 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.27  23:11:09
 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  0.260  0.000  0.015-  35 1.09  56 1.16
   2  0.660  0.000  0.015-  38 1.09  52 1.16
   3  0.700  0.500  0.515-  39 1.09  49 1.16
   4  0.500  0.000  0.015-  32 1.09  68 1.16
   5  0.460  0.500  0.515-  34 1.09  65 1.16
   6  0.420  0.000  0.015-  33 1.09  64 1.16
   7  0.540  0.500  0.515-  25 1.09  69 1.16
   8  0.420  0.500  0.515-  40 1.09  63 1.16
   9  0.380  0.000  0.015-  41 1.09  62 1.16
  10  0.540  0.000  0.015-  30 1.09  70 1.16
  11  0.460  0.000  0.015-  43 1.09  66 1.16
  12  0.380  0.500  0.515-  44 1.09  61 1.16
  13  0.580  0.500  0.515-  27 1.09  55 1.16
  14  0.700  0.000  0.015-  48 1.09  67 1.16
  15  0.300  0.500  0.515-  36 1.09  57 1.16
  16  0.620  0.500  0.515-  37 1.09  53 1.16
  17  0.580  0.000  0.015-  29 1.09  71 1.16
  18  0.620  0.000  0.015-  26 1.09  50 1.16
  19  0.300  0.000  0.015-  47 1.09  58 1.16
  20  0.340  0.000  0.015-  45 1.09  60 1.16
  21  0.500  0.500  0.515-  28 1.09  54 1.16
  22  0.340  0.500  0.515-  46 1.09  59 1.16
  23  0.660  0.500  0.515-  31 1.09  51 1.16
  24  0.260  0.500  0.515-  42 1.09  72 1.16
  25  0.540  0.500  0.772-   7 1.09
  26  0.620  0.000  0.272-  18 1.09
  27  0.580  0.500  0.772-  13 1.09
  28  0.500  0.500  0.772-  21 1.09
  29  0.580  0.000  0.272-  17 1.09
  30  0.540  0.000  0.272-  10 1.09
  31  0.660  0.500  0.772-  23 1.09
  32  0.500  0.000  0.272-   4 1.09
  33  0.420  0.000  0.272-   6 1.09
  34  0.460  0.500  0.772-   5 1.09
  35  0.260  0.000  0.272-   1 1.09
  36  0.300  0.500  0.772-  15 1.09
  37  0.620  0.500  0.772-  16 1.09
  38  0.660  0.000  0.272-   2 1.09
  39  0.700  0.500  0.772-   3 1.09
  40  0.420  0.500  0.772-   8 1.09
  41  0.380  0.000  0.272-   9 1.09
  42  0.260  0.500  0.772-  24 1.09
  43  0.460  0.000  0.272-  11 1.09
  44  0.380  0.500  0.772-  12 1.09
  45  0.340  0.000  0.272-  20 1.09
  46  0.340  0.500  0.772-  22 1.09
  47  0.300  0.000  0.272-  19 1.09
  48  0.700  0.000  0.272-  14 1.09
  49  0.700  0.500  0.241-   3 1.16
  50  0.620  0.000  0.741-  18 1.16
  51  0.660  0.500  0.241-  23 1.16
  52  0.660  0.000  0.741-   2 1.16
  53  0.620  0.500  0.241-  16 1.16
  54  0.500  0.500  0.241-  21 1.16
  55  0.580  0.500  0.241-  13 1.16
  56  0.260  0.000  0.741-   1 1.16
  57  0.300  0.500  0.241-  15 1.16
  58  0.300  0.000  0.741-  19 1.16
  59  0.340  0.500  0.241-  22 1.16
  60  0.340  0.000  0.741-  20 1.16
  61  0.380  0.500  0.241-  12 1.16
  62  0.380  0.000  0.741-   9 1.16
  63  0.420  0.500  0.241-   8 1.16
  64  0.420  0.000  0.741-   6 1.16
  65  0.460  0.500  0.241-   5 1.16
  66  0.460  0.000  0.741-  11 1.16
  67  0.700  0.000  0.741-  14 1.16
  68  0.500  0.000  0.741-   4 1.16
  69  0.540  0.500  0.241-   7 1.16
  70  0.540  0.000  0.741-  10 1.16
  71  0.580  0.000  0.741-  17 1.16
  72  0.260  0.500  0.241-  24 1.16
 
  Warning from LATTYP: Monoclinic adjustment (A1->A3, A2->A1, A3->A2)!
  Warning from LATTYP: Got some problem with cell dimensions!
  Tried to take original basis but could not verify dimensions!
  LATTYP: Found a simple monoclinic cell.
 ALAT       =     6.2269313637
 B/A-ratio  =     0.6819126120
 C/A-ratio  =    12.3467543901
 COS(beta)  =    -0.0344225390
  
  Lattice vectors:
  
 A1 = (  -4.0186300621,   4.7566045276,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000,   4.2462230307)
 A3 = (  60.4017678524,  47.5660452764,   0.0000000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =     6.2269313637
 B/A-ratio  =     0.6819126120
 C/A-ratio  =    12.3467543901
 COS(beta)  =    -0.0344225390
  
  Lattice vectors:
  
 A1 = (   2.0093150310,  -2.3783022638,  -2.1231115154)
 A2 = (   2.0093150310,  -2.3783022638,   2.1231115154)
 A3 = ( -60.4017678524, -47.5660452764,   0.0000000000)
 
   2 primitive cells build up your supercell.
 

 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 following result:
 
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =     6.2269313637
 B/A-ratio  =     0.6819126120
 C/A-ratio  =    12.3467543901
 COS(beta)  =    -0.0344225390
  
  Lattice vectors:
  
 A1 = (   2.0093150310,  -2.3783022638,  -2.1231115154)
 A2 = (   2.0093150310,  -2.3783022638,   2.1231115154)
 A3 = ( -60.4017678524, -47.5660452764,   0.0000000000)
 
   2 primitive cells build up your supercell.
 

