 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.27  20:21:49
 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  0.000  0.305  0.015-  35 1.09  56 1.16
   2  0.000  0.617  0.015-  38 1.09  52 1.16
   3  0.250  0.664  0.515-  39 1.09  49 1.16
   4  0.000  0.492  0.015-  32 1.09  68 1.16
   5  0.250  0.477  0.515-  34 1.09  65 1.16
   6  0.000  0.430  0.015-  33 1.09  64 1.16
   7  0.250  0.539  0.515-  25 1.09  69 1.16
   8  0.750  0.445  0.515-  40 1.09  63 1.16
   9  0.500  0.399  0.015-  41 1.09  62 1.16
  10  0.500  0.523  0.015-  30 1.09  70 1.16
  11  0.500  0.461  0.015-  43 1.09  66 1.16
  12  0.250  0.414  0.515-  44 1.09  61 1.16
  13  0.750  0.570  0.515-  27 1.09  55 1.16
  14  0.500  0.648  0.015-  48 1.09  67 1.16
  15  0.250  0.352  0.515-  36 1.09  57 1.16
  16  0.250  0.601  0.515-  37 1.09  53 1.16
  17  0.000  0.555  0.015-  29 1.09  71 1.16
  18  0.500  0.586  0.015-  26 1.09  50 1.16
  19  0.500  0.336  0.015-  47 1.09  58 1.16
  20  0.000  0.367  0.015-  45 1.09  60 1.16
  21  0.750  0.508  0.515-  28 1.09  54 1.16
  22  0.750  0.383  0.515-  46 1.09  59 1.16
  23  0.750  0.633  0.515-  31 1.09  51 1.16
  24  0.750  0.321  0.515-  42 1.09  72 1.16
  25  0.250  0.539  0.772-   7 1.09
  26  0.500  0.586  0.272-  18 1.09
  27  0.750  0.570  0.772-  13 1.09
  28  0.750  0.508  0.772-  21 1.09
  29  0.000  0.555  0.272-  17 1.09
  30  0.500  0.523  0.272-  10 1.09
  31  0.750  0.633  0.772-  23 1.09
  32  0.000  0.492  0.272-   4 1.09
  33  0.000  0.430  0.272-   6 1.09
  34  0.250  0.477  0.772-   5 1.09
  35  0.000  0.305  0.272-   1 1.09
  36  0.250  0.352  0.772-  15 1.09
  37  0.250  0.601  0.772-  16 1.09
  38  0.000  0.617  0.272-   2 1.09
  39  0.250  0.664  0.772-   3 1.09
  40  0.750  0.445  0.772-   8 1.09
  41  0.500  0.399  0.272-   9 1.09
  42  0.750  0.321  0.772-  24 1.09
  43  0.500  0.461  0.272-  11 1.09
  44  0.250  0.414  0.772-  12 1.09
  45  0.000  0.367  0.272-  20 1.09
  46  0.750  0.383  0.772-  22 1.09
  47  0.500  0.336  0.272-  19 1.09
  48  0.500  0.648  0.272-  14 1.09
  49  0.250  0.664  0.241-   3 1.16
  50  0.500  0.586  0.741-  18 1.16
  51  0.750  0.633  0.241-  23 1.16
  52  0.000  0.617  0.741-   2 1.16
  53  0.250  0.601  0.241-  16 1.16
  54  0.750  0.508  0.241-  21 1.16
  55  0.750  0.570  0.241-  13 1.16
  56  0.000  0.305  0.741-   1 1.16
  57  0.250  0.352  0.241-  15 1.16
  58  0.500  0.336  0.741-  19 1.16
  59  0.750  0.383  0.241-  22 1.16
  60  0.000  0.367  0.741-  20 1.16
  61  0.250  0.414  0.241-  12 1.16
  62  0.500  0.399  0.741-   9 1.16
  63  0.750  0.445  0.241-   8 1.16
  64  0.000  0.430  0.741-   6 1.16
  65  0.250  0.477  0.241-   5 1.16
  66  0.500  0.461  0.741-  11 1.16
  67  0.500  0.648  0.741-  14 1.16
  68  0.000  0.492  0.741-   4 1.16
  69  0.250  0.539  0.241-   7 1.16
  70  0.500  0.523  0.741-  10 1.16
  71  0.000  0.555  0.741-  17 1.16
  72  0.750  0.321  0.241-  24 1.16
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =     9.3393167275
 B/A-ratio  =     0.4546609944
 C/A-ratio  =     7.0240968283
 COS(beta)  =    -0.0222050075
  
  Lattice vectors:
  
 A1 = (   9.3393167275,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000,  -4.2462230307)
 A3 = (  -1.4566543755,  65.5840904988,   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 monoclinic supercell.


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .
 The point group associated with its full space group is C_2 .


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

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


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .
 The point group associated with its full space group is C_2 .


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


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

                                     Primitive cell                                     

  volume of cell :    2600.8566

  direct lattice vectors                    reciprocal lattice vectors
     9.339316727  0.000000000  0.000000000     0.107074214  0.063368571  0.000000000
   -38.813921285 65.584090499  0.000000000     0.000000000  0.015247600  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
     9.339316727 76.208880139  4.246223031     0.124420510  0.015247600  0.235503409

  position of ions in fractional coordinates (direct lattice)
     1.000000000  0.304952007  0.014532289
     1.000000000  0.617028796  0.014532289
     0.250000000  0.663840314  0.514532289
     1.000000000  0.492198080  0.014532289
     0.250000000  0.476594241  0.514532289
     1.000000000  0.429782722  0.014532289
     0.250000000  0.539009599  0.514532289
     0.750000000  0.445386562  0.514532289
     0.500000000  0.398575043  0.014532289
     0.500000000  0.523405759  0.014532289
     0.500000000  0.460990401  0.014532289
     0.250000000  0.414178883  0.514532289
     0.750000000  0.570217278  0.514532289
     0.500000000  0.648236475  0.014532289
     0.250000000  0.351763525  0.514532289
     0.250000000  0.601424957  0.514532289
     1.000000000  0.554613438  0.014532289
     0.500000000  0.585821117  0.014532289
     0.500000000  0.336159686  0.014532289
     1.000000000  0.367367365  0.014532289
     0.750000000  0.507801920  0.514532289
     0.750000000  0.382971204  0.514532289
     0.750000000  0.632632635  0.514532289
     0.750000000  0.320555846  0.514532289
     0.250000000  0.539009599  0.771801134
     0.500000000  0.585821117  0.271801134
     0.750000000  0.570217278  0.771801134
     0.750000000  0.507801920  0.771801134
     1.000000000  0.554613438  0.271801134
     0.500000000  0.523405759  0.271801134
     0.750000000  0.632632635  0.771801134
     1.000000000  0.492198080  0.271801134
     1.000000000  0.429782722  0.271801134
     0.250000000  0.476594241  0.771801134
     1.000000000  0.304952007  0.271801134
     0.250000000  0.351763525  0.771801134
     0.250000000  0.601424957  0.771801134
     1.000000000  0.617028796  0.271801134
     0.250000000  0.663840314  0.771801134
     0.750000000  0.445386562  0.771801134
     0.500000000  0.398575043  0.271801134
     0.750000000  0.320555846  0.771801134
     0.500000000  0.460990401  0.271801134
     0.250000000  0.414178883  0.771801134
     1.000000000  0.367367365  0.271801134
     0.750000000  0.382971204  0.771801134
     0.500000000  0.336159686  0.271801134
     0.500000000  0.648236475  0.271801134
     0.250000000  0.663840314  0.241366530
     0.500000000  0.585821117  0.741366530
     0.750000000  0.632632635  0.241366530
     1.000000000  0.617028796  0.741366530
     0.250000000  0.601424957  0.241366530
     0.750000000  0.507801920  0.241366530
     0.750000000  0.570217278  0.241366530
     1.000000000  0.304952007  0.741366530
     0.250000000  0.351763525  0.241366530
     0.500000000  0.336159686  0.741366530
     0.750000000  0.382971204  0.241366530
     1.000000000  0.367367365  0.741366530
     0.250000000  0.414178883  0.241366530
     0.500000000  0.398575043  0.741366530
     0.750000000  0.445386562  0.241366530
     1.000000000  0.429782722  0.741366530
     0.250000000  0.476594241  0.241366530
     0.500000000  0.460990401  0.741366530
     0.500000000  0.648236475  0.741366530
     1.000000000  0.492198080  0.741366530
     0.250000000  0.539009599  0.241366530
     0.500000000  0.523405759  0.741366530
     1.000000000  0.554613438  0.741366530
     0.750000000  0.320555846  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:    5    1    5

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.021414843  0.012673714  0.000000000     0.200000000 -0.000000000  0.000000000
     0.000000000  0.015247600  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.047100682     0.000000000  0.000000000  0.200000000

  Length of vectors
     0.024884102  0.015247600  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
  0.200000 -0.000000  0.000000      2.000000
  0.400000 -0.000000  0.000000      2.000000
  0.000000  0.000000  0.200000      2.000000
  0.200000 -0.000000  0.200000      4.000000
  0.400000 -0.000000  0.200000      4.000000
  0.000000  0.000000  0.400000      2.000000
  0.200000 -0.000000  0.400000      4.000000
  0.400000 -0.000000  0.400000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.021415  0.012674  0.000000      2.000000
  0.042830  0.025347  0.000000      2.000000
  0.000000  0.000000  0.047101      2.000000
  0.021415  0.012674  0.047101      4.000000
  0.042830  0.025347  0.047101      4.000000
  0.000000  0.000000  0.094201      2.000000
  0.021415  0.012674  0.094201      4.000000
  0.042830  0.025347  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=  14506
   dimension x,y,z NGX =    96 NGY =  750 NGZ =   42
   dimension x,y,z NGXF=   192 NGYF= 1500 NGZF=   84
   support grid    NGXF=   192 NGYF= 1500 NGZF=   84
   ions per type =              24  24  24
   NGX,Y,Z   is equivalent  to a cutoff of  17.09, 16.36, 16.44 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  34.18, 32.72, 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.  22.85186.42 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=  -0.199E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  12.01  1.00 14.00
  Ionic Valenz
   ZVAL   =   4.00  1.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =     240.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = LEGACY      
   ISMEAR =    -5;   SIGMA  =   0.02  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.               =      36.12       243.77
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.739787  1.397994  7.446253  0.547284
  Thomas-Fermi vector in A             =   1.834033
 
 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 :     2600.86
      direct lattice vectors                 reciprocal lattice vectors
     9.339316727  0.000000000  0.000000000     0.107074214  0.063368571  0.000000000
   -38.813921285 65.584090499  0.000000000     0.000000000  0.015247600  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
     9.339316727 76.208880139  4.246223031     0.124420510  0.015247600  0.235503409


