00000
     57      -7.6383      2.00000
     58      -7.6354      2.00000
     59      -7.6353      2.00000
     60      -7.6341      2.00000
     61      -7.6330      2.00000
     62      -7.6329      2.00000
     63      -7.6319      2.00000
     64      -7.6295      2.00000
     65      -7.6269      2.00000
     66      -7.6234      2.00000
     67      -7.6157      2.00000
     68      -7.6148      2.00000
     69      -7.6015      2.00000
     70      -7.5988      2.00000
     71      -7.5260      2.00000
     72      -7.5229      2.00000
     73      -7.4876      2.00000
     74      -7.4832      2.00000
     75      -7.4514      2.00000
     76      -7.4509      2.00000
     77      -7.4091      2.00000
     78      -7.4007      2.00000
     79      -7.3560      2.00000
     80      -7.3425      2.00000
     81      -7.2923      2.00000
     82      -7.2774      2.00000
     83      -7.2195      2.00000
     84      -7.2055      2.00000
     85      -7.1400      2.00000
     86      -7.1279      2.00000
     87      -7.0566      2.00000
     88      -7.0466      2.00000
     89      -6.9719      2.00000
     90      -6.9644      2.00000
     91      -6.8888      2.00000
     92      -6.8855      2.00000
     93      -6.8191      2.00000
     94      -6.7840      2.00000
     95      -6.7245      2.00000
     96      -6.7241      2.00000
     97      -6.6594      2.00000
     98      -6.6581      2.00000
     99      -6.6009      2.00000
    100      -6.5980      2.00000
    101      -6.5486      2.00000
    102      -6.5471      2.00000
    103      -6.5044      2.00000
    104      -6.5044      2.00000
    105      -6.4688      2.00000
    106      -6.4682      2.00000
    107      -6.4398      2.00000
    108      -6.4389      2.00000
    109      -6.4161      2.00000
    110      -6.4157      2.00000
    111      -6.3968      2.00000
    112      -6.3968      2.00000
    113      -6.3808      2.00000
    114      -6.3804      2.00000
    115      -6.3685      2.00000
    116      -6.3683      2.00000
    117      -6.3594      2.00000
    118      -6.3593      2.00000
    119      -6.3550      2.00000
    120      -6.3550      2.00000
    121       0.6597      0.00000
    122       0.6603      0.00000
    123       0.6839      0.00000
    124       0.6866      0.00000
    125       0.7212      0.00000
    126       0.7271      0.00000
    127       0.7704      0.00000
    128       0.7806      0.00000
    129       0.8281      0.00000
    130       0.8420      0.00000
    131       0.8927      0.00000
    132       0.9073      0.00000
    133       0.9597      0.00000
    134       0.9672      0.00000
    135       1.0115      0.00000
    136       1.0240      0.00000
    137       1.0405      0.00000
    138       1.0468      0.00000
    139       1.0967      0.00000
    140       1.1652      0.00000
    141       1.2357      0.00000
    142       1.3045      0.00000
    143       1.3650      0.00000
    144       1.4068      0.00000
    145       1.6148      0.00000
    146       1.6150      0.00000
    147       1.6443      0.00000
    148       1.6458      0.00000
    149       1.6610      0.00000
    150       1.6917      0.00000
    151       1.7325      0.00000
    152       1.7788      0.00000
    153       1.8266      0.00000
    154       1.8723      0.00000
    155       1.9115      0.00000
    156       1.9115      0.00000
    157       1.9407      0.00000
    158       1.9486      0.00000
    159       1.9814      0.00000
    160       1.9879      0.00000