 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     2 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :    1015.8190

  direct lattice vectors                    reciprocal lattice vectors
     2.009315031 -2.378302264 -2.123111515     0.099415370 -0.126242660 -0.235503409
     2.009315031 -2.378302264  2.123111515     0.099415370 -0.126242660  0.235503409
   -60.401767852-47.566045276  0.000000000    -0.009941537 -0.008399134 -0.000000000

  length of vectors
     3.768457384  3.768457384 76.882392151     0.285100825  0.285100825  0.013014592

  position of ions in fractional coordinates (direct lattice)
     0.588386154  0.617450733  0.739708156
     0.583522082  0.612586660  0.340194563
     0.983035674  0.012100253  0.300243204
     0.985467711  0.014532289  0.500000000
     0.585954118  0.615018697  0.539951359
     0.186440525  0.215505104  0.579902719
     0.384981303  0.414045882  0.460048641
     0.786926933  0.815991511  0.619854078
     0.784494896  0.813559475  0.420097281
     0.987899747  0.016964326  0.699756796
     0.184008489  0.213073067  0.380145922
     0.387413340  0.416477918  0.659805437
     0.127712459  0.671314727  0.460048641
     0.926739644  0.470341912  0.380145922
     0.527226051  0.070828320  0.420097281
     0.728198866  0.271801134  0.500000000
     0.326253237  0.869855505  0.340194563
     0.929171680  0.472773949  0.579902719
     0.328685273  0.872287541  0.539951359
     0.331117310  0.874719578  0.739708156
     0.730630902  0.274233170  0.699756796
     0.725766830  0.269369098  0.300243204
     0.529658088  0.073260356  0.619854078
     0.130144495  0.673746763  0.659805437
     0.256201434  0.738934493  0.300243204
     0.457174249  0.939907308  0.380145922
     0.856687841  0.339420900  0.340194563
     0.258633470  0.741366530  0.500000000
     0.057660656  0.540393715  0.420097281
     0.861551914  0.344284973  0.739708156
     0.261065507  0.743798566  0.699756796
     0.660579100  0.143312159  0.659805437
     0.060092692  0.542825751  0.619854078
     0.459606285  0.942339344  0.579902719
     0.859119878  0.341852937  0.539951359
     0.658147063  0.140880122  0.460048641

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3          14
                 4           4
                 5          11
                 6           6
                 7          10
                 8           9
                 9          17
                10          19
                11          18
                12          20
                13          30
                14          26
                15          29
                16          32
                17          38
                18          33
                19          43
                20          35
                21          47
                22          48
                23          41
                24          45
                25          67
                26          50
                27          52
                28          68
                29          71
                30          56
                31          58
                32          60
                33          62
                34          64
                35          66
                36          70

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.009941537  0.008399134  0.000000000     1.000000000 -0.000000000  0.000000000
     0.000000000  0.042046800  0.000000000     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.047100682     0.000000000  0.000000000  0.200000000

  Length of vectors
     0.013014592  0.042046800  0.047100682

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 TETIRR: Found     61 inequivalent tetrahedra from      150
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000  0.200000  0.000000      2.000000
  0.000000  0.400000  0.000000      2.000000
  0.000000  0.000000  0.200000      2.000000
  0.000000  0.200000  0.200000      4.000000
  0.000000  0.400000  0.200000      4.000000
  0.000000  0.000000  0.400000      2.000000
  0.000000  0.200000  0.400000      4.000000
  0.000000  0.400000  0.400000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000  0.042047  0.000000      2.000000
  0.000000  0.084094  0.000000      2.000000
  0.000000  0.000000  0.047101      2.000000
  0.000000  0.042047  0.047101      4.000000
  0.000000  0.084094  0.047101      4.000000
  0.000000  0.000000  0.094201      2.000000
  0.000000  0.042047  0.094201      4.000000
  0.000000  0.084094  0.094201      4.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      9   k-points in BZ     NKDIM =      9   number of bands    NBANDS=    160
   number of dos      NEDOS =    301   number of ions     NIONS =     72
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  16479
   dimension x,y,z NGX =  1000 NGY =   64 NGZ =   42
   dimension x,y,z NGXF=  2000 NGYF=  128 NGZF=   84
   support grid    NGXF=  2000 NGYF=  128 NGZF=   84
   ions per type =              24  24  24
   NGX,Y,Z   is equivalent  to a cutoff of  16.53, 17.09, 16.44 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.05, 34.17, 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. 246.05 15.23 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=  -0.231E-24a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

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

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = LEGACY      
   ISMEAR =    -5;   SIGMA  =   0.02  broadening in eV -4-tet -1-fermi 0-gaus

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

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

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      28.22       190.42
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.803273  1.517966  8.779124  0.645247
  Thomas-Fermi vector in A             =   1.911109
 
 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 :     2031.64
      direct lattice vectors                 reciprocal lattice vectors
   100.588068473  0.000000000  0.000000000     0.009941537  0.008399134  0.000000000
    -4.018630062  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
   100.588068473  6.226931364  4.246223031     0.013014592  0.210234001  0.235503409


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     2031.64
      direct lattice vectors                 reciprocal lattice vectors
   100.588068473  0.000000000  0.000000000     0.009941537  0.008399134  0.000000000
    -4.018630062  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.00000000  0.04204680  0.00000000       0.080
   0.00000000  0.08409360  0.00000000       0.080
   0.00000000  0.00000000  0.04710068       0.080
   0.00000000  0.04204680  0.04710068       0.160
   0.00000000  0.08409360  0.04710068       0.160
   0.00000000  0.00000000  0.09420136       0.080
   0.00000000  0.04204680  0.09420136       0.160
   0.00000000  0.08409360  0.09420136       0.160
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.00000000  0.20000000  0.00000000       0.080
   0.00000000  0.40000000  0.00000000       0.080
   0.00000000  0.00000000  0.20000000       0.080
   0.00000000  0.20000000  0.20000000       0.160
   0.00000000  0.40000000  0.20000000       0.160
   0.00000000  0.00000000  0.40000000       0.080
   0.00000000  0.20000000  0.40000000       0.160
   0.00000000  0.40000000  0.40000000       0.160
 