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     2600.86
      direct lattice vectors                 reciprocal lattice vectors
     9.339316727  0.000000000  0.000000000     0.107074214  0.063368571  0.000000000
   -38.813921285 65.584090499  0.000000000     0.000000000  0.015247600  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
   0.02141484  0.01267371  0.00000000       0.080
   0.04282969  0.02534743  0.00000000       0.080
   0.00000000  0.00000000  0.04710068       0.080
   0.02141484  0.01267371  0.04710068       0.160
   0.04282969  0.02534743  0.04710068       0.160
   0.00000000  0.00000000  0.09420136       0.080
   0.02141484  0.01267371  0.09420136       0.160
   0.04282969  0.02534743  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
   0.20000000 -0.00000000  0.00000000       0.080
   0.40000000 -0.00000000  0.00000000       0.080
   0.00000000  0.00000000  0.20000000       0.080
   0.20000000 -0.00000000  0.20000000       0.160
   0.40000000 -0.00000000  0.20000000       0.160
   0.00000000  0.00000000  0.40000000       0.080
   0.20000000 -0.00000000  0.40000000       0.160
   0.40000000 -0.00000000  0.40000000       0.160
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.30495201  0.01453229
   0.00000000  0.61702880  0.01453229
   0.25000000  0.66384031  0.51453229
   0.00000000  0.49219808  0.01453229
   0.25000000  0.47659424  0.51453229
   0.00000000  0.42978272  0.01453229
   0.25000000  0.53900960  0.51453229
   0.75000000  0.44538656  0.51453229
   0.50000000  0.39857504  0.01453229
   0.50000000  0.52340576  0.01453229
   0.50000000  0.46099040  0.01453229
   0.25000000  0.41417888  0.51453229
   0.75000000  0.57021728  0.51453229
   0.50000000  0.64823647  0.01453229
   0.25000000  0.35176353  0.51453229
   0.25000000  0.60142496  0.51453229
   0.00000000  0.55461344  0.01453229
   0.50000000  0.58582112  0.01453229
   0.50000000  0.33615969  0.01453229
   0.00000000  0.36736736  0.01453229
   0.75000000  0.50780192  0.51453229
   0.75000000  0.38297120  0.51453229
   0.75000000  0.63263264  0.51453229
   0.75000000  0.32055585  0.51453229
   0.25000000  0.53900960  0.77180113
   0.50000000  0.58582112  0.27180113
   0.75000000  0.57021728  0.77180113
   0.75000000  0.50780192  0.77180113
   0.00000000  0.55461344  0.27180113
   0.50000000  0.52340576  0.27180113
   0.75000000  0.63263264  0.77180113
   0.00000000  0.49219808  0.27180113
   0.00000000  0.42978272  0.27180113
   0.25000000  0.47659424  0.77180113
   0.00000000  0.30495201  0.27180113
   0.25000000  0.35176353  0.77180113
   0.25000000  0.60142496  0.77180113
   0.00000000  0.61702880  0.27180113
   0.25000000  0.66384031  0.77180113
   0.75000000  0.44538656  0.77180113
   0.50000000  0.39857504  0.27180113
   0.75000000  0.32055585  0.77180113
   0.50000000  0.46099040  0.27180113
   0.25000000  0.41417888  0.77180113
   0.00000000  0.36736736  0.27180113
   0.75000000  0.38297120  0.77180113
   0.50000000  0.33615969  0.27180113
   0.50000000  0.64823647  0.27180113
   0.25000000  0.66384031  0.24136653
   0.50000000  0.58582112  0.74136653
   0.75000000  0.63263264  0.24136653
   0.00000000  0.61702880  0.74136653
   0.25000000  0.60142496  0.24136653
   0.75000000  0.50780192  0.24136653
   0.75000000  0.57021728  0.24136653
   0.00000000  0.30495201  0.74136653
   0.25000000  0.35176353  0.24136653
   0.50000000  0.33615969  0.74136653
   0.75000000  0.38297120  0.24136653
   0.00000000  0.36736736  0.74136653
   0.25000000  0.41417888  0.24136653
   0.50000000  0.39857504  0.74136653
   0.75000000  0.44538656  0.24136653
   0.00000000  0.42978272  0.74136653
   0.25000000  0.47659424  0.24136653
   0.50000000  0.46099040  0.74136653
   0.50000000  0.64823647  0.74136653
   0.00000000  0.49219808  0.74136653
   0.25000000  0.53900960  0.24136653
   0.50000000  0.52340576  0.74136653
   0.00000000  0.55461344  0.74136653
   0.75000000  0.32055585  0.24136653
 
 position of ions in cartesian coordinates  (Angst):
 -11.83638318 20.00000000  0.06170734
 -23.94930712 40.46727240  0.06170734
 -23.43141653 43.53736326  2.18481886
 -19.10413754 32.28036344  0.06170734
 -16.16366217 31.25699982  2.18481886
 -16.68155276 28.18690896  0.06170734
 -18.58624695 35.35045430  2.18481886
 -10.28271141 29.21027258  2.18481886
 -10.80060200 26.14018172  0.06170734
 -15.64577157 34.32709068  0.06170734
 -13.22318679 30.23363620  0.06170734
 -13.74107738 27.16354534  2.18481886
 -15.12788098 37.39718154  2.18481886
 -20.49094115 42.51399964  0.06170734
 -11.31849259 23.07009086  2.18481886
 -21.00883174 39.44390878  2.18481886
 -21.52672233 36.37381792  0.06170734
 -18.06835636 38.42054516  0.06170734
  -8.37801721 22.04672724  0.06170734
 -14.25896797 24.09345448  0.06170734
 -12.70529620 33.30372706  2.18481886
  -7.86012662 25.11681810  2.18481886
 -17.55046577 41.49063602  2.18481886
  -5.43754183 21.02336362  2.18481886
 -18.58624695 35.35045430  3.27723975
 -18.06835636 38.42054516  1.15412824
 -15.12788098 37.39718154  3.27723975
 -12.70529620 33.30372706  3.27723975
 -21.52672233 36.37381792  1.15412824
 -15.64577157 34.32709068  1.15412824
 -17.55046577 41.49063602  3.27723975
 -19.10413754 32.28036344  1.15412824
 -16.68155276 28.18690896  1.15412824
 -16.16366217 31.25699982  3.27723975
 -11.83638318 20.00000000  1.15412824
 -11.31849259 23.07009086  3.27723975
 -21.00883174 39.44390878  3.27723975
 -23.94930712 40.46727240  1.15412824
 -23.43141653 43.53736326  3.27723975
 -10.28271141 29.21027258  3.27723975
 -10.80060200 26.14018172  1.15412824
  -5.43754183 21.02336362  3.27723975
 -13.22318679 30.23363620  1.15412824
 -13.74107738 27.16354534  3.27723975
 -14.25896797 24.09345448  1.15412824
  -7.86012662 25.11681810  3.27723975
  -8.37801721 22.04672724  1.15412824
 -20.49094115 42.51399964  1.15412824
 -23.43141653 43.53736326  1.02489612
 -18.06835636 38.42054516  3.14800763
 -17.55046577 41.49063602  1.02489612
 -23.94930712 40.46727240  3.14800763
 -21.00883174 39.44390878  1.02489612
 -12.70529620 33.30372706  1.02489612
 -15.12788098 37.39718154  1.02489612
 -11.83638318 20.00000000  3.14800763
 -11.31849259 23.07009086  1.02489612
  -8.37801721 22.04672724  3.14800763
  -7.86012662 25.11681810  1.02489612
 -14.25896797 24.09345448  3.14800763
 -13.74107738 27.16354534  1.02489612
 -10.80060200 26.14018172  3.14800763
 -10.28271141 29.21027258  1.02489612
 -16.68155276 28.18690896  3.14800763
 -16.16366217 31.25699982  1.02489612
 -13.22318679 30.23363620  3.14800763
 -20.49094115 42.51399964  3.14800763
 -19.10413754 32.28036344  3.14800763
 -18.58624695 35.35045430  1.02489612
 -15.64577157 34.32709068  3.14800763
 -21.52672233 36.37381792  3.14800763
  -5.43754183 21.02336362  1.02489612
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  159539
 k-point   2 :   0.2000-0.0000 0.0000  plane waves:  159628
 k-point   3 :   0.4000-0.0000 0.0000  plane waves:  159660
 k-point   4 :   0.0000 0.0000 0.2000  plane waves:  159489
 k-point   5 :   0.2000-0.0000 0.2000  plane waves:  159544
 k-point   6 :   0.4000-0.0000 0.2000  plane waves:  159531
 k-point   7 :   0.0000 0.0000 0.4000  plane waves:  159306
 k-point   8 :   0.2000-0.0000 0.4000  plane waves:  159290
 k-point   9 :   0.4000-0.0000 0.4000  plane waves:  159313

 maximum and minimum number of plane-waves per node :     39934    39810

 maximum number of plane-waves:    159660
 maximum index in each direction: 
   IXMAX=   22   IYMAX=  186   IZMAX=   10
   IXMIN=  -23   IYMIN= -186   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   578951. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     114900. kBytes
   fftplans  :      74421. kBytes
   grid      :     129037. kBytes
   one-center:         55. kBytes
   wavefun   :     230538. kBytes
 
     INWAV:  cpu time     11.8141: real time     12.0385
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 45   NGY =373   NGZ = 21
  (NGX  =192   NGY  =***   NGZ  = 84)
  gives a total of 352485 points

 initial charge density was supplied:
 number of electron     239.9999999 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          751 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.129
 Maximum number of real-space cells 4x 1x 8
 Maximum number of reciprocal cells 2x13x 1

    FEWALD:  cpu time      0.0025: real time      0.0025


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




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


    POTLOK:  cpu time      1.2034: real time      1.2095
    SETDIJ:  cpu time      0.0106: real time      0.0107
     EDDAV:  cpu time    108.9753: real time    109.8702
 BZINTS: Fermi energy:   -7.005506;  240.000000 electrons
         Band energy:-0.278476E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0075: real time      0.0075
    CHARGE:  cpu time      4.3201: real time      4.3650
    MIXING:  cpu time      0.0414: real time      0.0417
    --------------------------------------------
      LOOP:  cpu time    114.5584: real time    115.5046

 eigenvalue-minimisations  :  3248
 total energy-change (2. order) :-0.4798556E+03  (-0.2064557E-05)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1078540 magnetization 

 Broyden mixing:
  rms(total) = 0.14642E-02    rms(broyden)= 0.14642E-02
  rms(prec ) = 0.14867E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        98.60096321
  Ewald energy   TEWEN  =    275957.21031087
  -Hartree energ DENC   =   -284737.41284343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.99033579
  PAW double counting   =     21675.98376798   -21726.02374784
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2784.76474049
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85557752 eV

  energy without entropy =     -479.85557752  energy(sigma->0) =     -479.85557752


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




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


    POTLOK:  cpu time      1.1901: real time      1.1985
    SETDIJ:  cpu time      0.0142: real time      0.0144
     EDDAV:  cpu time    105.0517: real time    105.9065
 BZINTS: Fermi energy:   -7.003900;  240.000000 electrons
         Band energy:-0.278472E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0052: real time      0.0052
    --------------------------------------------
      LOOP:  cpu time    106.2612: real time    107.1245

 eigenvalue-minimisations  :  3080
 total energy-change (2. order) :-0.1566659E-06  (-0.9271329E-06)
 number of electron     239.9999999 magnetization 
 augmentation part        7.1078540 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        98.60096321
  Ewald energy   TEWEN  =    275957.21031087
  -Hartree energ DENC   =   -284737.45868868
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.99133866
  PAW double counting   =     21676.00285883   -21726.04293195
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2784.71980501
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85557768 eV

  energy without entropy =     -479.85557768  energy(sigma->0) =     -479.85557768


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




 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 -58.8665       2 -58.8833       3 -58.8671       4 -58.8892       5 -58.8888
       6 -58.8885       7 -58.8892       8 -58.8894       9 -58.8873      10 -58.8887
      11 -58.8896      12 -58.8882      13 -58.8871      14 -58.8765      15 -58.8838
      16 -58.8854      17 -58.8887      18 -58.8869      19 -58.8731      20 -58.8855
      21 -58.8892      22 -58.8864      23 -58.8738      24 -58.8757      25 -42.5606
      26 -42.5581      27 -42.5584      28 -42.5605      29 -42.5600      30 -42.5600
      31 -42.5734      32 -42.5606      33 -42.5598      34 -42.5602      35 -42.5903
      36 -42.5536      37 -42.5567      38 -42.5531      39 -42.5908      40 -42.5607
      41 -42.5586      42 -42.5681      43 -42.5609      44 -42.5595      45 -42.5569
      46 -42.5576      47 -42.5726      48 -42.5689      49 -72.4841      50 -72.4771
      51 -72.4780      52 -72.4732      53 -72.4757      54 -72.4797      55 -72.4773
      56 -72.4835      57 -72.4737      58 -72.4772      59 -72.4767      60 -72.4759
      61 -72.4785      62 -72.4775      63 -72.4798      64 -72.4788      65 -72.4793
      66 -72.4800      67 -72.4787      68 -72.4796      69 -72.4796      70 -72.4791
      71 -72.4790      72 -72.4780
 