 k-point     7 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -20.8905      2.00000
      2     -20.8869      2.00000
      3     -20.8826      2.00000
      4     -20.8765      2.00000
      5     -20.8706      2.00000
      6     -20.8640      2.00000
      7     -20.8567      2.00000
      8     -20.8490      2.00000
      9     -20.8414      2.00000
     10     -20.8341      2.00000
     11     -20.8274      2.00000
     12     -20.8214      2.00000
     13     -20.8164      2.00000
     14     -20.8124      2.00000
     15     -20.8096      2.00000
     16     -20.8095      2.00000
     17     -20.8081      2.00000
     18     -20.8079      2.00000
     19     -20.8076      2.00000
     20     -20.8073      2.00000
     21     -20.8032      2.00000
     22     -20.8032      2.00000
     23     -20.7904      2.00000
     24     -20.7904      2.00000
     25     -12.6197      2.00000
     26     -12.6173      2.00000
     27     -12.6168      2.00000
     28     -12.6146      2.00000
     29     -12.6135      2.00000
     30     -12.6118      2.00000
     31     -12.6092      2.00000
     32     -12.6080      2.00000
     33     -12.6054      2.00000
     34     -12.6048      2.00000
     35     -12.6013      2.00000
     36     -12.6011      2.00000
     37     -12.5972      2.00000
     38     -12.5970      2.00000
     39     -12.5937      2.00000
     40     -12.5935      2.00000
     41     -12.5896      2.00000
     42     -12.5895      2.00000
     43     -12.5870      2.00000
     44     -12.5868      2.00000
     45     -12.5836      2.00000
     46     -12.5835      2.00000
     47     -12.5819      2.00000
     48     -12.5819      2.00000
     49      -7.1071      2.00000
     50      -7.1071      2.00000
     51      -7.0933      2.00000
     52      -7.0931      2.00000
     53      -7.0729      2.00000
     54      -7.0724      2.00000
     55      -7.0464      2.00000
     56      -7.0454      2.00000
     57      -7.0278      2.00000
     58      -7.0179      2.00000
     59      -7.0166      2.00000
     60      -7.0149      2.00000
     61      -7.0033      2.00000
     62      -6.9837      2.00000
     63      -6.9837      2.00000
     64      -6.9811      2.00000
     65      -6.9609      2.00000
     66      -6.9502      2.00000
     67      -6.9467      2.00000
     68      -6.9343      2.00000
     69      -6.9188      2.00000
     70      -6.9139      2.00000
     71      -6.9047      2.00000
     72      -6.8920      2.00000
     73      -6.8857      2.00000
     74      -6.8739      2.00000
     75      -6.8733      2.00000
     76      -6.8618      2.00000
     77      -6.8469      2.00000
     78      -6.8410      2.00000
     79      -6.8348      2.00000
     80      -6.8249      2.00000
     81      -6.8196      2.00000
     82      -6.8088      2.00000
     83      -6.7776      2.00000
     84      -6.7482      2.00000
     85      -6.7435      2.00000
     86      -6.7386      2.00000
     87      -6.7325      2.00000
     88      -6.7253      2.00000
     89      -6.7213      2.00000
     90      -6.7176      2.00000
     91      -6.7094      2.00000
     92      -6.7007      2.00000
     93      -6.6975      2.00000
     94      -6.6914      2.00000
     95      -6.6813      2.00000
     96      -6.6770      2.00000
     97      -6.6704      2.00000
     98      -6.6600      2.00000
     99      -6.6589      2.00000
    100      -6.6469      2.00000
    101      -6.6463      2.00000
    102      -6.6359      2.00000
    103      -6.6347      2.00000
    104      -6.6284      2.00000
    105      -6.6239      2.00000
    106      -6.6223      2.00000
    107      -6.6203      2.00000
    108      -6.6191      2.00000
    109      -6.6123      2.00000
    110      -6.6123      2.00000
    111      -6.6097      2.00000
    112      -6.5968      2.00000
    113      -6.5835      2.00000
    114      -6.5695      2.00000
    115      -6.5548      2.00000
    116      -6.5394      2.00000
    117      -6.5237      2.00000
    118      -6.5098      2.00000
    119      -6.4986      2.00000
    120      -6.4925      2.00000
    121       0.3135      0.00000
    122       0.3154      0.00000
    123       0.3492      0.00000
    124       0.3570      0.00000
    125       0.4058      0.00000
    126       0.4230      0.00000
    127       0.4829      0.00000
    128       0.5114      0.00000
    129       0.5789      0.00000
    130       0.6179      0.00000
    131       0.6938      0.00000
    132       0.7391      0.00000
    133       0.8245      0.00000
    134       0.8684      0.00000
    135       0.9280      0.00000
    136       0.9283      0.00000
    137       0.9362      0.00000
    138       0.9371      0.00000
    139       0.9475      0.00000
    140       0.9480      0.00000
    141       0.9597      0.00000
    142       0.9624      0.00000
    143       0.9674      0.00000
    144       0.9695      0.00000
    145       0.9730      0.00000
    146       0.9763      0.00000
    147       0.9889      0.00000
    148       0.9985      0.00000
    149       1.0189      0.00000
    150       1.0564      0.00000
    151       1.0998      0.00000
    152       1.1173      0.00000
    153       1.1189      0.00000
    154       1.1478      0.00000
    155       1.1984      0.00000
    156       1.2188      0.00000
    157       1.2504      0.00000
    158       1.2664      0.00000
    159       1.2855      0.00000
    160       1.3004      0.00000