 position of ions in fractional coordinates (direct lattice) 
   0.26029184  0.00000000  0.01453229
   0.65980544  0.00000000  0.01453229
   0.69975680  0.50000000  0.51453229
   0.50000000  0.00000000  0.01453229
   0.46004864  0.50000000  0.51453229
   0.42009728  0.00000000  0.01453229
   0.53995136  0.50000000  0.51453229
   0.42009728  0.50000000  0.51453229
   0.38014592  0.00000000  0.01453229
   0.53995136  0.00000000  0.01453229
   0.46004864  0.00000000  0.01453229
   0.38014592  0.50000000  0.51453229
   0.57990272  0.50000000  0.51453229
   0.69975680  0.00000000  0.01453229
   0.30024320  0.50000000  0.51453229
   0.61985408  0.50000000  0.51453229
   0.57990272  0.00000000  0.01453229
   0.61985408  0.00000000  0.01453229
   0.30024320  0.00000000  0.01453229
   0.34019456  0.00000000  0.01453229
   0.50000000  0.50000000  0.51453229
   0.34019456  0.50000000  0.51453229
   0.65980544  0.50000000  0.51453229
   0.26029184  0.50000000  0.51453229
   0.53995136  0.50000000  0.77180113
   0.61985408  0.00000000  0.27180113
   0.57990272  0.50000000  0.77180113
   0.50000000  0.50000000  0.77180113
   0.57990272  0.00000000  0.27180113
   0.53995136  0.00000000  0.27180113
   0.65980544  0.50000000  0.77180113
   0.50000000  0.00000000  0.27180113
   0.42009728  0.00000000  0.27180113
   0.46004864  0.50000000  0.77180113
   0.26029184  0.00000000  0.27180113
   0.30024320  0.50000000  0.77180113
   0.61985408  0.50000000  0.77180113
   0.65980544  0.00000000  0.27180113
   0.69975680  0.50000000  0.77180113
   0.42009728  0.50000000  0.77180113
   0.38014592  0.00000000  0.27180113
   0.26029184  0.50000000  0.77180113
   0.46004864  0.00000000  0.27180113
   0.38014592  0.50000000  0.77180113
   0.34019456  0.00000000  0.27180113
   0.34019456  0.50000000  0.77180113
   0.30024320  0.00000000  0.27180113
   0.69975680  0.00000000  0.27180113
   0.69975680  0.50000000  0.24136653
   0.61985408  0.00000000  0.74136653
   0.65980544  0.50000000  0.24136653
   0.65980544  0.00000000  0.74136653
   0.61985408  0.50000000  0.24136653
   0.50000000  0.50000000  0.24136653
   0.57990272  0.50000000  0.24136653
   0.26029184  0.00000000  0.74136653
   0.30024320  0.50000000  0.24136653
   0.30024320  0.00000000  0.74136653
   0.34019456  0.50000000  0.24136653
   0.34019456  0.00000000  0.74136653
   0.38014592  0.50000000  0.24136653
   0.38014592  0.00000000  0.74136653
   0.42009728  0.50000000  0.24136653
   0.42009728  0.00000000  0.74136653
   0.46004864  0.50000000  0.24136653
   0.46004864  0.00000000  0.74136653
   0.69975680  0.00000000  0.74136653
   0.50000000  0.00000000  0.74136653
   0.53995136  0.50000000  0.24136653
   0.53995136  0.00000000  0.74136653
   0.57990272  0.00000000  0.74136653
   0.26029184  0.50000000  0.24136653
 
 position of ions in cartesian coordinates  (Angst):
  26.18225386  0.00000000  0.06170734
  66.36855448  0.00000000  0.06170734
  68.37786952  2.37830226  2.18481886
  50.29403424  0.00000000  0.06170734
  44.26608914  2.37830226  2.18481886
  42.25677411  0.00000000  0.06170734
  52.30334927  2.37830226  2.18481886
  40.24745908  2.37830226  2.18481886
  38.23814405  0.00000000  0.06170734
  54.31266430  0.00000000  0.06170734
  46.27540417  0.00000000  0.06170734
  36.22882902  2.37830226  2.18481886
  56.32197933  2.37830226  2.18481886
  70.38718455  0.00000000  0.06170734
  28.19156890  2.37830226  2.18481886
  60.34060939  2.37830226  2.18481886
  58.33129436  0.00000000  0.06170734
  62.34992442  0.00000000  0.06170734
  30.20088393  0.00000000  0.06170734
  34.21951399  0.00000000  0.06170734
  48.28471921  2.37830226  2.18481886
  32.21019896  2.37830226  2.18481886
  64.35923945  2.37830226  2.18481886
  24.17293883  2.37830226  2.18481886
  52.30334927  2.37830226  3.27723975
  62.34992442  0.00000000  1.15412824
  56.32197933  2.37830226  3.27723975
  48.28471921  2.37830226  3.27723975
  58.33129436  0.00000000  1.15412824
  54.31266430  0.00000000  1.15412824
  64.35923945  2.37830226  3.27723975
  50.29403424  0.00000000  1.15412824
  42.25677411  0.00000000  1.15412824
  44.26608914  2.37830226  3.27723975
  26.18225386  0.00000000  1.15412824
  28.19156890  2.37830226  3.27723975
  60.34060939  2.37830226  3.27723975
  66.36855448  0.00000000  1.15412824
  68.37786952  2.37830226  3.27723975
  40.24745908  2.37830226  3.27723975
  38.23814405  0.00000000  1.15412824
  24.17293883  2.37830226  3.27723975
  46.27540417  0.00000000  1.15412824
  36.22882902  2.37830226  3.27723975
  34.21951399  0.00000000  1.15412824
  32.21019896  2.37830226  3.27723975
  30.20088393  0.00000000  1.15412824
  70.38718455  0.00000000  1.15412824
  68.37786952  2.37830226  1.02489612
  62.34992442  0.00000000  3.14800763
  64.35923945  2.37830226  1.02489612
  66.36855448  0.00000000  3.14800763
  60.34060939  2.37830226  1.02489612
  48.28471921  2.37830226  1.02489612
  56.32197933  2.37830226  1.02489612
  26.18225386  0.00000000  3.14800763
  28.19156890  2.37830226  1.02489612
  30.20088393  0.00000000  3.14800763
  32.21019896  2.37830226  1.02489612
  34.21951399  0.00000000  3.14800763
  36.22882902  2.37830226  1.02489612
  38.23814405  0.00000000  3.14800763
  40.24745908  2.37830226  1.02489612
  42.25677411  0.00000000  3.14800763
  44.26608914  2.37830226  1.02489612
  46.27540417  0.00000000  3.14800763
  70.38718455  0.00000000  3.14800763
  50.29403424  0.00000000  3.14800763
  52.30334927  2.37830226  1.02489612
  54.31266430  0.00000000  3.14800763
  58.33129436  0.00000000  3.14800763
  24.17293883  2.37830226  1.02489612
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  124781
 k-point   2 :   0.0000 0.2000 0.0000  plane waves:  124701
 k-point   3 :   0.0000 0.4000 0.0000  plane waves:  124598
 k-point   4 :   0.0000 0.0000 0.2000  plane waves:  124603
 k-point   5 :   0.0000 0.2000 0.2000  plane waves:  124584
 k-point   6 :   0.0000 0.4000 0.2000  plane waves:  124636
 k-point   7 :   0.0000 0.0000 0.4000  plane waves:  124346
 k-point   8 :   0.0000 0.2000 0.4000  plane waves:  124375
 k-point   9 :   0.0000 0.4000 0.4000  plane waves:  124495