 
 
 E-fermi :  -7.0039     XC(G=0):  -2.9372     alpha+bet : -1.9814

 Fermi energy:        -7.0039001116

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.7889      2.00000
      2     -21.7710      2.00000
      3     -21.7463      2.00000
      4     -21.7171      2.00000
      5     -21.6868      2.00000
      6     -21.6723      2.00000
      7     -21.6719      2.00000
      8     -21.6610      2.00000
      9     -21.6601      2.00000
     10     -21.6557      2.00000
     11     -21.6442      2.00000
     12     -21.6422      2.00000
     13     -21.6326      2.00000
     14     -21.6259      2.00000
     15     -21.6237      2.00000
     16     -21.6152      2.00000
     17     -21.6088      2.00000
     18     -21.6077      2.00000
     19     -21.6063      2.00000
     20     -21.5996      2.00000
     21     -21.5805      2.00000
     22     -21.5603      2.00000
     23     -21.5443      2.00000
     24     -21.5367      2.00000
     25     -12.8016      2.00000
     26     -12.7980      2.00000
     27     -12.7931      2.00000
     28     -12.7856      2.00000
     29     -12.7744      2.00000
     30     -12.7616      2.00000
     31     -12.7538      2.00000
     32     -12.7531      2.00000
     33     -12.7517      2.00000
     34     -12.7505      2.00000
     35     -12.7481      2.00000
     36     -12.7470      2.00000
     37     -12.7469      2.00000
     38     -12.7455      2.00000
     39     -12.7420      2.00000
     40     -12.7415      2.00000
     41     -12.7404      2.00000
     42     -12.7390      2.00000
     43     -12.7352      2.00000
     44     -12.7345      2.00000
     45     -12.7270      2.00000
     46     -12.7258      2.00000
     47     -12.7211      2.00000
     48     -12.7202      2.00000
     49      -8.8888      2.00000
     50      -8.8885      2.00000
     51      -8.8600      2.00000
     52      -8.8592      2.00000
     53      -8.8337      2.00000
     54      -8.8148      2.00000
     55      -8.8147      2.00000
     56      -8.8102      2.00000
     57      -8.8037      2.00000
     58      -8.8035      2.00000
     59      -8.7894      2.00000
     60      -8.7886      2.00000
     61      -8.7835      2.00000
     62      -8.7692      2.00000
     63      -8.7682      2.00000
     64      -8.7649      2.00000
     65      -8.7625      2.00000
     66      -8.7558      2.00000
     67      -8.7407      2.00000
     68      -8.7300      2.00000
     69      -8.7055      2.00000
     70      -8.6646      2.00000
     71      -8.6236      2.00000
     72      -8.5970      2.00000
     73      -8.3691      2.00000
     74      -8.3669      2.00000
     75      -8.2520      2.00000
     76      -8.2148      2.00000
     77      -8.2100      2.00000
     78      -8.1797      2.00000
     79      -8.1366      2.00000
     80      -8.1338      2.00000
     81      -8.1294      2.00000
     82      -8.1152      2.00000
     83      -8.0939      2.00000
     84      -8.0559      2.00000
     85      -8.0130      2.00000
     86      -8.0077      2.00000
     87      -7.9956      2.00000
     88      -7.9239      2.00000
     89      -7.8524      2.00000
     90      -7.8304      2.00000
     91      -7.8024      2.00000
     92      -7.7997      2.00000
     93      -7.7789      2.00000
     94      -7.7252      2.00000
     95      -7.6892      2.00000
     96      -7.5976      2.00000
     97      -7.5965      2.00000
     98      -7.5454      2.00000
     99      -7.5071      2.00000
    100      -7.4732      2.00000
    101      -7.4139      2.00000
    102      -7.3884      2.00000
    103      -7.3405      2.00000
    104      -7.2956      2.00000
    105      -7.2941      2.00000
    106      -7.2468      2.00000
    107      -7.2151      2.00000
    108      -7.1801      2.00000
    109      -7.1536      2.00000
    110      -7.1386      2.00000
    111      -7.1186      2.00000
    112      -7.1041      2.00000
    113      -7.0898      2.00000
    114      -7.0707      2.00000
    115      -7.0496      2.00000
    116      -7.0434      2.00000
    117      -7.0385      2.00000
    118      -7.0355      2.00000
    119      -7.0252      2.00000
    120      -7.0112      2.00000
    121       0.1758      0.00000
    122       0.1766      0.00000
    123       0.3080      0.00000
    124       0.3107      0.00000
    125       0.3243      0.00000
    126       0.3629      0.00000
    127       0.3713      0.00000
    128       0.3722      0.00000
    129       0.3906      0.00000
    130       0.3945      0.00000
    131       0.4071      0.00000
    132       0.4390      0.00000
    133       0.5004      0.00000
    134       0.5157      0.00000
    135       0.5207      0.00000
    136       0.5910      0.00000
    137       0.6860      0.00000
    138       0.7427      0.00000
    139       0.7455      0.00000
    140       0.8092      0.00000
    141       0.8229      0.00000
    142       0.8489      0.00000
    143       0.8895      0.00000
    144       0.9957      0.00000
    145       1.0596      0.00000
    146       1.1257      0.00000
    147       1.1587      0.00000
    148       1.1730      0.00000
    149       1.1934      0.00000
    150       1.2690      0.00000
    151       1.3087      0.00000
    152       1.3509      0.00000
    153       1.4106      0.00000
    154       1.4275      0.00000
    155       1.4537      0.00000
    156       1.4596      0.00000
    157       1.5340      0.00000
    158       1.5344      0.00000
    159       1.6272      0.00000
    160       1.6732      0.00000

 k-point     2 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.7825      2.00000
      2     -21.7649      2.00000
      3     -21.7406      2.00000
      4     -21.7124      2.00000
      5     -21.7040      2.00000
      6     -21.6899      2.00000
      7     -21.6832      2.00000
      8     -21.6707      2.00000
      9     -21.6563      2.00000
     10     -21.6498      2.00000
     11     -21.6464      2.00000
     12     -21.6354      2.00000
     13     -21.6324      2.00000
     14     -21.6306      2.00000
     15     -21.6230      2.00000
     16     -21.6196      2.00000
     17     -21.6068      2.00000
     18     -21.6031      2.00000
     19     -21.5904      2.00000
     20     -21.5864      2.00000
     21     -21.5811      2.00000
     22     -21.5628      2.00000
     23     -21.5473      2.00000
     24     -21.5399      2.00000
     25     -12.8015      2.00000
     26     -12.7972      2.00000
     27     -12.7921      2.00000
     28     -12.7847      2.00000
     29     -12.7742      2.00000
     30     -12.7723      2.00000
     31     -12.7675      2.00000
     32     -12.7644      2.00000
     33     -12.7623      2.00000
     34     -12.7573      2.00000
     35     -12.7557      2.00000
     36     -12.7481      2.00000
     37     -12.7471      2.00000
     38     -12.7424      2.00000
     39     -12.7394      2.00000
     40     -12.7355      2.00000
     41     -12.7344      2.00000
     42     -12.7288      2.00000
     43     -12.7278      2.00000
     44     -12.7258      2.00000
     45     -12.7220      2.00000
     46     -12.7218      2.00000
     47     -12.7199      2.00000
     48     -12.7134      2.00000
     49      -8.9205      2.00000
     50      -8.8843      2.00000
     51      -8.8530      2.00000
     52      -8.8493      2.00000
     53      -8.8438      2.00000
     54      -8.8356      2.00000
     55      -8.8211      2.00000
     56      -8.8178      2.00000
     57      -8.8074      2.00000
     58      -8.7904      2.00000
     59      -8.7841      2.00000
     60      -8.7795      2.00000
     61      -8.7667      2.00000
     62      -8.7630      2.00000
     63      -8.7579      2.00000
     64      -8.7547      2.00000
     65      -8.7464      2.00000
     66      -8.7321      2.00000
     67      -8.7243      2.00000
     68      -8.7208      2.00000
     69      -8.6966      2.00000
     70      -8.6696      2.00000
     71      -8.6330      2.00000
     72      -8.6079      2.00000
     73      -8.4308      2.00000
     74      -8.3497      2.00000
     75      -8.3099      2.00000
     76      -8.2865      2.00000
     77      -8.2683      2.00000
     78      -8.2528      2.00000
     79      -8.2320      2.00000
     80      -8.1943      2.00000
     81      -8.1405      2.00000
     82      -8.1211      2.00000
     83      -8.0562      2.00000
     84      -8.0263      2.00000
     85      -7.9487      2.00000
     86      -7.9324      2.00000
     87      -7.8781      2.00000
     88      -7.8503      2.00000
     89      -7.8330      2.00000
     90      -7.8237      2.00000
     91      -7.8011      2.00000
     92      -7.7599      2.00000
     93      -7.7400      2.00000
     94      -7.6934      2.00000
     95      -7.6725      2.00000
     96      -7.6195      2.00000
     97      -7.5807      2.00000
     98      -7.5485      2.00000
     99      -7.5059      2.00000
    100      -7.4583      2.00000
    101      -7.4186      2.00000
    102      -7.3783      2.00000
    103      -7.3376      2.00000
    104      -7.3056      2.00000
    105      -7.2873      2.00000
    106      -7.2507      2.00000
    107      -7.2343      2.00000
    108      -7.1823      2.00000
    109      -7.1814      2.00000
    110      -7.1461      2.00000
    111      -7.1336      2.00000
    112      -7.1212      2.00000
    113      -7.1191      2.00000
    114      -7.0913      2.00000
    115      -7.0528      2.00000
    116      -7.0447      2.00000
    117      -7.0394      2.00000
    118      -7.0315      2.00000
    119      -7.0260      2.00000
    120      -7.0160      2.00000
    121       0.0966      0.00000
    122       0.1534      0.00000
    123       0.2025      0.00000
    124       0.2358      0.00000
    125       0.2733      0.00000
    126       0.2782      0.00000
    127       0.3484      0.00000
    128       0.3492      0.00000
    129       0.3965      0.00000
    130       0.4005      0.00000
    131       0.4596      0.00000
    132       0.4794      0.00000
    133       0.5601      0.00000
    134       0.5967      0.00000
    135       0.6430      0.00000
    136       0.6996      0.00000
    137       0.7121      0.00000
    138       0.7760      0.00000
    139       0.7998      0.00000
    140       0.8337      0.00000
    141       0.8614      0.00000
    142       0.9101      0.00000
    143       0.9344      0.00000
    144       0.9598      0.00000
    145       1.0329      0.00000
    146       1.0585      0.00000
    147       1.1389      0.00000
    148       1.1717      0.00000
    149       1.2101      0.00000
    150       1.2954      0.00000
    151       1.3393      0.00000
    152       1.3879      0.00000
    153       1.4098      0.00000
    154       1.4337      0.00000
    155       1.4674      0.00000
    156       1.5204      0.00000
    157       1.5251      0.00000
    158       1.5427      0.00000
    159       1.6073      0.00000
    160       1.6580      0.00000