 k-point     8 :       0.0000    0.2000    0.4000
  band No.  band energies     occupation 
      1     -20.8805      2.00000
      2     -20.8771      2.00000
      3     -20.8732      2.00000
      4     -20.8677      2.00000
      5     -20.8623      2.00000
      6     -20.8564      2.00000
      7     -20.8500      2.00000
      8     -20.8433      2.00000
      9     -20.8366      2.00000
     10     -20.8304      2.00000
     11     -20.8247      2.00000
     12     -20.8198      2.00000
     13     -20.8160      2.00000
     14     -20.8150      2.00000
     15     -20.8132      2.00000
     16     -20.8130      2.00000
     17     -20.8125      2.00000
     18     -20.8118      2.00000
     19     -20.8107      2.00000
     20     -20.8105      2.00000
     21     -20.8069      2.00000
     22     -20.8069      2.00000
     23     -20.7922      2.00000
     24     -20.7922      2.00000
     25     -12.6291      2.00000
     26     -12.6270      2.00000
     27     -12.6251      2.00000
     28     -12.6233      2.00000
     29     -12.6202      2.00000
     30     -12.6188      2.00000
     31     -12.6139      2.00000
     32     -12.6130      2.00000
     33     -12.6079      2.00000
     34     -12.6075      2.00000
     35     -12.6012      2.00000
     36     -12.6011      2.00000
     37     -12.5944      2.00000
     38     -12.5944      2.00000
     39     -12.5882      2.00000
     40     -12.5881      2.00000
     41     -12.5815      2.00000
     42     -12.5815      2.00000
     43     -12.5767      2.00000
     44     -12.5767      2.00000
     45     -12.5725      2.00000
     46     -12.5725      2.00000
     47     -12.5718      2.00000
     48     -12.5718      2.00000
     49      -7.1378      2.00000
     50      -7.1377      2.00000
     51      -7.1230      2.00000
     52      -7.1228      2.00000
     53      -7.1015      2.00000
     54      -7.1010      2.00000
     55      -7.0978      2.00000
     56      -7.0901      2.00000
     57      -7.0796      2.00000
     58      -7.0746      2.00000
     59      -7.0739      2.00000
     60      -7.0656      2.00000
     61      -7.0544      2.00000
     62      -7.0519      2.00000
     63      -7.0439      2.00000
     64      -7.0209      2.00000
     65      -6.9980      2.00000
     66      -6.9827      2.00000
     67      -6.9685      2.00000
     68      -6.9584      2.00000
     69      -6.9545      2.00000
     70      -6.9436      2.00000
     71      -6.9383      2.00000
     72      -6.9323      2.00000
     73      -6.9217      2.00000
     74      -6.9204      2.00000
     75      -6.9152      2.00000
     76      -6.9141      2.00000
     77      -6.8854      2.00000
     78      -6.8819      2.00000
     79      -6.8510      2.00000
     80      -6.8478      2.00000
     81      -6.8175      2.00000
     82      -6.8125      2.00000
     83      -6.7866      2.00000
     84      -6.7768      2.00000
     85      -6.7610      2.00000
     86      -6.7411      2.00000
     87      -6.7099      2.00000
     88      -6.7086      2.00000
     89      -6.6942      2.00000
     90      -6.6800      2.00000
     91      -6.6751      2.00000
     92      -6.6609      2.00000
     93      -6.6588      2.00000
     94      -6.6494      2.00000
     95      -6.6486      2.00000
     96      -6.6484      2.00000
     97      -6.6466      2.00000
     98      -6.6401      2.00000
     99      -6.6387      2.00000
    100      -6.6361      2.00000
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    104      -6.6271      2.00000
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    106      -6.6240      2.00000
    107      -6.6231      2.00000
    108      -6.6199      2.00000
    109      -6.6095      2.00000
    110      -6.6073      2.00000
    111      -6.5892      2.00000
    112      -6.5879      2.00000
    113      -6.5698      2.00000
    114      -6.5687      2.00000
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    117      -6.5436      2.00000
    118      -6.5300      2.00000
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    120      -6.5104      2.00000
    121       0.4237      0.00000
    122       0.4243      0.00000
    123       0.4540      0.00000
    124       0.4564      0.00000
    125       0.5015      0.00000
    126       0.5066      0.00000
    127       0.5654      0.00000
    128       0.5736      0.00000
    129       0.6430      0.00000
    130       0.6535      0.00000
    131       0.7314      0.00000
    132       0.7411      0.00000
    133       0.7718      0.00000
    134       0.7790      0.00000
    135       0.7916      0.00000
    136       0.8005      0.00000
    137       0.8086      0.00000
    138       0.8309      0.00000
    139       0.8334      0.00000
    140       0.8496      0.00000
    141       0.8900      0.00000
    142       0.9088      0.00000
    143       0.9188      0.00000
    144       0.9537      0.00000
    145       0.9587      0.00000
    146       0.9615      0.00000
    147       1.0019      0.00000
    148       1.0130      0.00000
    149       1.0497      0.00000
    150       1.0528      0.00000
    151       1.0650      0.00000
    152       1.0995      0.00000
    153       1.1007      0.00000
    154       1.1312      0.00000
    155       1.1370      0.00000
    156       1.1499      0.00000
    157       1.1706      0.00000
    158       1.2019      0.00000
    159       1.2293      0.00000
    160       1.2403      0.00000