 maximum and minimum number of plane-waves per node :     31435    30743

 maximum number of plane-waves:    124781
 maximum index in each direction: 
   IXMAX=  246   IYMAX=   15   IZMAX=   10
   IXMIN= -246   IYMIN=  -15   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   480419. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      89602. kBytes
   fftplans  :      66132. kBytes
   grid      :     114688. kBytes
   one-center:         55. kBytes
   wavefun   :     179942. kBytes
 
     INWAV:  cpu time      8.5675: real time      8.6271
 Broyden mixing: mesh for mixing (old mesh)
   NGX =493   NGY = 31   NGZ = 21
  (NGX  =***   NGY  =128   NGZ  = 84)
  gives a total of 320943 points

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


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


 Maximum index for augmentation-charges         1047 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.140
 Maximum number of real-space cells 1x 6x 7
 Maximum number of reciprocal cells18x 2x 1

    FEWALD:  cpu time      0.0038: real time      0.0038


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




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


    POTLOK:  cpu time      0.9859: real time      0.9951
    SETDIJ:  cpu time      0.0136: real time      0.0138
     EDDAV:  cpu time     80.7352: real time     81.6147
 BZINTS: Fermi energy:   -6.547285;  240.000000 electrons
         Band energy:-0.268191E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0054: real time      0.0055
    CHARGE:  cpu time      3.7070: real time      3.7447
    MIXING:  cpu time      0.0365: real time      0.0367
    --------------------------------------------
      LOOP:  cpu time     85.4837: real time     86.4106

 eigenvalue-minimisations  :  3344
 total energy-change (2. order) :-0.4798554E+03  (-0.3198081E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        7.1089676 magnetization 

 Broyden mixing:
  rms(total) = 0.18323E-02    rms(broyden)= 0.18323E-02
  rms(prec ) = 0.18830E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       126.22670572
  Ewald energy   TEWEN  =    338643.93343693
  -Hartree energ DENC   =   -347554.72020001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.09948243
  PAW double counting   =     21676.87386670   -21726.91760730
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2681.91150658
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85544572 eV

  energy without entropy =     -479.85544572  energy(sigma->0) =     -479.85544572


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




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


    POTLOK:  cpu time      0.9804: real time      0.9887
    SETDIJ:  cpu time      0.0071: real time      0.0071
     EDDAV:  cpu time     83.9637: real time     84.8689
 BZINTS: Fermi energy:   -6.546604;  240.000000 electrons
         Band energy:-0.268184E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0056: real time      0.0056
    CHARGE:  cpu time      3.7173: real time      3.7574
    MIXING:  cpu time      0.0322: real time      0.0323
    --------------------------------------------
      LOOP:  cpu time     88.7063: real time     89.6600

 eigenvalue-minimisations  :  3488
 total energy-change (2. order) : 0.2501078E-05  (-0.1077229E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        7.1089802 magnetization 

 Broyden mixing:
  rms(total) = 0.11315E-02    rms(broyden)= 0.11315E-02
  rms(prec ) = 0.12010E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2114
  2.2114

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       126.22670572
  Ewald energy   TEWEN  =    338643.93343693
  -Hartree energ DENC   =   -347554.79596968
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.09985606
  PAW double counting   =     21677.14909239   -21727.19293081
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2681.83601022
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85544322 eV

  energy without entropy =     -479.85544322  energy(sigma->0) =     -479.85544322


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




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


    POTLOK:  cpu time      0.9785: real time      0.9883
    SETDIJ:  cpu time      0.0068: real time      0.0068
     EDDAV:  cpu time     85.3093: real time     86.2371
 BZINTS: Fermi energy:   -6.545252;  240.000000 electrons
         Band energy:-0.268168E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0055: real time      0.0055
    CHARGE:  cpu time      3.6791: real time      3.7145
    MIXING:  cpu time      0.0340: real time      0.0342
    --------------------------------------------
      LOOP:  cpu time     90.0131: real time     90.9864

 eigenvalue-minimisations  :  3584
 total energy-change (2. order) :-0.9824998E-05  (-0.2683699E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        7.1089636 magnetization 

 Broyden mixing:
  rms(total) = 0.40231E-03    rms(broyden)= 0.40230E-03
  rms(prec ) = 0.54930E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4530
  1.2464  1.6596

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       126.22670572
  Ewald energy   TEWEN  =    338643.93343693
  -Hartree energ DENC   =   -347554.95440149
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.10026629
  PAW double counting   =     21677.53401040   -21727.57799097
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2681.67785632
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85545304 eV

  energy without entropy =     -479.85545304  energy(sigma->0) =     -479.85545304


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




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


    POTLOK:  cpu time      0.9511: real time      1.0029
    SETDIJ:  cpu time      0.0069: real time      0.0069
     EDDAV:  cpu time     84.9927: real time     85.9155
 BZINTS: Fermi energy:   -6.545190;  240.000000 electrons
         Band energy:-0.268164E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0055: real time      0.0055
    CHARGE:  cpu time      3.7089: real time      3.7440
    MIXING:  cpu time      0.0331: real time      0.0333
    --------------------------------------------
      LOOP:  cpu time     89.6981: real time     90.7081

 eigenvalue-minimisations  :  3552
 total energy-change (2. order) :-0.4152182E-05  (-0.7734552E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        7.1089673 magnetization 

 Broyden mixing:
  rms(total) = 0.36420E-03    rms(broyden)= 0.36420E-03
  rms(prec ) = 0.51884E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0980
  1.5332  0.8804  0.8804