 k-point     3 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.7640      2.00000
      2     -21.7473      2.00000
      3     -21.7364      2.00000
      4     -21.7248      2.00000
      5     -21.7208      2.00000
      6     -21.7012      2.00000
      7     -21.6968      2.00000
      8     -21.6778      2.00000
      9     -21.6688      2.00000
     10     -21.6549      2.00000
     11     -21.6451      2.00000
     12     -21.6353      2.00000
     13     -21.6325      2.00000
     14     -21.6311      2.00000
     15     -21.6207      2.00000
     16     -21.6091      2.00000
     17     -21.6047      2.00000
     18     -21.5897      2.00000
     19     -21.5857      2.00000
     20     -21.5727      2.00000
     21     -21.5697      2.00000
     22     -21.5647      2.00000
     23     -21.5561      2.00000
     24     -21.5494      2.00000
     25     -12.7985      2.00000
     26     -12.7935      2.00000
     27     -12.7892      2.00000
     28     -12.7881      2.00000
     29     -12.7836      2.00000
     30     -12.7822      2.00000
     31     -12.7781      2.00000
     32     -12.7729      2.00000
     33     -12.7712      2.00000
     34     -12.7630      2.00000
     35     -12.7596      2.00000
     36     -12.7508      2.00000
     37     -12.7476      2.00000
     38     -12.7410      2.00000
     39     -12.7354      2.00000
     40     -12.7335      2.00000
     41     -12.7314      2.00000
     42     -12.7279      2.00000
     43     -12.7233      2.00000
     44     -12.7186      2.00000
     45     -12.7166      2.00000
     46     -12.7106      2.00000
     47     -12.7084      2.00000
     48     -12.7072      2.00000
     49      -8.9233      2.00000
     50      -8.8977      2.00000
     51      -8.8847      2.00000
     52      -8.8602      2.00000
     53      -8.8473      2.00000
     54      -8.8427      2.00000
     55      -8.8325      2.00000
     56      -8.8219      2.00000
     57      -8.8015      2.00000
     58      -8.7890      2.00000
     59      -8.7611      2.00000
     60      -8.7583      2.00000
     61      -8.7515      2.00000
     62      -8.7498      2.00000
     63      -8.7265      2.00000
     64      -8.7179      2.00000
     65      -8.7170      2.00000
     66      -8.7088      2.00000
     67      -8.6978      2.00000
     68      -8.6887      2.00000
     69      -8.6852      2.00000
     70      -8.6671      2.00000
     71      -8.6578      2.00000
     72      -8.6378      2.00000
     73      -8.5016      2.00000
     74      -8.4621      2.00000
     75      -8.4469      2.00000
     76      -8.3673      2.00000
     77      -8.2975      2.00000
     78      -8.2678      2.00000
     79      -8.2038      2.00000
     80      -8.1837      2.00000
     81      -8.1640      2.00000
     82      -8.0993      2.00000
     83      -8.0739      2.00000
     84      -8.0604      2.00000
     85      -7.9838      2.00000
     86      -7.8929      2.00000
     87      -7.8546      2.00000
     88      -7.8320      2.00000
     89      -7.8069      2.00000
     90      -7.7583      2.00000
     91      -7.6932      2.00000
     92      -7.6872      2.00000
     93      -7.6517      2.00000
     94      -7.6244      2.00000
     95      -7.6041      2.00000
     96      -7.5655      2.00000
     97      -7.5471      2.00000
     98      -7.5024      2.00000
     99      -7.4761      2.00000
    100      -7.4520      2.00000
    101      -7.4373      2.00000
    102      -7.4022      2.00000
    103      -7.3761      2.00000
    104      -7.3406      2.00000
    105      -7.3074      2.00000
    106      -7.2805      2.00000
    107      -7.2618      2.00000
    108      -7.2466      2.00000
    109      -7.2220      2.00000
    110      -7.1727      2.00000
    111      -7.1418      2.00000
    112      -7.1272      2.00000
    113      -7.1216      2.00000
    114      -7.0999      2.00000
    115      -7.0632      2.00000
    116      -7.0523      2.00000
    117      -7.0470      2.00000
    118      -7.0399      2.00000
    119      -7.0331      2.00000
    120      -7.0164      2.00000
    121       0.0332      0.00000
    122       0.0532      0.00000
    123       0.0906      0.00000
    124       0.1776      0.00000
    125       0.1966      0.00000
    126       0.2879      0.00000
    127       0.3676      0.00000
    128       0.3954      0.00000
    129       0.4041      0.00000
    130       0.4113      0.00000
    131       0.4781      0.00000
    132       0.4939      0.00000
    133       0.5560      0.00000
    134       0.6338      0.00000
    135       0.6882      0.00000
    136       0.7112      0.00000
    137       0.7510      0.00000
    138       0.8252      0.00000
    139       0.8570      0.00000
    140       0.9102      0.00000
    141       0.9357      0.00000
    142       0.9776      0.00000
    143       1.0235      0.00000
    144       1.0496      0.00000
    145       1.0956      0.00000
    146       1.1471      0.00000
    147       1.1611      0.00000
    148       1.2058      0.00000
    149       1.2208      0.00000
    150       1.2739      0.00000
    151       1.3134      0.00000
    152       1.3688      0.00000
    153       1.4037      0.00000
    154       1.4324      0.00000
    155       1.4827      0.00000
    156       1.5084      0.00000
    157       1.5359      0.00000
    158       1.5913      0.00000
    159       1.6063      0.00000
    160       1.6478      0.00000

 k-point     4 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -21.7478      2.00000
      2     -21.7322      2.00000
      3     -21.7110      2.00000
      4     -21.6862      2.00000
      5     -21.6606      2.00000
      6     -21.6481      2.00000
      7     -21.6478      2.00000
      8     -21.6386      2.00000
      9     -21.6377      2.00000
     10     -21.6345      2.00000
     11     -21.6246      2.00000
     12     -21.6227      2.00000
     13     -21.6153      2.00000
     14     -21.6099      2.00000
     15     -21.6072      2.00000
     16     -21.6009      2.00000
     17     -21.5953      2.00000
     18     -21.5952      2.00000
     19     -21.5930      2.00000
     20     -21.5878      2.00000
     21     -21.5743      2.00000
     22     -21.5588      2.00000
     23     -21.5466      2.00000
     24     -21.5416      2.00000
     25     -13.0453      2.00000
     26     -13.0437      2.00000
     27     -13.0411      2.00000
     28     -13.0375      2.00000
     29     -13.0308      2.00000
     30     -13.0275      2.00000
     31     -13.0271      2.00000
     32     -13.0239      2.00000
     33     -13.0226      2.00000
     34     -13.0219      2.00000
     35     -13.0162      2.00000
     36     -13.0148      2.00000
     37     -13.0072      2.00000
     38     -13.0064      2.00000
     39     -12.9999      2.00000
     40     -12.9987      2.00000
     41     -12.9978      2.00000
     42     -12.9976      2.00000
     43     -12.9960      2.00000
     44     -12.9949      2.00000
     45     -12.9911      2.00000
     46     -12.9902      2.00000
     47     -12.9871      2.00000
     48     -12.9863      2.00000
     49      -8.4605      2.00000
     50      -8.4604      2.00000
     51      -8.4352      2.00000
     52      -8.4349      2.00000
     53      -8.4112      2.00000
     54      -8.4107      2.00000
     55      -8.4088      2.00000
     56      -8.4084      2.00000
     57      -8.4054      2.00000
     58      -8.4050      2.00000
     59      -8.3886      2.00000
     60      -8.3875      2.00000
     61      -8.3848      2.00000
     62      -8.3815      2.00000
     63      -8.3650      2.00000
     64      -8.3616      2.00000
     65      -8.3579      2.00000
     66      -8.3525      2.00000
     67      -8.3255      2.00000
     68      -8.3101      2.00000
     69      -8.2999      2.00000
     70      -8.2740      2.00000
     71      -8.2277      2.00000
     72      -8.2053      2.00000
     73      -8.1954      2.00000
     74      -8.1805      2.00000
     75      -8.1051      2.00000
     76      -8.0576      2.00000
     77      -8.0437      2.00000
     78      -8.0275      2.00000
     79      -7.9840      2.00000
     80      -7.9760      2.00000
     81      -7.9690      2.00000
     82      -7.9534      2.00000
     83      -7.9302      2.00000
     84      -7.9051      2.00000
     85      -7.8783      2.00000
     86      -7.8705      2.00000
     87      -7.8517      2.00000
     88      -7.7973      2.00000
     89      -7.7521      2.00000
     90      -7.7291      2.00000
     91      -7.7098      2.00000
     92      -7.7053      2.00000
     93      -7.6804      2.00000
     94      -7.6444      2.00000
     95      -7.6138      2.00000
     96      -7.5482      2.00000
     97      -7.5426      2.00000
     98      -7.4925      2.00000
     99      -7.4796      2.00000
    100      -7.4448      2.00000
    101      -7.3992      2.00000
    102      -7.3872      2.00000
    103      -7.3301      2.00000
    104      -7.3159      2.00000
    105      -7.3108      2.00000
    106      -7.2743      2.00000
    107      -7.2541      2.00000
    108      -7.2086      2.00000
    109      -7.2060      2.00000
    110      -7.1993      2.00000
    111      -7.1848      2.00000
    112      -7.1673      2.00000
    113      -7.1397      2.00000
    114      -7.1389      2.00000
    115      -7.1362      2.00000
    116      -7.1284      2.00000
    117      -7.1207      2.00000
    118      -7.1085      2.00000
    119      -7.1014      2.00000
    120      -7.0985      2.00000
    121       0.0091      0.00000
    122       0.0111      0.00000
    123       0.0627      0.00000
    124       0.0724      0.00000
    125       0.1403      0.00000
    126       0.1427      0.00000
    127       0.1472      0.00000
    128       0.1599      0.00000
    129       0.1641      0.00000
    130       0.1648      0.00000
    131       0.1794      0.00000
    132       0.1848      0.00000
    133       0.1904      0.00000
    134       0.1917      0.00000
    135       0.1962      0.00000
    136       0.2059      0.00000
    137       0.2192      0.00000
    138       0.2725      0.00000
    139       0.3337      0.00000
    140       0.4626      0.00000
    141       0.5765      0.00000
    142       0.5935      0.00000
    143       0.6535      0.00000
    144       0.6723      0.00000
    145       0.6759      0.00000
    146       0.7257      0.00000
    147       0.7386      0.00000
    148       0.7814      0.00000
    149       0.7845      0.00000
    150       0.8261      0.00000
    151       0.8854      0.00000
    152       0.9578      0.00000
    153       0.9605      0.00000
    154       0.9852      0.00000
    155       0.9857      0.00000
    156       1.0811      0.00000
    157       1.1500      0.00000
    158       1.1534      0.00000
    159       1.1748      0.00000
    160       1.2283      0.00000