 k-point     9 :       0.0000    0.4000    0.4000
  band No.  band energies     occupation 
      1     -20.8566      2.00000
      2     -20.8538      2.00000
      3     -20.8508      2.00000
      4     -20.8465      2.00000
      5     -20.8426      2.00000
      6     -20.8385      2.00000
      7     -20.8343      2.00000
      8     -20.8314      2.00000
      9     -20.8300      2.00000
     10     -20.8294      2.00000
     11     -20.8276      2.00000
     12     -20.8261      2.00000
     13     -20.8249      2.00000
     14     -20.8232      2.00000
     15     -20.8217      2.00000
     16     -20.8205      2.00000
     17     -20.8195      2.00000
     18     -20.8189      2.00000
     19     -20.8171      2.00000
     20     -20.8170      2.00000
     21     -20.8154      2.00000
     22     -20.8154      2.00000
     23     -20.7953      2.00000
     24     -20.7953      2.00000
     25     -12.6440      2.00000
     26     -12.6431      2.00000
     27     -12.6384      2.00000
     28     -12.6377      2.00000
     29     -12.6311      2.00000
     30     -12.6306      2.00000
     31     -12.6218      2.00000
     32     -12.6215      2.00000
     33     -12.6121      2.00000
     34     -12.6120      2.00000
     35     -12.6013      2.00000
     36     -12.6012      2.00000
     37     -12.5902      2.00000
     38     -12.5900      2.00000
     39     -12.5796      2.00000
     40     -12.5794      2.00000
     41     -12.5690      2.00000
     42     -12.5688      2.00000
     43     -12.5608      2.00000
     44     -12.5607      2.00000
     45     -12.5547      2.00000
     46     -12.5546      2.00000
     47     -12.5526      2.00000
     48     -12.5525      2.00000
     49      -7.2118      2.00000
     50      -7.2116      2.00000
     51      -7.1969      2.00000
     52      -7.1959      2.00000
     53      -7.1760      2.00000
     54      -7.1739      2.00000
     55      -7.1515      2.00000
     56      -7.1483      2.00000
     57      -7.1286      2.00000
     58      -7.1270      2.00000
     59      -7.1230      2.00000
     60      -7.1199      2.00000
     61      -7.1175      2.00000
     62      -7.1153      2.00000
     63      -7.1142      2.00000
     64      -7.1043      2.00000
     65      -7.0860      2.00000
     66      -7.0703      2.00000
     67      -7.0597      2.00000
     68      -7.0548      2.00000
     69      -7.0522      2.00000
     70      -7.0521      2.00000
     71      -6.9963      2.00000
     72      -6.9963      2.00000
     73      -6.8916      2.00000
     74      -6.8902      2.00000
     75      -6.8743      2.00000
     76      -6.8709      2.00000
     77      -6.8496      2.00000
     78      -6.8474      2.00000
     79      -6.8223      2.00000
     80      -6.8194      2.00000
     81      -6.7985      2.00000
     82      -6.7884      2.00000
     83      -6.7816      2.00000
     84      -6.7772      2.00000
     85      -6.7715      2.00000
     86      -6.7650      2.00000
     87      -6.7478      2.00000
     88      -6.7428      2.00000
     89      -6.7127      2.00000
     90      -6.7113      2.00000
     91      -6.7057      2.00000
     92      -6.7015      2.00000
     93      -6.6867      2.00000
     94      -6.6858      2.00000
     95      -6.6745      2.00000
     96      -6.6711      2.00000
     97      -6.6629      2.00000
     98      -6.6589      2.00000
     99      -6.6448      2.00000
    100      -6.6393      2.00000
    101      -6.6373      2.00000
    102      -6.6266      2.00000
    103      -6.6130      2.00000
    104      -6.6075      2.00000
    105      -6.6034      2.00000
    106      -6.5899      2.00000
    107      -6.5871      2.00000
    108      -6.5821      2.00000
    109      -6.5791      2.00000
    110      -6.5736      2.00000
    111      -6.5678      2.00000
    112      -6.5667      2.00000
    113      -6.5617      2.00000
    114      -6.5586      2.00000
    115      -6.5573      2.00000
    116      -6.5557      2.00000
    117      -6.5386      2.00000
    118      -6.5274      2.00000
    119      -6.5216      2.00000
    120      -6.5213      2.00000
    121       0.5574      0.00000
    122       0.5717      0.00000
    123       0.5765      0.00000
    124       0.5776      0.00000
    125       0.5916      0.00000
    126       0.5968      0.00000
    127       0.5993      0.00000
    128       0.6184      0.00000
    129       0.6286      0.00000
    130       0.6313      0.00000
    131       0.6523      0.00000
    132       0.6673      0.00000
    133       0.6684      0.00000
    134       0.6895      0.00000
    135       0.6933      0.00000
    136       0.6965      0.00000
    137       0.7048      0.00000
    138       0.7087      0.00000
    139       0.7201      0.00000
    140       0.7217      0.00000
    141       0.7237      0.00000
    142       0.7352      0.00000
    143       0.7567      0.00000
    144       0.7653      0.00000
    145       0.9797      0.00000
    146       0.9903      0.00000
    147       1.0141      0.00000
    148       1.0310      0.00000
    149       1.0727      0.00000
    150       1.0749      0.00000
    151       1.1180      0.00000
    152       1.1419      0.00000
    153       1.1572      0.00000
    154       1.1900      0.00000
    155       1.2071      0.00000
    156       1.2150      0.00000
    157       1.2307      0.00000
    158       1.2321      0.00000
    159       1.2374      0.00000
    160       1.2418      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
 10.219  13.589   0.000  -0.005  -0.000  -0.000   0.019   0.000
 13.589  18.070   0.000  -0.006  -0.000  -0.000   0.025   0.000
  0.000   0.000  -4.330  -0.000  -0.000   8.471   0.000   0.000
 -0.005  -0.006  -0.000  -4.361   0.000   0.000   8.517  -0.000
 -0.000  -0.000  -0.000   0.000  -4.330   0.000  -0.000   8.471
 -0.000  -0.000   8.471   0.000   0.000 -18.704  -0.000  -0.000
  0.019   0.025   0.000   8.517  -0.000  -0.000 -18.770   0.000
  0.000   0.000   0.000  -0.000   8.471  -0.000   0.000 -18.704
 total augmentation occupancy for first ion, spin component:           1
  8.585  -3.838   0.000  -1.186  -0.002   0.000  -0.224  -0.000
 -3.838   1.840   0.000   0.762   0.002   0.000   0.136  -0.000
  0.000   0.000   1.180   0.000   0.000   0.073   0.000   0.000
 -1.186   0.762   0.000   2.362  -0.000   0.000   0.247  -0.000
 -0.002   0.002   0.000  -0.000   1.181   0.000  -0.000   0.073
  0.000   0.000   0.073   0.000   0.000   0.005   0.000   0.000
 -0.224   0.136   0.000   0.247  -0.000   0.000   0.030  -0.000
 -0.000  -0.000   0.000  -0.000   0.073   0.000  -0.000   0.005


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


    CHARGE:  cpu time      2.2195: real time      2.2369
    FORLOC:  cpu time      0.2252: real time      0.2262
    FORNL :  cpu time     13.5921: real time     13.7005
    STRESS:  cpu time     57.5272: real time     57.9877
    FORCOR:  cpu time      0.7576: real time      0.7611
    FORHAR:  cpu time      0.3748: real time      0.3770
    MIXING:  cpu time      0.0286: real time      0.0287
    OFIELD:  cpu time      0.0002: real time      0.0003

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

         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)   -4.78559

 E6    (eV) :    -3.5801
 E8    (eV) :    -1.2055
 % E8        : 25.19
    FORVDW:  cpu time      0.4522: real time      0.4541

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   147.27149   147.27149   147.27149
  Ewald  ************356531.57238363744.86993     0.00000     0.00000     0.00000
  Hartree************360869.99894362921.89628    -0.00000    -0.00000    -0.00000
  E(xc)    -940.44948  -939.90616  -904.66135     0.00000     0.00000     0.00000
  Local  721502.96394************************     0.00000     0.00000     0.00000
  n-local  -334.49854  -334.59953  -463.06805    -0.00000     0.01525     0.00000
  augment    14.33455    14.38618    12.81048    -0.00000    -0.00000     0.00000
  Kinetic  4201.67371  4200.96433  3468.00403     0.00000     0.34062    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -5.86034    -5.95903    -5.32491    -0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.07002     0.02794     0.00167     0.00000     0.00000     0.00000
  in kB       0.06443     0.02571     0.00154     0.00000     0.00000     0.00000
  external pressure =        0.03 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     1741.32
      direct lattice vectors                 reciprocal lattice vectors
    86.214245714  0.000000000  0.000000000     0.011599011  0.000000000  0.000000000
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
    86.214245714  4.756604528  4.246223031     0.011599011  0.210234001  0.235503409