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       126.22670572
  Ewald energy   TEWEN  =    338643.93343693
  -Hartree energ DENC   =   -347554.99472457
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.09990222
  PAW double counting   =     21677.51095091   -21727.55486878
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2681.63723602
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85545720 eV

  energy without entropy =     -479.85545720  energy(sigma->0) =     -479.85545720


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




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


    POTLOK:  cpu time      0.9710: real time      0.9790
    SETDIJ:  cpu time      0.0070: real time      0.0070
     EDDAV:  cpu time     57.9894: real time     58.6450
 BZINTS: Fermi energy:   -6.545117;  240.000000 electrons
         Band energy:-0.268161E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0054: real time      0.0055
    CHARGE:  cpu time      3.6716: real time      3.7083
    MIXING:  cpu time      0.0332: real time      0.0337
    --------------------------------------------
      LOOP:  cpu time     62.6776: real time     63.3786

 eigenvalue-minimisations  :  2128
 total energy-change (2. order) :-0.2193625E-05  (-0.4883135E-07)
 number of electron     240.0000001 magnetization 
 augmentation part        7.1089726 magnetization 

 Broyden mixing:
  rms(total) = 0.27821E-03    rms(broyden)= 0.27821E-03
  rms(prec ) = 0.46032E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4496
  2.2303  0.9728  1.2976  1.2976

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       126.22670572
  Ewald energy   TEWEN  =    338643.93343693
  -Hartree energ DENC   =   -347555.02308448
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.09994606
  PAW double counting   =     21677.51715259   -21727.56107522
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2681.60891739
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85545939 eV

  energy without entropy =     -479.85545939  energy(sigma->0) =     -479.85545939


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




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


    POTLOK:  cpu time      0.9682: real time      0.9777
    SETDIJ:  cpu time      0.0068: real time      0.0068
     EDDAV:  cpu time     64.2664: real time     64.9789
 BZINTS: Fermi energy:   -6.544354;  240.000000 electrons
         Band energy:-0.268146E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0055: real time      0.0055
    CHARGE:  cpu time      3.7042: real time      3.7462
    MIXING:  cpu time      0.0362: real time      0.0363
    --------------------------------------------
      LOOP:  cpu time     68.9872: real time     69.7514

 eigenvalue-minimisations  :  2464
 total energy-change (2. order) :-0.1231191E-04  (-0.6215507E-07)
 number of electron     240.0000001 magnetization 
 augmentation part        7.1089677 magnetization 

 Broyden mixing:
  rms(total) = 0.17714E-03    rms(broyden)= 0.17714E-03
  rms(prec ) = 0.39607E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4688
  2.5152  1.7587  1.1200  1.1200  0.8301

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       126.22670572
  Ewald energy   TEWEN  =    338643.93343693
  -Hartree energ DENC   =   -347555.17657358
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.10007534
  PAW double counting   =     21677.60676249   -21727.65073161
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2681.45552339
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85547170 eV

  energy without entropy =     -479.85547170  energy(sigma->0) =     -479.85547170


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




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


    POTLOK:  cpu time      0.9710: real time      0.9796
    SETDIJ:  cpu time      0.0074: real time      0.0075
     EDDAV:  cpu time     63.3464: real time     64.0560
 BZINTS: Fermi energy:   -6.543630;  240.000000 electrons
         Band energy:-0.268131E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0058: real time      0.0059
    CHARGE:  cpu time      3.6742: real time      3.7090
    MIXING:  cpu time      0.0348: real time      0.0349
    --------------------------------------------
      LOOP:  cpu time     68.0397: real time     68.7928

 eigenvalue-minimisations  :  2424
 total energy-change (2. order) :-0.1165273E-04  (-0.8352825E-07)
 number of electron     240.0000001 magnetization 
 augmentation part        7.1089696 magnetization 

 Broyden mixing:
  rms(total) = 0.19794E-03    rms(broyden)= 0.19794E-03
  rms(prec ) = 0.39595E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3682
  2.4658  1.7482  1.1233  1.1233  0.8743  0.8743

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       126.22670572
  Ewald energy   TEWEN  =    338643.93343693
  -Hartree energ DENC   =   -347555.32680368
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.10003060
  PAW double counting   =     21677.63514664   -21727.67910809
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2681.30526787
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85548336 eV

  energy without entropy =     -479.85548336  energy(sigma->0) =     -479.85548336


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




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


    POTLOK:  cpu time      0.9697: real time      0.9779
    SETDIJ:  cpu time      0.0068: real time      0.0069
     EDDAV:  cpu time     65.2787: real time     65.9873
 BZINTS: Fermi energy:   -6.541865;  240.000000 electrons
         Band energy:-0.268098E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0054: real time      0.0055
    CHARGE:  cpu time      3.7013: real time      3.7420
    MIXING:  cpu time      0.0351: real time      0.0352
    --------------------------------------------
      LOOP:  cpu time     69.9971: real time     70.7547

 eigenvalue-minimisations  :  2504
 total energy-change (2. order) :-0.2127526E-04  (-0.2957785E-07)
 number of electron     240.0000001 magnetization 
 augmentation part        7.1089673 magnetization 

 Broyden mixing:
  rms(total) = 0.21215E-03    rms(broyden)= 0.21215E-03
  rms(prec ) = 0.38402E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6463
  3.4068  2.3683  1.3649  1.3649  1.1885  1.0363  0.7947

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       126.22670572
  Ewald energy   TEWEN  =    338643.93343693
  -Hartree energ DENC   =   -347555.64743000
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.09972680
  PAW double counting   =     21677.57919122   -21727.62308784
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2680.98442385
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85550463 eV

  energy without entropy =     -479.85550463  energy(sigma->0) =     -479.85550463


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




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


    POTLOK:  cpu time      0.9782: real time      0.9859
    SETDIJ:  cpu time      0.0067: real time      0.0067
     EDDAV:  cpu time     71.4406: real time     72.2105
 BZINTS: Fermi energy:   -6.538452;  240.000000 electrons
         Band energy:-0.268034E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0055: real time      0.0055
    CHARGE:  cpu time      3.6613: real time      3.7034
    MIXING:  cpu time      0.0374: real time      0.0376
    --------------------------------------------
      LOOP:  cpu time     76.1297: real time     76.9497

 eigenvalue-minimisations  :  2848
 total energy-change (2. order) :-0.3823223E-04  (-0.2124815E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        7.1089728 magnetization 