 k-point     5 :       0.2000   -0.0000    0.2000
  band No.  band energies     occupation 
      1     -21.7422      2.00000
      2     -21.7269      2.00000
      3     -21.7061      2.00000
      4     -21.6821      2.00000
      5     -21.6750      2.00000
      6     -21.6628      2.00000
      7     -21.6575      2.00000
      8     -21.6467      2.00000
      9     -21.6350      2.00000
     10     -21.6290      2.00000
     11     -21.6264      2.00000
     12     -21.6171      2.00000
     13     -21.6147      2.00000
     14     -21.6137      2.00000
     15     -21.6068      2.00000
     16     -21.6040      2.00000
     17     -21.5949      2.00000
     18     -21.5908      2.00000
     19     -21.5808      2.00000
     20     -21.5785      2.00000
     21     -21.5740      2.00000
     22     -21.5605      2.00000
     23     -21.5486      2.00000
     24     -21.5438      2.00000
     25     -13.0510      2.00000
     26     -13.0454      2.00000
     27     -13.0414      2.00000
     28     -13.0404      2.00000
     29     -13.0366      2.00000
     30     -13.0347      2.00000
     31     -13.0296      2.00000
     32     -13.0278      2.00000
     33     -13.0221      2.00000
     34     -13.0208      2.00000
     35     -13.0166      2.00000
     36     -13.0149      2.00000
     37     -13.0103      2.00000
     38     -13.0099      2.00000
     39     -13.0037      2.00000
     40     -13.0029      2.00000
     41     -12.9972      2.00000
     42     -12.9954      2.00000
     43     -12.9933      2.00000
     44     -12.9898      2.00000
     45     -12.9828      2.00000
     46     -12.9825      2.00000
     47     -12.9790      2.00000
     48     -12.9756      2.00000
     49      -8.4932      2.00000
     50      -8.4576      2.00000
     51      -8.4423      2.00000
     52      -8.4175      2.00000
     53      -8.4125      2.00000
     54      -8.4062      2.00000
     55      -8.4027      2.00000
     56      -8.4020      2.00000
     57      -8.3977      2.00000
     58      -8.3959      2.00000
     59      -8.3931      2.00000
     60      -8.3925      2.00000
     61      -8.3795      2.00000
     62      -8.3696      2.00000
     63      -8.3640      2.00000
     64      -8.3526      2.00000
     65      -8.3491      2.00000
     66      -8.3416      2.00000
     67      -8.3341      2.00000
     68      -8.3205      2.00000
     69      -8.2859      2.00000
     70      -8.2701      2.00000
     71      -8.2388      2.00000
     72      -8.2156      2.00000
     73      -8.2015      2.00000
     74      -8.1533      2.00000
     75      -8.1341      2.00000
     76      -8.1198      2.00000
     77      -8.0965      2.00000
     78      -8.0838      2.00000
     79      -8.0711      2.00000
     80      -8.0299      2.00000
     81      -7.9963      2.00000
     82      -7.9700      2.00000
     83      -7.9113      2.00000
     84      -7.8901      2.00000
     85      -7.8326      2.00000
     86      -7.8045      2.00000
     87      -7.7586      2.00000
     88      -7.7482      2.00000
     89      -7.7281      2.00000
     90      -7.7169      2.00000
     91      -7.7068      2.00000
     92      -7.6662      2.00000
     93      -7.6507      2.00000
     94      -7.6210      2.00000
     95      -7.5963      2.00000
     96      -7.5571      2.00000
     97      -7.5286      2.00000
     98      -7.4976      2.00000
     99      -7.4672      2.00000
    100      -7.4339      2.00000
    101      -7.4017      2.00000
    102      -7.3764      2.00000
    103      -7.3283      2.00000
    104      -7.3173      2.00000
    105      -7.3072      2.00000
    106      -7.2766      2.00000
    107      -7.2622      2.00000
    108      -7.2216      2.00000
    109      -7.2065      2.00000
    110      -7.2033      2.00000
    111      -7.1891      2.00000
    112      -7.1832      2.00000
    113      -7.1636      2.00000
    114      -7.1483      2.00000
    115      -7.1447      2.00000
    116      -7.1338      2.00000
    117      -7.1294      2.00000
    118      -7.1183      2.00000
    119      -7.1134      2.00000
    120      -7.1096      2.00000
    121      -0.0638      0.00000
    122      -0.0248      0.00000
    123       0.0080      0.00000
    124       0.0102      0.00000
    125       0.0587      0.00000
    126       0.1059      0.00000
    127       0.1149      0.00000
    128       0.1283      0.00000
    129       0.1405      0.00000
    130       0.1717      0.00000
    131       0.1859      0.00000
    132       0.2006      0.00000
    133       0.2202      0.00000
    134       0.2525      0.00000
    135       0.2855      0.00000
    136       0.3101      0.00000
    137       0.3572      0.00000
    138       0.3967      0.00000
    139       0.4292      0.00000
    140       0.4494      0.00000
    141       0.5465      0.00000
    142       0.5568      0.00000
    143       0.5923      0.00000
    144       0.6114      0.00000
    145       0.6461      0.00000
    146       0.6963      0.00000
    147       0.7144      0.00000
    148       0.7456      0.00000
    149       0.8009      0.00000
    150       0.8833      0.00000
    151       0.9283      0.00000
    152       0.9461      0.00000
    153       0.9493      0.00000
    154       1.0121      0.00000
    155       1.0329      0.00000
    156       1.1050      0.00000
    157       1.1355      0.00000
    158       1.1770      0.00000
    159       1.1795      0.00000
    160       1.1982      0.00000

 k-point     6 :       0.4000   -0.0000    0.2000
  band No.  band energies     occupation 
      1     -21.7263      2.00000
      2     -21.7118      2.00000
      3     -21.7027      2.00000
      4     -21.6925      2.00000
      5     -21.6892      2.00000
      6     -21.6722      2.00000
      7     -21.6693      2.00000
      8     -21.6523      2.00000
      9     -21.6457      2.00000
     10     -21.6332      2.00000
     11     -21.6251      2.00000
     12     -21.6170      2.00000
     13     -21.6148      2.00000
     14     -21.6141      2.00000
     15     -21.6049      2.00000
     16     -21.5969      2.00000
     17     -21.5923      2.00000
     18     -21.5806      2.00000
     19     -21.5779      2.00000
     20     -21.5671      2.00000
     21     -21.5655      2.00000
     22     -21.5614      2.00000
     23     -21.5546      2.00000
     24     -21.5504      2.00000
     25     -13.0550      2.00000
     26     -13.0518      2.00000
     27     -13.0484      2.00000
     28     -13.0445      2.00000
     29     -13.0416      2.00000
     30     -13.0374      2.00000
     31     -13.0332      2.00000
     32     -13.0311      2.00000
     33     -13.0265      2.00000
     34     -13.0227      2.00000
     35     -13.0202      2.00000
     36     -13.0151      2.00000
     37     -13.0126      2.00000
     38     -13.0088      2.00000
     39     -13.0038      2.00000
     40     -13.0025      2.00000
     41     -12.9985      2.00000
     42     -12.9913      2.00000
     43     -12.9893      2.00000
     44     -12.9820      2.00000
     45     -12.9762      2.00000
     46     -12.9727      2.00000
     47     -12.9680      2.00000
     48     -12.9675      2.00000
     49      -8.4968      2.00000
     50      -8.4762      2.00000
     51      -8.4567      2.00000
     52      -8.4337      2.00000
     53      -8.4074      2.00000
     54      -8.4051      2.00000
     55      -8.3987      2.00000
     56      -8.3918      2.00000
     57      -8.3914      2.00000
     58      -8.3899      2.00000
     59      -8.3842      2.00000
     60      -8.3812      2.00000
     61      -8.3673      2.00000
     62      -8.3644      2.00000
     63      -8.3580      2.00000
     64      -8.3380      2.00000
     65      -8.3351      2.00000
     66      -8.3208      2.00000
     67      -8.3056      2.00000
     68      -8.2968      2.00000
     69      -8.2870      2.00000
     70      -8.2746      2.00000
     71      -8.2614      2.00000
     72      -8.2455      2.00000
     73      -8.2343      2.00000
     74      -8.2246      2.00000
     75      -8.2018      2.00000
     76      -8.1810      2.00000
     77      -8.1228      2.00000
     78      -8.0883      2.00000
     79      -8.0651      2.00000
     80      -8.0501      2.00000
     81      -8.0250      2.00000
     82      -7.9577      2.00000
     83      -7.9393      2.00000
     84      -7.9205      2.00000
     85      -7.8593      2.00000
     86      -7.7759      2.00000
     87      -7.7526      2.00000
     88      -7.7312      2.00000
     89      -7.7088      2.00000
     90      -7.6692      2.00000
     91      -7.6155      2.00000
     92      -7.6060      2.00000
     93      -7.5800      2.00000
     94      -7.5613      2.00000
     95      -7.5335      2.00000
     96      -7.5095      2.00000
     97      -7.4900      2.00000
     98      -7.4528      2.00000
     99      -7.4405      2.00000
    100      -7.4184      2.00000
    101      -7.4155      2.00000
    102      -7.3780      2.00000
    103      -7.3584      2.00000
    104      -7.3268      2.00000
    105      -7.3037      2.00000
    106      -7.2952      2.00000
    107      -7.2818      2.00000
    108      -7.2665      2.00000
    109      -7.2451      2.00000
    110      -7.2196      2.00000
    111      -7.2031      2.00000
    112      -7.1889      2.00000
    113      -7.1853      2.00000
    114      -7.1713      2.00000
    115      -7.1543      2.00000
    116      -7.1493      2.00000
    117      -7.1386      2.00000
    118      -7.1311      2.00000
    119      -7.1264      2.00000
    120      -7.1217      2.00000
    121      -0.1097      0.00000
    122      -0.1030      0.00000
    123      -0.0697      0.00000
    124      -0.0248      0.00000
    125      -0.0083      0.00000
    126       0.0661      0.00000
    127       0.1083      0.00000
    128       0.1507      0.00000
    129       0.1939      0.00000
    130       0.1995      0.00000
    131       0.2161      0.00000
    132       0.2331      0.00000
    133       0.2615      0.00000
    134       0.2836      0.00000
    135       0.2965      0.00000
    136       0.3512      0.00000
    137       0.3839      0.00000
    138       0.4330      0.00000
    139       0.4648      0.00000
    140       0.4964      0.00000
    141       0.5195      0.00000
    142       0.5643      0.00000
    143       0.6172      0.00000
    144       0.6323      0.00000
    145       0.6925      0.00000
    146       0.7003      0.00000
    147       0.7347      0.00000
    148       0.7794      0.00000
    149       0.7930      0.00000
    150       0.8469      0.00000
    151       0.8962      0.00000
    152       0.9183      0.00000
    153       0.9644      0.00000
    154       1.0305      0.00000
    155       1.0533      0.00000
    156       1.1154      0.00000
    157       1.1323      0.00000
    158       1.1424      0.00000
    159       1.1715      0.00000
    160       1.2236      0.00000