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.179E+04 0.202E-12 -.137E+03   -.179E+04 0.351E-14 0.143E+03   -.436E-01 -.321E-19 -.672E+01   -.135E-01 0.164E-13 0.104E-02
   -.134E+04 -.978E-13 -.133E+03   0.134E+04 0.107E-13 0.140E+03   -.343E-03 0.127E-18 -.686E+01   0.844E-02 -.215E-11 -.775E-03
   -.150E+04 -.289E-11 -.133E+03   0.150E+04 0.317E-13 0.140E+03   -.514E-03 -.250E-18 -.686E+01   0.626E-02 0.470E-11 -.718E-03
   -.790E+02 0.921E-13 -.133E+03   0.790E+02 0.136E-13 0.140E+03   -.765E-04 0.249E-18 -.686E+01   0.125E-02 -.224E-11 0.997E-03
   0.395E+03 -.548E-11 -.133E+03   -.395E+03 0.355E-13 0.140E+03   0.175E-03 0.162E-19 -.686E+01   -.138E-02 -.443E-11 0.696E-03
   0.553E+03 -.135E-13 -.133E+03   -.553E+03 0.570E-14 0.140E+03   0.518E-04 -.127E-18 -.686E+01   0.131E-02 0.851E-13 0.212E-03
   -.237E+03 -.134E-10 -.133E+03   0.237E+03 0.971E-14 0.140E+03   -.183E-03 -.377E-18 -.686E+01   0.253E-02 0.353E-12 0.934E-03
   0.711E+03 -.307E-11 -.133E+03   -.711E+03 0.310E-13 0.140E+03   -.646E-04 0.871E-19 -.686E+01   0.293E-02 0.499E-11 -.349E-03
   0.869E+03 -.241E-13 -.133E+03   -.869E+03 0.747E-14 0.140E+03   -.586E-05 -.165E-18 -.686E+01   0.125E-02 -.219E-11 -.833E-03
   -.395E+03 -.958E-13 -.133E+03   0.395E+03 0.627E-14 0.140E+03   -.175E-03 -.327E-20 -.686E+01   0.138E-02 0.191E-12 0.696E-03
   0.237E+03 0.263E-12 -.133E+03   -.237E+03 0.360E-14 0.140E+03   0.183E-03 0.233E-18 -.686E+01   -.253E-02 0.124E-12 0.934E-03
   0.103E+04 0.148E-11 -.133E+03   -.103E+04 0.868E-14 0.140E+03   0.238E-03 0.579E-19 -.686E+01   -.461E-02 0.392E-12 -.110E-02
   -.553E+03 0.221E-10 -.133E+03   0.553E+03 0.731E-14 0.140E+03   -.518E-04 0.346E-19 -.686E+01   -.131E-02 0.232E-12 0.212E-03
   -.166E+04 -.591E-13 -.133E+03   0.166E+04 0.708E-14 0.140E+03   0.209E-02 -.306E-18 -.687E+01   0.893E-02 0.203E-11 -.295E-03
   0.166E+04 0.220E-11 -.133E+03   -.166E+04 0.313E-13 0.140E+03   -.209E-02 0.251E-18 -.687E+01   -.893E-02 0.264E-13 -.295E-03
   -.869E+03 -.143E-10 -.133E+03   0.869E+03 0.353E-13 0.140E+03   0.586E-05 -.134E-18 -.686E+01   -.125E-02 -.574E-11 -.833E-03
   -.711E+03 -.523E-13 -.133E+03   0.711E+03 0.363E-14 0.140E+03   0.646E-04 0.120E-19 -.686E+01   -.293E-02 0.235E-11 -.349E-03
   -.103E+04 -.906E-13 -.133E+03   0.103E+04 0.489E-14 0.140E+03   -.238E-03 -.428E-19 -.686E+01   0.461E-02 0.219E-11 -.110E-02
   0.150E+04 0.681E-13 -.133E+03   -.150E+04 0.765E-14 0.140E+03   0.514E-03 0.389E-18 -.686E+01   -.626E-02 0.147E-13 -.718E-03
   0.118E+04 0.168E-12 -.133E+03   -.118E+04 0.593E-14 0.140E+03   0.485E-03 0.128E-18 -.686E+01   -.979E-02 0.181E-13 -.977E-03
   0.790E+02 0.221E-10 -.133E+03   -.790E+02 0.251E-13 0.140E+03   0.765E-04 -.232E-18 -.686E+01   -.125E-02 0.538E-11 0.997E-03
   0.134E+04 0.411E-11 -.133E+03   -.134E+04 0.233E-14 0.140E+03   0.343E-03 -.795E-19 -.686E+01   -.844E-02 0.160E-12 -.775E-03
   -.118E+04 0.223E-10 -.133E+03   0.118E+04 0.237E-13 0.140E+03   -.485E-03 -.884E-19 -.686E+01   0.979E-02 -.120E-13 -.977E-03
   -.179E+04 -.473E-10 -.137E+03   0.179E+04 -.102E-13 0.143E+03   0.436E-01 -.122E-19 -.672E+01   0.135E-01 -.109E-10 0.104E-02
   -.592E+02 -.847E-12 -.325E+02   0.592E+02 0.328E-14 0.385E+02   -.329E-04 -.453E-20 -.603E+01   0.718E-03 0.852E-13 0.222E-03
   -.257E+03 -.896E-14 -.325E+02   0.257E+03 0.319E-14 0.385E+02   -.693E-04 -.424E-20 -.603E+01   0.117E-02 0.555E-12 -.127E-03
   -.138E+03 0.632E-11 -.325E+02   0.138E+03 0.319E-14 0.385E+02   0.470E-04 -.854E-21 -.603E+01   -.221E-03 0.409E-13 0.181E-04
   0.197E+02 0.172E-11 -.325E+02   -.197E+02 0.499E-14 0.385E+02   0.191E-04 0.314E-21 -.603E+01   -.342E-03 0.116E-11 0.268E-03
   -.178E+03 0.478E-13 -.325E+02   0.178E+03 0.436E-14 0.385E+02   0.749E-04 -.153E-20 -.603E+01   -.669E-03 0.554E-12 -.790E-04
   -.987E+02 -.299E-14 -.325E+02   0.987E+02 0.477E-14 0.385E+02   -.671E-05 0.950E-21 -.603E+01   0.459E-03 0.371E-13 0.144E-03
   -.296E+03 0.150E-11 -.325E+02   0.296E+03 0.408E-14 0.385E+02   -.191E-03 -.186E-20 -.603E+01   0.249E-02 0.121E-12 -.114E-03
   -.197E+02 -.269E-13 -.325E+02   0.197E+02 0.441E-14 0.385E+02   -.191E-04 0.753E-21 -.603E+01   0.342E-03 -.510E-12 0.268E-03
   0.138E+03 0.239E-13 -.325E+02   -.138E+03 0.317E-14 0.385E+02   -.470E-04 -.190E-20 -.603E+01   0.221E-03 0.238E-13 0.181E-04