 Broyden mixing:
  rms(total) = 0.41644E-03    rms(broyden)= 0.41644E-03
  rms(prec ) = 0.50137E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6239
  3.8848  2.3481  1.4352  1.4352  1.0844  1.0844  0.8596  0.8596

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       126.22670572
  Ewald energy   TEWEN  =    338643.93343693
  -Hartree energ DENC   =   -347556.28689764
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.09938666
  PAW double counting   =     21677.53655968   -21727.58039091
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2680.34471970
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85554286 eV

  energy without entropy =     -479.85554286  energy(sigma->0) =     -479.85554286


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




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


    POTLOK:  cpu time      0.9810: real time      0.9902
    SETDIJ:  cpu time      0.0067: real time      0.0067
     EDDAV:  cpu time     80.3876: real time     81.2660
 BZINTS: Fermi energy:   -6.537210;  240.000000 electrons
         Band energy:-0.268007E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0054: real time      0.0055
    CHARGE:  cpu time      3.6930: real time      3.7288
    MIXING:  cpu time      0.0387: real time      0.0389
    --------------------------------------------
      LOOP:  cpu time     85.1125: real time     86.0361

 eigenvalue-minimisations  :  3304
 total energy-change (2. order) :-0.9503157E-05  (-0.5821217E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        7.1089749 magnetization 

 Broyden mixing:
  rms(total) = 0.37018E-03    rms(broyden)= 0.37018E-03
  rms(prec ) = 0.45459E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4664
  3.9614  2.3644  1.4485  1.4485  1.0979  1.0979  0.8548  0.8548  0.0698

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       126.22670572
  Ewald energy   TEWEN  =    338643.93343693
  -Hartree energ DENC   =   -347556.56026692
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.09965364
  PAW double counting   =     21677.58058695   -21727.62448701
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2680.07155806
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85555237 eV

  energy without entropy =     -479.85555237  energy(sigma->0) =     -479.85555237


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




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


    POTLOK:  cpu time      0.9870: real time      0.9953
    SETDIJ:  cpu time      0.0070: real time      0.0070
     EDDAV:  cpu time     61.7318: real time     62.4023
 BZINTS: Fermi energy:   -6.536921;  240.000000 electrons
         Band energy:-0.268002E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0054: real time      0.0054
    CHARGE:  cpu time      3.6791: real time      3.7149
    MIXING:  cpu time      0.0393: real time      0.0395
    --------------------------------------------
      LOOP:  cpu time     66.4495: real time     67.1644

 eigenvalue-minimisations  :  2312
 total energy-change (2. order) :-0.1623441E-05  (-0.5756863E-07)
 number of electron     240.0000001 magnetization 
 augmentation part        7.1089749 magnetization 

 Broyden mixing:
  rms(total) = 0.45275E-03    rms(broyden)= 0.45275E-03
  rms(prec ) = 0.52314E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3866
  3.9752  2.3793  1.4418  1.4418  1.1079  1.1079  0.8601  0.8601  0.4304  0.2614

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       126.22670572
  Ewald energy   TEWEN  =    338643.93343693
  -Hartree energ DENC   =   -347556.61310746
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.09957701
  PAW double counting   =     21677.57295706   -21727.61684301
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2680.01865662
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85555399 eV

  energy without entropy =     -479.85555399  energy(sigma->0) =     -479.85555399


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




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


    POTLOK:  cpu time      0.9879: real time      0.9954
    SETDIJ:  cpu time      0.0071: real time      0.0071
     EDDAV:  cpu time     59.3019: real time     59.9889
 BZINTS: Fermi energy:   -6.536812;  240.000000 electrons
         Band energy:-0.267998E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0054: real time      0.0054
    --------------------------------------------
      LOOP:  cpu time     60.3023: real time     60.9969

 eigenvalue-minimisations  :  2184
 total energy-change (2. order) :-0.7944327E-06  (-0.1862137E-07)
 number of electron     240.0000001 magnetization 
 augmentation part        7.1089749 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       126.22670572
  Ewald energy   TEWEN  =    338643.93343693
  -Hartree energ DENC   =   -347556.65020854
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.09961708
  PAW double counting   =     21677.57863628   -21727.62252948
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2679.98158916
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85555478 eV

  energy without entropy =     -479.85555478  energy(sigma->0) =     -479.85555478


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




 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 -58.4406       2 -58.4501       3 -58.4415       4 -58.4478       5 -58.4486
       6 -58.4488       7 -58.4490       8 -58.4488       9 -58.4476      10 -58.4490
      11 -58.4486      12 -58.4476      13 -58.4488      14 -58.4415      15 -58.4499
      16 -58.4484      17 -58.4488      18 -58.4484      19 -58.4499      20 -58.4489
      21 -58.4478      22 -58.4489      23 -58.4501      24 -58.4406      25 -42.1205
      26 -42.1198      27 -42.1205      28 -42.1195      29 -42.1205      30 -42.1205
      31 -42.1210      32 -42.1195      33 -42.1204      34 -42.1204      35 -42.1327
      36 -42.1207      37 -42.1198      38 -42.1210      39 -42.1336      40 -42.1204
      41 -42.1193      42 -42.1327      43 -42.1204      44 -42.1193      45 -42.1203
      46 -42.1203      47 -42.1207      48 -42.1336      49 -72.0438      50 -72.0387
      51 -72.0405      52 -72.0405      53 -72.0387      54 -72.0381      55 -72.0391
      56 -72.0429      57 -72.0402      58 -72.0402      59 -72.0393      60 -72.0393
      61 -72.0379      62 -72.0379      63 -72.0390      64 -72.0390      65 -72.0389
      66 -72.0389      67 -72.0438      68 -72.0381      69 -72.0392      70 -72.0392
      71 -72.0391      72 -72.0429
 
 
 