 k-point     7 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -21.6557      2.00000
      2     -21.6466      2.00000
      3     -21.6352      2.00000
      4     -21.6224      2.00000
      5     -21.6096      2.00000
      6     -21.6027      2.00000
      7     -21.6024      2.00000
      8     -21.5984      2.00000
      9     -21.5976      2.00000
     10     -21.5973      2.00000
     11     -21.5921      2.00000
     12     -21.5916      2.00000
     13     -21.5891      2.00000
     14     -21.5864      2.00000
     15     -21.5861      2.00000
     16     -21.5832      2.00000
     17     -21.5813      2.00000
     18     -21.5803      2.00000
     19     -21.5791      2.00000
     20     -21.5780      2.00000
     21     -21.5721      2.00000
     22     -21.5715      2.00000
     23     -21.5665      2.00000
     24     -21.5660      2.00000
     25     -13.3905      2.00000
     26     -13.3899      2.00000
     27     -13.3889      2.00000
     28     -13.3886      2.00000
     29     -13.3867      2.00000
     30     -13.3854      2.00000
     31     -13.3843      2.00000
     32     -13.3838      2.00000
     33     -13.3788      2.00000
     34     -13.3785      2.00000
     35     -13.3701      2.00000
     36     -13.3700      2.00000
     37     -13.3600      2.00000
     38     -13.3600      2.00000
     39     -13.3516      2.00000
     40     -13.3516      2.00000
     41     -13.3501      2.00000
     42     -13.3501      2.00000
     43     -13.3461      2.00000
     44     -13.3459      2.00000
     45     -13.3459      2.00000
     46     -13.3454      2.00000
     47     -13.3432      2.00000
     48     -13.3429      2.00000
     49      -7.9043      2.00000
     50      -7.9039      2.00000
     51      -7.8871      2.00000
     52      -7.8855      2.00000
     53      -7.8817      2.00000
     54      -7.8816      2.00000
     55      -7.8726      2.00000
     56      -7.8723      2.00000
     57      -7.8714      2.00000
     58      -7.8702      2.00000
     59      -7.8637      2.00000
     60      -7.8634      2.00000
     61      -7.8577      2.00000
     62      -7.8527      2.00000
     63      -7.8344      2.00000
     64      -7.8327      2.00000
     65      -7.8098      2.00000
     66      -7.7927      2.00000
     67      -7.7540      2.00000
     68      -7.7409      2.00000
     69      -7.7277      2.00000
     70      -7.6980      2.00000
     71      -7.6692      2.00000
     72      -7.6665      2.00000
     73      -7.6619      2.00000
     74      -7.6417      2.00000
     75      -7.6233      2.00000
     76      -7.6136      2.00000
     77      -7.6025      2.00000
     78      -7.6002      2.00000
     79      -7.5982      2.00000
     80      -7.5969      2.00000
     81      -7.5869      2.00000
     82      -7.5797      2.00000
     83      -7.5587      2.00000
     84      -7.5559      2.00000
     85      -7.5381      2.00000
     86      -7.5144      2.00000
     87      -7.5140      2.00000
     88      -7.5089      2.00000
     89      -7.5078      2.00000
     90      -7.4879      2.00000
     91      -7.4866      2.00000
     92      -7.4762      2.00000
     93      -7.4667      2.00000
     94      -7.4515      2.00000
     95      -7.4492      2.00000
     96      -7.4373      2.00000
     97      -7.4315      2.00000
     98      -7.4115      2.00000
     99      -7.4109      2.00000
    100      -7.4043      2.00000
    101      -7.4031      2.00000
    102      -7.4027      2.00000
    103      -7.3896      2.00000
    104      -7.3838      2.00000
    105      -7.3832      2.00000
    106      -7.3721      2.00000
    107      -7.3684      2.00000
    108      -7.3654      2.00000
    109      -7.3634      2.00000
    110      -7.3518      2.00000
    111      -7.3491      2.00000
    112      -7.3420      2.00000
    113      -7.3394      2.00000
    114      -7.3378      2.00000
    115      -7.3335      2.00000
    116      -7.3260      2.00000
    117      -7.3169      2.00000
    118      -7.3009      2.00000
    119      -7.2761      2.00000
    120      -7.2620      2.00000
    121      -0.4407      0.00000
    122      -0.4352      0.00000
    123      -0.3741      0.00000
    124      -0.3640      0.00000
    125      -0.2750      0.00000
    126      -0.2692      0.00000
    127      -0.1862      0.00000
    128      -0.1516      0.00000
    129      -0.1030      0.00000
    130      -0.0732      0.00000
    131      -0.0526      0.00000
    132      -0.0501      0.00000
    133      -0.0412      0.00000
    134      -0.0391      0.00000
    135      -0.0294      0.00000
    136      -0.0169      0.00000
    137      -0.0083      0.00000
    138       0.0151      0.00000
    139       0.0779      0.00000
    140       0.0839      0.00000
    141       0.1236      0.00000
    142       0.1426      0.00000
    143       0.1695      0.00000
    144       0.2057      0.00000
    145       0.2079      0.00000
    146       0.2132      0.00000
    147       0.2151      0.00000
    148       0.2522      0.00000
    149       0.2673      0.00000
    150       0.2703      0.00000
    151       0.3093      0.00000
    152       0.3117      0.00000
    153       0.3369      0.00000
    154       0.3668      0.00000
    155       0.3825      0.00000
    156       0.3933      0.00000
    157       0.4119      0.00000
    158       0.4537      0.00000
    159       0.4551      0.00000
    160       0.4644      0.00000

 k-point     8 :       0.2000   -0.0000    0.4000
  band No.  band energies     occupation 
      1     -21.6526      2.00000
      2     -21.6438      2.00000
      3     -21.6326      2.00000
      4     -21.6203      2.00000
      5     -21.6163      2.00000
      6     -21.6103      2.00000
      7     -21.6079      2.00000
      8     -21.6029      2.00000
      9     -21.5973      2.00000
     10     -21.5950      2.00000
     11     -21.5918      2.00000
     12     -21.5892      2.00000
     13     -21.5881      2.00000
     14     -21.5869      2.00000
     15     -21.5839      2.00000
     16     -21.5826      2.00000
     17     -21.5816      2.00000
     18     -21.5795      2.00000
     19     -21.5789      2.00000
     20     -21.5772      2.00000
     21     -21.5717      2.00000
     22     -21.5714      2.00000
     23     -21.5650      2.00000
     24     -21.5644      2.00000
     25     -13.4024      2.00000
     26     -13.4013      2.00000
     27     -13.3951      2.00000
     28     -13.3938      2.00000
     29     -13.3879      2.00000
     30     -13.3864      2.00000
     31     -13.3823      2.00000
     32     -13.3809      2.00000
     33     -13.3773      2.00000
     34     -13.3767      2.00000
     35     -13.3700      2.00000
     36     -13.3699      2.00000
     37     -13.3622      2.00000
     38     -13.3617      2.00000
     39     -13.3571      2.00000
     40     -13.3565      2.00000
     41     -13.3528      2.00000
     42     -13.3524      2.00000
     43     -13.3448      2.00000
     44     -13.3445      2.00000
     45     -13.3354      2.00000
     46     -13.3353      2.00000
     47     -13.3301      2.00000
     48     -13.3297      2.00000
     49      -7.9497      2.00000
     50      -7.9385      2.00000
     51      -7.9176      2.00000
     52      -7.9120      2.00000
     53      -7.8925      2.00000
     54      -7.8834      2.00000
     55      -7.8723      2.00000
     56      -7.8700      2.00000
     57      -7.8680      2.00000
     58      -7.8602      2.00000
     59      -7.8488      2.00000
     60      -7.8404      2.00000
     61      -7.8338      2.00000
     62      -7.8245      2.00000
     63      -7.8114      2.00000
     64      -7.8007      2.00000
     65      -7.7963      2.00000
     66      -7.7873      2.00000
     67      -7.7578      2.00000
     68      -7.7441      2.00000
     69      -7.7263      2.00000
     70      -7.6985      2.00000
     71      -7.6917      2.00000
     72      -7.6864      2.00000
     73      -7.6761      2.00000
     74      -7.6551      2.00000
     75      -7.6478      2.00000
     76      -7.6367      2.00000
     77      -7.6280      2.00000
     78      -7.6132      2.00000
     79      -7.5975      2.00000
     80      -7.5913      2.00000
     81      -7.5738      2.00000
     82      -7.5665      2.00000
     83      -7.5547      2.00000
     84      -7.5421      2.00000
     85      -7.5351      2.00000
     86      -7.5032      2.00000
     87      -7.4960      2.00000
     88      -7.4935      2.00000
     89      -7.4871      2.00000
     90      -7.4806      2.00000
     91      -7.4730      2.00000
     92      -7.4606      2.00000
     93      -7.4548      2.00000
     94      -7.4478      2.00000
     95      -7.4403      2.00000
     96      -7.4315      2.00000
     97      -7.4265      2.00000
     98      -7.4181      2.00000
     99      -7.4137      2.00000
    100      -7.4124      2.00000
    101      -7.4042      2.00000
    102      -7.4013      2.00000
    103      -7.3929      2.00000
    104      -7.3913      2.00000
    105      -7.3857      2.00000
    106      -7.3828      2.00000
    107      -7.3788      2.00000
    108      -7.3759      2.00000
    109      -7.3714      2.00000
    110      -7.3625      2.00000
    111      -7.3571      2.00000
    112      -7.3537      2.00000
    113      -7.3420      2.00000
    114      -7.3276      2.00000
    115      -7.3182      2.00000
    116      -7.3139      2.00000
    117      -7.3039      2.00000
    118      -7.2930      2.00000
    119      -7.2819      2.00000
    120      -7.2699      2.00000
    121      -0.4122      0.00000
    122      -0.3736      0.00000
    123      -0.3499      0.00000
    124      -0.3093      0.00000
    125      -0.2601      0.00000
    126      -0.2259      0.00000
    127      -0.1670      0.00000
    128      -0.1467      0.00000
    129      -0.1409      0.00000
    130      -0.1006      0.00000
    131      -0.0947      0.00000
    132      -0.0893      0.00000
    133      -0.0724      0.00000
    134      -0.0545      0.00000
    135      -0.0334      0.00000
    136      -0.0124      0.00000
    137       0.0060      0.00000
    138       0.0424      0.00000
    139       0.0711      0.00000
    140       0.0819      0.00000
    141       0.0960      0.00000
    142       0.1202      0.00000
    143       0.1442      0.00000
    144       0.1624      0.00000
    145       0.1698      0.00000
    146       0.1731      0.00000
    147       0.2304      0.00000
    148       0.2385      0.00000
    149       0.2507      0.00000
    150       0.3012      0.00000
    151       0.3241      0.00000
    152       0.3415      0.00000
    153       0.3449      0.00000
    154       0.3639      0.00000
    155       0.4118      0.00000
    156       0.4149      0.00000
    157       0.4379      0.00000
    158       0.4406      0.00000
    159       0.4626      0.00000
    160       0.4752      0.00000