   0.987E+02 -.786E-12 -.325E+02   -.987E+02 0.399E-14 0.385E+02   0.671E-05 -.603E-21 -.603E+01   -.459E-03 -.931E-12 0.144E-03
   0.449E+03 0.433E-13 -.331E+02   -.449E+03 0.615E-15 0.391E+02   -.149E-01 0.254E-20 -.602E+01   -.343E-02 0.959E-15 0.198E-03
   0.415E+03 -.151E-12 -.324E+02   -.415E+03 0.599E-14 0.384E+02   0.291E-02 -.164E-20 -.603E+01   -.219E-02 0.132E-13 -.519E-04
   -.217E+03 0.364E-12 -.325E+02   0.217E+03 0.532E-14 0.385E+02   0.484E-04 0.131E-20 -.603E+01   -.283E-03 -.119E-11 -.128E-03
   -.336E+03 0.164E-13 -.325E+02   0.336E+03 0.323E-14 0.385E+02   -.141E-03 -.122E-20 -.603E+01   0.211E-02 -.452E-12 -.100E-03
   -.375E+03 0.523E-13 -.325E+02   0.375E+03 0.602E-14 0.385E+02   -.740E-04 -.107E-20 -.603E+01   0.151E-02 0.101E-11 -.136E-03
   0.178E+03 -.260E-11 -.325E+02   -.178E+03 0.537E-14 0.385E+02   -.749E-04 0.127E-20 -.603E+01   0.669E-03 0.108E-11 -.790E-04
   0.217E+03 0.837E-13 -.325E+02   -.217E+03 0.445E-14 0.385E+02   -.484E-04 0.204E-20 -.603E+01   0.283E-03 -.499E-12 -.128E-03
   -.449E+03 -.759E-11 -.331E+02   0.449E+03 -.249E-16 0.391E+02   0.149E-01 0.555E-20 -.602E+01   0.343E-02 -.204E-11 0.198E-03
   0.592E+02 0.224E-13 -.325E+02   -.592E+02 0.341E-14 0.385E+02   0.329E-04 0.442E-20 -.603E+01   -.718E-03 0.309E-13 0.222E-03
   0.257E+03 -.747E-13 -.325E+02   -.257E+03 0.316E-14 0.385E+02   0.693E-04 0.369E-20 -.603E+01   -.117E-02 0.858E-13 -.127E-03
   0.296E+03 -.254E-13 -.325E+02   -.296E+03 0.476E-14 0.385E+02   0.191E-03 -.294E-20 -.603E+01   -.249E-02 -.186E-13 -.114E-03
   0.336E+03 0.293E-11 -.325E+02   -.336E+03 0.317E-14 0.385E+02   0.141E-03 0.109E-20 -.603E+01   -.211E-02 -.344E-13 -.100E-03
   0.375E+03 -.687E-13 -.325E+02   -.375E+03 0.452E-14 0.385E+02   0.740E-04 0.172E-20 -.603E+01   -.151E-02 -.195E-13 -.136E-03
   -.415E+03 -.448E-14 -.324E+02   0.415E+03 0.493E-14 0.384E+02   -.291E-02 0.200E-20 -.603E+01   0.219E-02 0.522E-12 -.519E-04
   -.188E+04 -.846E-11 0.141E+03   0.188E+04 -.118E-13 -.179E+03   -.211E-02 0.649E-19 0.372E+02   0.767E-02 0.693E-11 0.105E-02
   -.128E+04 0.837E-13 0.141E+03   0.128E+04 -.193E-13 -.179E+03   -.117E-02 -.858E-19 0.372E+02   0.579E-02 0.294E-11 0.102E-02
   -.148E+04 0.129E-10 0.141E+03   0.148E+04 -.138E-13 -.179E+03   -.258E-02 -.971E-19 0.372E+02   0.121E-01 -.160E-11 0.886E-03
   -.168E+04 -.655E-13 0.141E+03   0.168E+04 -.288E-13 -.179E+03   -.205E-02 -.143E-18 0.372E+02   0.104E-01 -.344E-11 0.811E-03
   -.109E+04 -.118E-10 0.141E+03   0.109E+04 -.221E-13 -.179E+03   0.197E-03 -.951E-19 0.372E+02   -.147E-02 -.769E-11 0.993E-03
   0.987E+02 0.159E-10 0.141E+03   -.987E+02 -.117E-13 -.179E+03   0.413E-03 0.694E-20 0.372E+02   -.155E-02 0.795E-11 -.147E-02
   -.691E+03 0.160E-10 0.141E+03   0.691E+03 -.203E-13 -.179E+03   0.134E-03 -.268E-19 0.372E+02   -.161E-02 -.167E-11 -.117E-03
   0.224E+04 0.113E-12 0.145E+03   -.224E+04 -.510E-14 -.182E+03   0.644E-01 -.629E-19 0.373E+02   -.167E-01 0.532E-13 -.135E-02
   0.208E+04 0.796E-13 0.141E+03   -.208E+04 -.196E-13 -.178E+03   -.316E-01 -.158E-18 0.372E+02   -.110E-01 -.971E-13 0.535E-03
   0.188E+04 -.899E-13 0.141E+03   -.188E+04 -.842E-14 -.179E+03   0.211E-02 -.509E-19 0.372E+02   -.767E-02 0.229E-12 0.105E-02
   0.168E+04 0.198E-11 0.141E+03   -.168E+04 -.168E-13 -.179E+03   0.205E-02 -.140E-18 0.372E+02   -.104E-01 0.105E-11 0.811E-03
   0.148E+04 0.155E-12 0.141E+03   -.148E+04 -.295E-13 -.179E+03   0.258E-02 -.332E-19 0.372E+02   -.121E-01 0.203E-12 0.886E-03
   0.128E+04 0.472E-11 0.141E+03   -.128E+04 -.204E-13 -.179E+03   0.117E-02 -.177E-18 0.372E+02   -.579E-02 0.704E-12 0.102E-02
   0.109E+04 0.215E-12 0.141E+03   -.109E+04 -.294E-14 -.179E+03   -.197E-03 -.665E-19 0.372E+02   0.147E-02 -.312E-11 0.993E-03
   0.888E+03 -.509E-11 0.141E+03   -.888E+03 -.140E-13 -.179E+03   -.504E-03 -.178E-18 0.372E+02   0.355E-02 0.722E-11 0.584E-03
   0.691E+03 -.240E-13 0.141E+03   -.691E+03 -.287E-13 -.179E+03   -.134E-03 -.144E-18 0.372E+02   0.161E-02 -.408E-12 -.117E-03
   0.493E+03 -.195E-10 0.141E+03   -.493E+03 -.156E-13 -.179E+03   0.495E-03 0.256E-18 0.372E+02   -.165E-02 -.854E-11 -.853E-03
   0.296E+03 -.233E-12 0.141E+03   -.296E+03 -.299E-13 -.179E+03   0.819E-03 0.265E-18 0.372E+02   -.313E-02 -.349E-12 -.126E-02