 E-fermi :  -6.5368     XC(G=0):  -3.7027     alpha+bet : -2.5365

 Fermi energy:        -6.5368117491

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.3526      2.00000
      2     -21.3456      2.00000
      3     -21.3342      2.00000
      4     -21.3192      2.00000
      5     -21.3012      2.00000
      6     -21.2819      2.00000
      7     -21.2623      2.00000
      8     -21.2435      2.00000
      9     -21.2270      2.00000
     10     -21.2131      2.00000
     11     -21.2027      2.00000
     12     -21.1961      2.00000
     13     -21.1924      2.00000
     14     -21.1880      2.00000
     15     -21.1807      2.00000
     16     -21.1712      2.00000
     17     -21.1597      2.00000
     18     -21.1476      2.00000
     19     -21.1354      2.00000
     20     -21.1237      2.00000
     21     -21.1139      2.00000
     22     -21.1057      2.00000
     23     -21.0996      2.00000
     24     -21.0958      2.00000
     25     -12.3619      2.00000
     26     -12.3601      2.00000
     27     -12.3568      2.00000
     28     -12.3517      2.00000
     29     -12.3440      2.00000
     30     -12.3346      2.00000
     31     -12.3230      2.00000
     32     -12.3101      2.00000
     33     -12.3072      2.00000
     34     -12.3068      2.00000
     35     -12.3060      2.00000
     36     -12.3043      2.00000
     37     -12.3011      2.00000
     38     -12.2971      2.00000
     39     -12.2969      2.00000
     40     -12.2919      2.00000
     41     -12.2859      2.00000
     42     -12.2843      2.00000
     43     -12.2798      2.00000
     44     -12.2738      2.00000
     45     -12.2738      2.00000
     46     -12.2689      2.00000
     47     -12.2668      2.00000
     48     -12.2656      2.00000
     49      -8.4201      2.00000
     50      -8.4195      2.00000
     51      -8.4100      2.00000
     52      -8.4070      2.00000
     53      -8.3988      2.00000
     54      -8.3819      2.00000
     55      -8.3577      2.00000
     56      -8.3299      2.00000
     57      -8.3212      2.00000
     58      -8.3207      2.00000
     59      -8.3019      2.00000
     60      -8.3005      2.00000
     61      -8.3001      2.00000
     62      -8.2761      2.00000
     63      -8.2695      2.00000
     64      -8.2690      2.00000
     65      -8.2551      2.00000
     66      -8.2412      2.00000
     67      -8.2388      2.00000
     68      -8.2297      2.00000
     69      -8.2033      2.00000
     70      -8.1833      2.00000
     71      -8.1640      2.00000
     72      -8.1520      2.00000
     73      -8.1026      2.00000
     74      -8.0817      2.00000
     75      -8.0619      2.00000
     76      -8.0485      2.00000
     77      -8.0051      2.00000
     78      -7.9622      2.00000
     79      -7.9541      2.00000
     80      -7.8999      2.00000
     81      -7.8473      2.00000
     82      -7.8343      2.00000
     83      -7.8338      2.00000
     84      -7.8039      2.00000
     85      -7.8031      2.00000
     86      -7.7782      2.00000
     87      -7.7771      2.00000
     88      -7.6858      2.00000
     89      -7.5230      2.00000
     90      -7.4178      2.00000
     91      -7.4084      2.00000
     92      -7.3770      2.00000
     93      -7.3536      2.00000
     94      -7.3111      2.00000
     95      -7.2138      2.00000
     96      -7.1852      2.00000
     97      -7.0994      2.00000
     98      -7.0260      2.00000
     99      -6.9807      2.00000
    100      -6.8844      2.00000
    101      -6.8673      2.00000
    102      -6.7677      2.00000
    103      -6.7667      2.00000
    104      -6.6841      2.00000
    105      -6.6836      2.00000
    106      -6.6400      2.00000
    107      -6.6219      2.00000
    108      -6.5840      2.00000
    109      -6.5814      2.00000
    110      -6.5805      2.00000
    111      -6.5802      2.00000
    112      -6.5785      2.00000
    113      -6.5766      2.00000
    114      -6.5758      2.00000
    115      -6.5743      2.00000
    116      -6.5727      2.00000
    117      -6.5715      2.00000
    118      -6.5681      2.00000
    119      -6.5673      2.00000
    120      -6.5644      2.00000
    121       0.4454      0.00000
    122       0.4618      0.00000
    123       0.4681      0.00000
    124       0.5047      0.00000
    125       0.5332      0.00000
    126       0.5530      0.00000
    127       0.6099      0.00000
    128       0.6490      0.00000
    129       0.6706      0.00000
    130       0.7290      0.00000
    131       0.7526      0.00000
    132       0.7747      0.00000
    133       0.7762      0.00000
    134       0.7971      0.00000
    135       0.8008      0.00000
    136       0.8042      0.00000
    137       0.9924      0.00000
    138       1.2045      0.00000
    139       1.2331      0.00000
    140       1.2357      0.00000
    141       1.2479      0.00000
    142       1.2864      0.00000
    143       1.3704      0.00000
    144       1.4306      0.00000
    145       1.4866      0.00000
    146       1.6148      0.00000
    147       1.6584      0.00000
    148       1.7286      0.00000
    149       1.8178      0.00000
    150       1.8202      0.00000
    151       1.8738      0.00000
    152       1.9124      0.00000
    153       1.9996      0.00000
    154       2.0395      0.00000
    155       2.0610      0.00000
    156       2.1422      0.00000
    157       2.2013      0.00000
    158       2.2790      0.00000
    159       2.3236      0.00000
    160       2.3306      0.00000