 k-point     9 :       0.4000   -0.0000    0.4000
  band No.  band energies     occupation 
      1     -21.6438      2.00000
      2     -21.6356      2.00000
      3     -21.6310      2.00000
      4     -21.6256      2.00000
      5     -21.6237      2.00000
      6     -21.6155      2.00000
      7     -21.6137      2.00000
      8     -21.6057      2.00000
      9     -21.6028      2.00000
     10     -21.5961      2.00000
     11     -21.5933      2.00000
     12     -21.5881      2.00000
     13     -21.5860      2.00000
     14     -21.5856      2.00000
     15     -21.5835      2.00000
     16     -21.5825      2.00000
     17     -21.5800      2.00000
     18     -21.5789      2.00000
     19     -21.5765      2.00000
     20     -21.5762      2.00000
     21     -21.5709      2.00000
     22     -21.5708      2.00000
     23     -21.5630      2.00000
     24     -21.5624      2.00000
     25     -13.4109      2.00000
     26     -13.4105      2.00000
     27     -13.4024      2.00000
     28     -13.4018      2.00000
     29     -13.3930      2.00000
     30     -13.3922      2.00000
     31     -13.3838      2.00000
     32     -13.3829      2.00000
     33     -13.3763      2.00000
     34     -13.3756      2.00000
     35     -13.3703      2.00000
     36     -13.3701      2.00000
     37     -13.3649      2.00000
     38     -13.3647      2.00000
     39     -13.3587      2.00000
     40     -13.3582      2.00000
     41     -13.3498      2.00000
     42     -13.3492      2.00000
     43     -13.3384      2.00000
     44     -13.3378      2.00000
     45     -13.3267      2.00000
     46     -13.3264      2.00000
     47     -13.3198      2.00000
     48     -13.3197      2.00000
     49      -7.9809      2.00000
     50      -7.9762      2.00000
     51      -7.9497      2.00000
     52      -7.9287      2.00000
     53      -7.9067      2.00000
     54      -7.8842      2.00000
     55      -7.8761      2.00000
     56      -7.8703      2.00000
     57      -7.8604      2.00000
     58      -7.8548      2.00000
     59      -7.8426      2.00000
     60      -7.8191      2.00000
     61      -7.8153      2.00000
     62      -7.8104      2.00000
     63      -7.7950      2.00000
     64      -7.7757      2.00000
     65      -7.7654      2.00000
     66      -7.7613      2.00000
     67      -7.7426      2.00000
     68      -7.7337      2.00000
     69      -7.7291      2.00000
     70      -7.7200      2.00000
     71      -7.7098      2.00000
     72      -7.7039      2.00000
     73      -7.6787      2.00000
     74      -7.6773      2.00000
     75      -7.6620      2.00000
     76      -7.6538      2.00000
     77      -7.6417      2.00000
     78      -7.6324      2.00000
     79      -7.6071      2.00000
     80      -7.6027      2.00000
     81      -7.5764      2.00000
     82      -7.5675      2.00000
     83      -7.5575      2.00000
     84      -7.5467      2.00000
     85      -7.5228      2.00000
     86      -7.5123      2.00000
     87      -7.4842      2.00000
     88      -7.4766      2.00000
     89      -7.4684      2.00000
     90      -7.4676      2.00000
     91      -7.4587      2.00000
     92      -7.4523      2.00000
     93      -7.4450      2.00000
     94      -7.4396      2.00000
     95      -7.4346      2.00000
     96      -7.4279      2.00000
     97      -7.4234      2.00000
     98      -7.4166      2.00000
     99      -7.4120      2.00000
    100      -7.4075      2.00000
    101      -7.4044      2.00000
    102      -7.3986      2.00000
    103      -7.3972      2.00000
    104      -7.3888      2.00000
    105      -7.3846      2.00000
    106      -7.3828      2.00000
    107      -7.3787      2.00000
    108      -7.3765      2.00000
    109      -7.3687      2.00000
    110      -7.3531      2.00000
    111      -7.3492      2.00000
    112      -7.3412      2.00000
    113      -7.3370      2.00000
    114      -7.3239      2.00000
    115      -7.3210      2.00000
    116      -7.3163      2.00000
    117      -7.3029      2.00000
    118      -7.2997      2.00000
    119      -7.2954      2.00000
    120      -7.2907      2.00000
    121      -0.2921      0.00000
    122      -0.2699      0.00000
    123      -0.2621      0.00000
    124      -0.2220      0.00000
    125      -0.2163      0.00000
    126      -0.1895      0.00000
    127      -0.1803      0.00000
    128      -0.1712      0.00000
    129      -0.1638      0.00000
    130      -0.1551      0.00000
    131      -0.1360      0.00000
    132      -0.1183      0.00000
    133      -0.1054      0.00000
    134      -0.0884      0.00000
    135      -0.0663      0.00000
    136      -0.0298      0.00000
    137      -0.0143      0.00000
    138       0.0037      0.00000
    139       0.0547      0.00000
    140       0.0756      0.00000
    141       0.0863      0.00000
    142       0.1131      0.00000
    143       0.1311      0.00000
    144       0.1529      0.00000
    145       0.1559      0.00000
    146       0.1683      0.00000
    147       0.1788      0.00000
    148       0.2234      0.00000
    149       0.2413      0.00000
    150       0.2774      0.00000
    151       0.3144      0.00000
    152       0.3423      0.00000
    153       0.3930      0.00000
    154       0.4031      0.00000
    155       0.4155      0.00000
    156       0.4256      0.00000
    157       0.4349      0.00000
    158       0.4493      0.00000
    159       0.4687      0.00000
    160       0.4830      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
 10.266  13.653  -0.000  -0.005   0.000   0.000   0.019  -0.000
 13.653  18.157  -0.000  -0.006   0.000   0.000   0.025  -0.000
 -0.000  -0.000  -4.372   0.000   0.000   8.551  -0.000  -0.000
 -0.005  -0.006   0.000  -4.402  -0.000  -0.000   8.598   0.000
  0.000   0.000   0.000  -0.000  -4.372  -0.000   0.000   8.551
  0.000   0.000   8.551  -0.000  -0.000 -18.864   0.000   0.000
  0.019   0.025  -0.000   8.598   0.000   0.000 -18.930  -0.000
 -0.000  -0.000  -0.000   0.000   8.551   0.000  -0.000 -18.864
 total augmentation occupancy for first ion, spin component:           1
  8.583  -3.838  -0.002  -1.187   0.002  -0.000  -0.224   0.000
 -3.838   1.840   0.002   0.762  -0.001  -0.000   0.136  -0.000
 -0.002   0.002   1.180  -0.000   0.001   0.073  -0.000   0.000
 -1.187   0.762  -0.000   2.362   0.001  -0.000   0.247   0.000
  0.002  -0.001   0.001   0.001   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      4.3206: real time      4.3547
    FORLOC:  cpu time      0.4144: real time      0.4163
    FORNL :  cpu time     21.4907: real time     21.6732
    STRESS:  cpu time    111.9577: real time    112.9242
    FORCOR:  cpu time      1.4425: real time      1.4493
    FORHAR:  cpu time      0.7108: real time      0.7148
    MIXING:  cpu time      0.0538: real time      0.0540
    OFIELD:  cpu time      0.0001: real time      0.0001

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -4.59565

 E6    (eV) :    -3.4301
 E8    (eV) :    -1.1655
 % E8        : 25.36
    FORVDW:  cpu time      0.3110: real time      0.3124

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    98.60096    98.60096    98.60096
  Ewald  276902.28146************284455.68708  -186.19814     0.00000     0.00000
  Hartree281076.89161************283396.54468  -134.62142    -0.00000     0.00000
  E(xc)    -940.17253  -940.08403  -904.55638    -0.26817    -0.00000     0.00000
  Local  ************562100.71906************   320.73118    -0.00000    -0.00000
  n-local  -334.53680  -334.48344  -463.07342     0.06282     0.00296     0.00150
  augment    14.34110    14.34659    12.80808    -0.02631     0.00000    -0.00000
  Kinetic  4201.35211  4200.63867  3467.63968     0.24249     0.01768     0.00081
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -5.81936    -5.31790    -5.13292    -0.01422     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total       0.08861     0.22546     0.01631    -0.09177     0.00000     0.00000
  in kB       0.05459     0.13889     0.01005    -0.05653     0.00000     0.00000
  external pressure =        0.07 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     2600.86
      direct lattice vectors                 reciprocal lattice vectors
     9.339316727  0.000000000  0.000000000     0.107074214  0.063368571  0.000000000
   -38.813921285 65.584090499  0.000000000     0.000000000  0.015247600  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
     9.339316727 76.208880139  4.246223031     0.124420510  0.015247600  0.235503409