   -.208E+04 -.425E-13 0.141E+03   0.208E+04 -.799E-14 -.178E+03   0.316E-01 -.160E-18 0.372E+02   0.110E-01 0.314E-11 0.535E-03
   -.987E+02 0.161E-12 0.141E+03   0.987E+02 -.738E-14 -.179E+03   -.413E-03 0.245E-19 0.372E+02   0.155E-02 -.322E-11 -.147E-02
   -.296E+03 -.834E-12 0.141E+03   0.296E+03 -.190E-13 -.179E+03   -.819E-03 -.378E-18 0.372E+02   0.313E-02 0.350E-12 -.126E-02
   -.493E+03 -.113E-12 0.141E+03   0.493E+03 -.301E-13 -.179E+03   -.495E-03 -.378E-18 0.372E+02   0.165E-02 -.215E-12 -.853E-03
   -.888E+03 0.156E-12 0.141E+03   0.888E+03 -.501E-14 -.179E+03   0.504E-03 -.177E-18 0.372E+02   -.355E-02 0.305E-11 0.584E-03
   -.224E+04 -.416E-10 0.145E+03   0.224E+04 -.946E-14 -.182E+03   -.644E-01 0.932E-19 0.373E+02   0.167E-01 -.149E-10 -.135E-02
 -----------------------------------------------------------------------------------------------
   -.424E-09 -.463E-10 -.585E+03   0.182E-11 0.814E-14 0.341E-12   0.000E+00 -.210E-17 0.585E+03   0.476E-09 -.162E-10 -.445E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     20.00000      0.00000      0.06171        -0.005641     -0.000000     -0.054323
     60.18630      0.00000      0.06171        -0.000396      0.000000      0.000348
     62.19562      2.37830      2.18482        -0.001989     -0.000000     -0.000039
     44.11178      0.00000      0.06171         0.000020     -0.000000     -0.001317
     38.08384      2.37830      2.18482         0.000011      0.000000     -0.000904
     36.07452      0.00000      0.06171         0.000066      0.000000     -0.000475
     46.12110      2.37830      2.18482         0.000035      0.000000     -0.001184
     34.06521      2.37830      2.18482         0.000107      0.000000     -0.000087
     32.05589      0.00000      0.06171         0.000081      0.000000      0.000192
     48.13041      0.00000      0.06171        -0.000011      0.000000     -0.000904
     40.09315      0.00000      0.06171        -0.000035      0.000000     -0.001184
     30.04658      2.37830      2.18482         0.000027     -0.000000      0.000332
     50.13973      2.37830      2.18482        -0.000066      0.000000     -0.000475
     64.20493      0.00000      0.06171        -0.003201     -0.000000      0.009526
     22.00932      2.37830      2.18482         0.003201      0.000000      0.009526
     54.15836      2.37830      2.18482        -0.000081      0.000000      0.000192
     52.14904      0.00000      0.06171        -0.000107     -0.000000     -0.000087
     56.16767      0.00000      0.06171        -0.000027     -0.000000      0.000332
     24.01863      0.00000      0.06171         0.001989     -0.000000     -0.000039
     28.03726      0.00000      0.06171         0.000030      0.000000      0.000366
     42.10247      2.37830      2.18482        -0.000020     -0.000000     -0.001317
     26.02795      2.37830      2.18482         0.000396      0.000000      0.000348
     58.17699      2.37830      2.18482        -0.000030      0.000000      0.000366
     66.21425      2.37830      2.18482         0.005641     -0.000000     -0.054323
     46.12110      2.37830      3.27724         0.000138     -0.000000      0.000311
     56.16767      0.00000      1.15413         0.000157     -0.000000      0.000407
     50.13973      2.37830      3.27724         0.000023     -0.000000      0.000470
     42.10247      2.37830      3.27724        -0.000059     -0.000000      0.000236
     52.14904      0.00000      1.15413        -0.000057     -0.000000      0.000484
     48.13041      0.00000      1.15413         0.000116     -0.000000      0.000397
     58.17699      2.37830      3.27724         0.000265     -0.000000      0.000507
     44.11178      0.00000      1.15413         0.000059     -0.000000      0.000236
     36.07452      0.00000      1.15413        -0.000023     -0.000000      0.000470
     38.08384      2.37830      3.27724        -0.000116     -0.000000      0.000397
     20.00000      0.00000      1.15413         0.000222      0.000000      0.038685
     22.00932      2.37830      3.27724         0.001303     -0.000000     -0.000854
     54.15836      2.37830      3.27724        -0.000012     -0.000000      0.000455
     60.18630      0.00000      1.15413         0.000111     -0.000000      0.000584
     62.19562      2.37830      3.27724        -0.000470     -0.000000      0.000436
     34.06521      2.37830      3.27724         0.000057      0.000000      0.000484
     32.05589      0.00000      1.15413         0.000012     -0.000000      0.000455
     66.21425      2.37830      3.27724        -0.000222      0.000000      0.038685
     40.09315      0.00000      1.15413        -0.000138     -0.000000      0.000311
     30.04658      2.37830      3.27724        -0.000157     -0.000000      0.000407
     28.03726      0.00000      1.15413        -0.000265     -0.000000      0.000507
     26.02795      2.37830      3.27724        -0.000111     -0.000000      0.000584
     24.01863      0.00000      1.15413         0.000470     -0.000000      0.000436
     64.20493      0.00000      1.15413        -0.001303     -0.000000     -0.000854
     62.19562      2.37830      1.02490        -0.002253     -0.000000     -0.000658
     56.16767      0.00000      3.14801        -0.000371     -0.000000     -0.000631
     58.17699      2.37830      1.02490        -0.000808      0.000000     -0.000789
     60.18630      0.00000      3.14801        -0.001003     -0.000000     -0.000942
     54.15836      2.37830      1.02490        -0.000053      0.000000     -0.000611
     42.10247      2.37830      1.02490         0.000139      0.000000      0.001112
     50.13973      2.37830      1.02490        -0.000017      0.000000     -0.000048
     20.00000      0.00000      3.14801        -0.014130     -0.000000      0.014360
     22.00932      2.37830      1.02490         0.004209      0.000000     -0.007153
     24.01863      0.00000      3.14801         0.002253     -0.000000     -0.000658
     26.02795      2.37830      1.02490         0.001003     -0.000000     -0.000942
     28.03726      0.00000      3.14801         0.000808      0.000000     -0.000789
     30.04658      2.37830      1.02490         0.000371     -0.000000     -0.000631
     32.05589      0.00000      3.14801         0.000053      0.000000     -0.000611
     34.06521      2.37830      1.02490         0.000023     -0.000000     -0.000432
     36.07452      0.00000      3.14801         0.000017      0.000000     -0.000048
     38.08384      2.37830      1.02490         0.000108     -0.000000      0.000413
     40.09315      0.00000      3.14801         0.000237     -0.000000      0.000826
     64.20493      0.00000      3.14801        -0.004209      0.000000     -0.007153
     44.11178      0.00000      3.14801        -0.000139      0.000000      0.001112
     46.12110      2.37830      1.02490        -0.000237     -0.000000      0.000826
     48.13041      0.00000      3.14801        -0.000108     -0.000000      0.000413
     52.14904      0.00000      3.14801        -0.000023      0.000000     -0.000432
     66.21425      2.37830      1.02490         0.014130     -0.000000      0.014360
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.004739


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -484.63845169 eV

  energy  without entropy=     -484.63845169  energy(sigma->0) =     -484.63845169
 


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


    POTLOK:  cpu time      0.6377: real time      0.6414


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


 writing wavefunctions
     LOOP+:  cpu time    725.1425: real time    730.9344
    4ORBIT:  cpu time      0.0000: real time      0.0000
 BZINTS: Fermi energy:   -6.209288;  240.000000 electrons
         Band energy:-0.260073E+04;  BLOECHL correction:    0.000000

 total amount of memory used by VASP MPI-rank0   378486. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      76838. kBytes
   fftplans  :      42862. kBytes
   grid      :      74317. kBytes
   one-center:         55. kBytes
   wavefun   :     154414. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      777.023
                            User time (sec):      739.626
                          System time (sec):       37.397
                         Elapsed time (sec):      785.143
  
                   Maximum memory used (kb):      858672.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       273477
                          Major page faults:           91
                 Voluntary context switches:         2417