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.238E+02 0.125E+04 -.136E+03   0.238E+02 -.125E+04 0.143E+03   0.235E-01 -.433E-01 -.672E+01   -.177E-03 -.674E-02 0.412E-03
   0.827E+01 -.966E+03 -.133E+03   -.827E+01 0.966E+03 0.140E+03   0.105E-03 0.401E-03 -.686E+01   0.207E-03 0.688E-02 0.222E-03
   0.238E+02 -.125E+04 -.136E+03   -.238E+02 0.125E+04 0.143E+03   -.235E-01 0.433E-01 -.672E+01   -.463E-03 0.103E-01 0.364E-03
   -.475E-01 -.571E+02 -.133E+03   0.464E-01 0.571E+02 0.140E+03   0.712E-04 -.134E-03 -.686E+01   0.119E-02 0.179E-02 0.574E-03
   0.475E-01 0.571E+02 -.133E+03   -.464E-01 -.571E+02 0.140E+03   -.712E-04 0.134E-03 -.686E+01   -.884E-03 0.322E-02 0.561E-03
   0.185E+00 0.400E+03 -.133E+03   -.183E+00 -.400E+03 0.140E+03   -.894E-04 0.206E-03 -.686E+01   -.637E-04 -.757E-02 0.601E-03
   -.185E+00 -.400E+03 -.133E+03   0.183E+00 0.400E+03 0.140E+03   0.894E-04 -.206E-03 -.686E+01   0.360E-02 -.411E-03 0.483E-03
   -.147E+00 0.285E+03 -.133E+03   0.145E+00 -.285E+03 0.140E+03   0.130E-03 -.224E-04 -.686E+01   0.372E-02 -.716E-02 0.507E-03
   -.115E+01 0.628E+03 -.133E+03   0.115E+01 -.628E+03 0.140E+03   0.757E-04 0.500E-04 -.686E+01   0.903E-03 -.691E-02 0.208E-03
   0.147E+00 -.285E+03 -.133E+03   -.145E+00 0.285E+03 0.140E+03   -.130E-03 0.224E-04 -.686E+01   -.195E-03 -.820E-03 0.625E-03
   0.134E-01 0.171E+03 -.133E+03   -.119E-01 -.171E+03 0.140E+03   -.201E-03 0.491E-03 -.686E+01   -.313E-02 0.418E-02 0.617E-03
   0.267E+00 0.513E+03 -.133E+03   -.269E+00 -.513E+03 0.140E+03   0.196E-03 -.292E-03 -.686E+01   -.246E-03 -.962E-02 0.451E-03
   0.115E+01 -.628E+03 -.133E+03   -.115E+01 0.628E+03 0.140E+03   -.757E-04 -.500E-04 -.686E+01   -.633E-03 0.119E-01 0.195E-03
   -.257E+02 -.119E+04 -.135E+03   0.257E+02 0.119E+04 0.141E+03   0.677E-02 0.321E-01 -.680E+01   -.449E-02 0.139E-01 0.467E-03
   -.827E+01 0.966E+03 -.133E+03   0.827E+01 -.966E+03 0.140E+03   -.105E-03 -.401E-03 -.686E+01   0.308E-02 -.150E-01 0.109E-03
   -.326E+01 -.853E+03 -.133E+03   0.326E+01 0.853E+03 0.140E+03   0.187E-03 -.117E-03 -.686E+01   -.136E-02 0.741E-02 0.344E-03
   -.267E+00 -.513E+03 -.133E+03   0.269E+00 0.513E+03 0.140E+03   -.196E-03 0.292E-03 -.686E+01   -.344E-02 0.121E-01 0.320E-03
   -.783E+00 -.744E+03 -.133E+03   0.782E+00 0.744E+03 0.140E+03   0.100E-03 0.273E-03 -.686E+01   0.955E-03 0.108E-01 0.449E-03
   0.162E+01 0.110E+04 -.135E+03   -.162E+01 -.110E+04 0.142E+03   -.602E-02 -.309E-01 -.679E+01   -.217E-03 -.126E-01 0.443E-03
   0.326E+01 0.853E+03 -.133E+03   -.326E+01 -.853E+03 0.140E+03   -.187E-03 0.117E-03 -.686E+01   -.224E-02 -.504E-02 0.214E-03
   -.134E-01 -.171E+03 -.133E+03   0.119E-01 0.171E+03 0.140E+03   0.201E-03 -.491E-03 -.686E+01   -.562E-03 -.173E-02 0.748E-03
   0.783E+00 0.744E+03 -.133E+03   -.782E+00 -.744E+03 0.140E+03   -.100E-03 -.273E-03 -.686E+01   -.627E-03 -.572E-02 0.436E-03
   -.162E+01 -.110E+04 -.135E+03   0.162E+01 0.110E+04 0.142E+03   0.602E-02 0.309E-01 -.679E+01   0.383E-02 0.496E-02 0.363E-03
   0.257E+02 0.119E+04 -.135E+03   -.257E+02 -.119E+04 0.141E+03   -.677E-02 -.321E-01 -.680E+01   0.153E-02 -.117E-01 0.552E-03
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   0.671E-01 0.128E+03 -.325E+02   -.673E-01 -.128E+03 0.385E+02   -.392E-04 0.208E-03 -.603E+01   -.185E-03 -.218E-02 0.742E-04
   0.816E+00 0.213E+03 -.325E+02   -.816E+00 -.213E+03 0.385E+02   -.875E-05 0.398E-05 -.603E+01   -.375E-03 -.146E-02 0.742E-04
   0.194E+00 0.186E+03 -.325E+02   -.194E+00 -.186E+03 0.385E+02   0.885E-05 0.952E-04 -.603E+01   -.184E-04 -.147E-02 0.332E-03
   0.593E+00 0.277E+03 -.328E+02   -.591E+00 -.277E+03 0.388E+02   -.268E-02 -.126E-01 -.603E+01   -.259E-03 -.273E-02 0.497E-03
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   -.232E+00 -.500E+03 0.141E+03   0.229E+00 0.500E+03 -.179E+03   -.210E-03 -.868E-03 0.372E+02   0.607E-02 -.278E-02 -.702E-03
   0.184E+00 -.357E+03 0.141E+03   -.181E+00 0.357E+03 -.179E+03   0.161E-03 -.558E-03 0.372E+02   0.504E-03 -.223E-02 -.492E-03
   -.333E+00 -.642E+03 0.141E+03   0.336E+00 0.642E+03 -.179E+03   0.147E-03 -.165E-02 0.372E+02   -.613E-02 0.187E-01 -.829E-03
   0.321E+02 0.148E+04 0.143E+03   -.321E+02 -.148E+04 -.180E+03   -.171E-01 0.520E-01 0.373E+02   0.288E-02 -.167E-01 -.210E-02
 -----------------------------------------------------------------------------------------------
   -.777E-07 0.701E-06 -.585E+03   -.497E-13 0.682E-12 0.256E-11   0.173E-16 -.139E-16 0.585E+03   0.114E-02 -.989E-02 -.148E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
    -11.83638     20.00000      0.06171         0.006359     -0.002626     -0.052930
    -23.94931     40.46727      0.06171         0.001131     -0.005719      0.001538
    -23.43142     43.53736      2.18482        -0.006359      0.002626     -0.052930
    -19.10414     32.28036      0.06171         0.000022     -0.000023      0.000184
    -16.16366     31.25700      2.18482        -0.000022      0.000023      0.000184
    -16.68155     28.18691      0.06171        -0.000016      0.000147     -0.000490
    -18.58625     35.35045      2.18482         0.000016     -0.000147     -0.000490
    -10.28271     29.21027      2.18482         0.000024      0.000063     -0.000242
    -10.80060     26.14018      0.06171        -0.000060      0.000637     -0.000683
    -15.64577     34.32709      0.06171        -0.000024     -0.000063     -0.000242
    -13.22319     30.23364      0.06171        -0.000007      0.000058     -0.000066
    -13.74108     27.16355      2.18482        -0.000006      0.000313     -0.000632
    -15.12788     37.39718      2.18482         0.000060     -0.000637     -0.000683
    -20.49094     42.51400      0.06171         0.003338      0.001322     -0.020850
    -11.31849     23.07009      2.18482        -0.001131      0.005719      0.001538
    -21.00883     39.44391      2.18482        -0.000349     -0.002667     -0.000661
    -21.52672     36.37382      0.06171         0.000006     -0.000313     -0.000632
    -18.06836     38.42055      0.06171        -0.000085     -0.001751     -0.001118
     -8.37802     22.04673      0.06171        -0.003777     -0.003445     -0.029969
    -14.25897     24.09345      0.06171         0.000349      0.002667     -0.000661
    -12.70530     33.30373      2.18482         0.000007     -0.000058     -0.000066
     -7.86013     25.11682      2.18482         0.000085      0.001751     -0.001118
    -17.55047     41.49064      2.18482         0.003777      0.003445     -0.029969
     -5.43754     21.02336      2.18482        -0.003338     -0.001322     -0.020850
    -18.58625     35.35045      3.27724         0.000016      0.000079      0.000597
    -18.06836     38.42055      1.15413        -0.000003     -0.000244      0.000366
    -15.12788     37.39718      3.27724         0.000026      0.000002      0.000332
    -12.70530     33.30373      3.27724        -0.000029      0.000045      0.000816
    -21.52672     36.37382      1.15413         0.000018      0.000017      0.000448
    -15.64577     34.32709      1.15413        -0.000008      0.000034      0.000716
    -17.55047     41.49064      3.27724         0.000479     -0.000162      0.019726
    -19.10414     32.28036      1.15413         0.000006      0.000030      0.000914
    -16.68155     28.18691      1.15413        -0.000016     -0.000079      0.000597
    -16.16366     31.25700      3.27724        -0.000006     -0.000030      0.000914
    -11.83638     20.00000      1.15413         0.001323      0.000954      0.038823
    -11.31849     23.07009      3.27724        -0.000102      0.001251      0.000268
    -21.00883     39.44391      3.27724        -0.000142     -0.000560      0.000488
    -23.94931     40.46727      1.15413         0.000102     -0.001251      0.000268
    -23.43142     43.53736      3.27724        -0.001323     -0.000954      0.038823
    -10.28271     29.21027      3.27724         0.000008     -0.000034      0.000716
    -10.80060     26.14018      1.15413        -0.000026     -0.000002      0.000332
     -5.43754     21.02336      3.27724         0.000048      0.000830      0.018204
    -13.22319     30.23364      1.15413         0.000029     -0.000045      0.000816
    -13.74108     27.16355      3.27724        -0.000018     -0.000017      0.000448
    -14.25897     24.09345      1.15413         0.000142      0.000560      0.000488
     -7.86013     25.11682      3.27724         0.000003      0.000244      0.000366
     -8.37802     22.04673      1.15413        -0.000479      0.000162      0.019726
    -20.49094     42.51400      1.15413        -0.000048     -0.000830      0.018204
    -23.43142     43.53736      1.02490        -0.011761      0.013031      0.013200
    -18.06836     38.42055      3.14801        -0.000126     -0.002273      0.001214
    -17.55047     41.49064      1.02490         0.004507      0.009898      0.009613
    -23.94931     40.46727      3.14801         0.001458     -0.006156     -0.001097
    -21.00883     39.44391      1.02490        -0.000286     -0.002956      0.000442
    -12.70530     33.30373      1.02490        -0.000020     -0.000009     -0.000808
    -15.12788     37.39718      1.02490         0.000118     -0.001285      0.000447
    -11.83638     20.00000      3.14801         0.011761     -0.013031      0.013200
    -11.31849     23.07009      1.02490        -0.001458      0.006156     -0.001097
     -8.37802     22.04673      3.14801        -0.004507     -0.009898      0.009613
     -7.86013     25.11682      1.02490         0.000126      0.002273      0.001214
    -14.25897     24.09345      3.14801         0.000286      0.002956      0.000442
    -13.74108     27.16355      1.02490        -0.000115      0.000949      0.000335
    -10.80060     26.14018      3.14801        -0.000118      0.001285      0.000447
    -10.28271     29.21027      1.02490        -0.000057      0.000283     -0.000533
    -16.68155     28.18691      3.14801         0.000063      0.000414     -0.000054
    -16.16366     31.25700      1.02490         0.000004      0.000039     -0.001293
    -13.22319     30.23364      3.14801         0.000020      0.000009     -0.000808
    -20.49094     42.51400      3.14801         0.004446      0.008385      0.002752
    -19.10414     32.28036      3.14801        -0.000004     -0.000039     -0.001293
    -18.58625     35.35045      1.02490        -0.000063     -0.000414     -0.000054
    -15.64577     34.32709      3.14801         0.000057     -0.000283     -0.000533
    -21.52672     36.37382      3.14801         0.000115     -0.000949      0.000335
     -5.43754     21.02336      1.02490        -0.004446     -0.008385      0.002752
 -----------------------------------------------------------------------------------
    total drift:                                0.001141     -0.009891      0.001929


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -484.45123231 eV

  energy  without entropy=     -484.45123231  energy(sigma->0) =     -484.45123231
 


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


    POTLOK:  cpu time      1.1848: real time      1.1922


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


 writing wavefunctions
     LOOP+:  cpu time    400.3134: real time    403.5156
    4ORBIT:  cpu time      0.0000: real time      0.0000
 BZINTS: Fermi energy:   -7.003900;  240.000000 electrons
         Band energy:-0.278472E+04;  BLOECHL correction:    0.000000

 total amount of memory used by VASP MPI-rank0   578951. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     114900. kBytes
   fftplans  :      74421. kBytes
   grid      :     129037. kBytes
   one-center:         55. kBytes
   wavefun   :     230538. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      485.921
                            User time (sec):      441.728
                          System time (sec):       44.193
                         Elapsed time (sec):      490.344
  
                   Maximum memory used (kb):     1002076.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       158634
                          Major page faults:          107
                 Voluntary context switches:         1307