 k-point     2 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -21.3378      2.00000
      2     -21.3310      2.00000
      3     -21.3199      2.00000
      4     -21.3054      2.00000
      5     -21.2879      2.00000
      6     -21.2693      2.00000
      7     -21.2503      2.00000
      8     -21.2321      2.00000
      9     -21.2161      2.00000
     10     -21.2083      2.00000
     11     -21.2036      2.00000
     12     -21.2027      2.00000
     13     -21.1959      2.00000
     14     -21.1927      2.00000
     15     -21.1863      2.00000
     16     -21.1858      2.00000
     17     -21.1735      2.00000
     18     -21.1606      2.00000
     19     -21.1476      2.00000
     20     -21.1351      2.00000
     21     -21.1245      2.00000
     22     -21.1157      2.00000
     23     -21.1092      2.00000
     24     -21.1050      2.00000
     25     -12.3622      2.00000
     26     -12.3597      2.00000
     27     -12.3557      2.00000
     28     -12.3501      2.00000
     29     -12.3426      2.00000
     30     -12.3337      2.00000
     31     -12.3231      2.00000
     32     -12.3213      2.00000
     33     -12.3188      2.00000
     34     -12.3148      2.00000
     35     -12.3113      2.00000
     36     -12.3098      2.00000
     37     -12.3042      2.00000
     38     -12.2993      2.00000
     39     -12.2992      2.00000
     40     -12.2946      2.00000
     41     -12.2903      2.00000
     42     -12.2877      2.00000
     43     -12.2864      2.00000
     44     -12.2823      2.00000
     45     -12.2788      2.00000
     46     -12.2782      2.00000
     47     -12.2764      2.00000
     48     -12.2718      2.00000
     49      -8.4801      2.00000
     50      -8.4643      2.00000
     51      -8.4414      2.00000
     52      -8.4173      2.00000
     53      -8.4050      2.00000
     54      -8.3996      2.00000
     55      -8.3854      2.00000
     56      -8.3667      2.00000
     57      -8.3608      2.00000
     58      -8.3482      2.00000
     59      -8.3410      2.00000
     60      -8.3324      2.00000
     61      -8.3282      2.00000
     62      -8.3210      2.00000
     63      -8.3145      2.00000
     64      -8.3110      2.00000
     65      -8.3089      2.00000
     66      -8.2822      2.00000
     67      -8.2769      2.00000
     68      -8.2537      2.00000
     69      -8.2338      2.00000
     70      -8.2117      2.00000
     71      -8.1940      2.00000
     72      -8.1820      2.00000
     73      -8.0274      2.00000
     74      -7.9325      2.00000
     75      -7.8830      2.00000
     76      -7.8688      2.00000
     77      -7.8452      2.00000
     78      -7.8125      2.00000
     79      -7.8064      2.00000
     80      -7.7739      2.00000
     81      -7.7698      2.00000
     82      -7.7320      2.00000
     83      -7.7219      2.00000
     84      -7.6943      2.00000
     85      -7.6635      2.00000
     86      -7.6592      2.00000
     87      -7.6243      2.00000
     88      -7.5932      2.00000
     89      -7.4984      2.00000
     90      -7.4312      2.00000
     91      -7.4028      2.00000
     92      -7.3732      2.00000
     93      -7.3318      2.00000
     94      -7.3303      2.00000
     95      -7.2402      2.00000
     96      -7.1674      2.00000
     97      -7.1225      2.00000
     98      -7.0136      2.00000
     99      -6.9984      2.00000
    100      -6.8804      2.00000
    101      -6.8798      2.00000
    102      -6.7836      2.00000
    103      -6.7747      2.00000
    104      -6.7386      2.00000
    105      -6.7208      2.00000
    106      -6.7151      2.00000
    107      -6.7107      2.00000
    108      -6.6985      2.00000
    109      -6.6880      2.00000
    110      -6.6830      2.00000
    111      -6.6689      2.00000
    112      -6.6588      2.00000
    113      -6.6491      2.00000
    114      -6.6405      2.00000
    115      -6.6374      2.00000
    116      -6.6339      2.00000
    117      -6.6299      2.00000
    118      -6.6236      2.00000
    119      -6.5941      2.00000
    120      -6.5840      2.00000
    121       0.5094      0.00000
    122       0.5788      0.00000
    123       0.5994      0.00000
    124       0.6209      0.00000
    125       0.6555      0.00000
    126       0.6912      0.00000
    127       0.7010      0.00000
    128       0.7548      0.00000
    129       0.8028      0.00000
    130       0.8120      0.00000
    131       0.8384      0.00000
    132       0.8417      0.00000
    133       0.8656      0.00000
    134       0.8852      0.00000
    135       0.9048      0.00000
    136       0.9200      0.00000
    137       1.0235      0.00000
    138       1.1568      0.00000
    139       1.2058      0.00000
    140       1.2273      0.00000
    141       1.2598      0.00000
    142       1.3125      0.00000
    143       1.3837      0.00000
    144       1.4428      0.00000
    145       1.4965      0.00000
    146       1.6350      0.00000
    147       1.6567      0.00000
    148       1.7746      0.00000
    149       1.8517      0.00000
    150       1.8864      0.00000
    151       1.9641      0.00000
    152       1.9762      0.00000
    153       2.0047      0.00000
    154       2.0986      0.00000
    155       2.1328      0.00000
    156       2.1428      0.00000
    157       2.1490      0.00000
    158       2.1590      0.00000
    159       2.1729      0.00000
    160       2.1907      0.00000

 k-point     3 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -21.2986      2.00000
      2     -21.2924      2.00000
      3     -21.2823      2.00000
      4     -21.2690      2.00000
      5     -21.2530      2.00000
      6     -21.2493      2.00000
      7     -21.2438      2.00000
      8     -21.2360      2.00000
      9     -21.2350      2.00000
     10     -21.2234      2.00000
     11     -21.2187      2.00000
     12     -21.2093      2.00000
     13     -21.2021      2.00000
     14     -21.1945      2.00000
     15     -21.1877      2.00000
     16     -21.1794      2.00000
     17     -21.1756      2.00000
     18     -21.1665      2.00000
     19     -21.1650      2.00000
     20     -21.1608      2.00000
     21     -21.1526      2.00000
     22     -21.1423      2.00000
     23     -21.1346      2.00000
     24     -21.1297      2.00000
     25     -12.3579      2.00000
     26     -12.3546      2.00000
     27     -12.3495      2.00000
     28     -12.3430      2.00000
     29     -12.3429      2.00000
     30     -12.3395      2.00000
     31     -12.3354      2.00000
     32     -12.3341      2.00000
     33     -12.3276      2.00000
     34     -12.3274      2.00000
     35     -12.3197      2.00000
     36     -12.3193      2.00000
     37     -12.3126      2.00000
     38     -12.3106      2.00000
     39     -12.3062      2.00000
     40     -12.3020      2.00000
     41     -12.3008      2.00000
     42     -12.2966      2.00000
     43     -12.2936      2.00000
     44     -12.2930      2.00000
     45     -12.2902      2.00000
     46     -12.2882      2.00000
     47     -12.2866      2.00000
     48     -12.2819      2.00000
     49      -8.4889      2.00000
     50      -8.4718      2.00000
     51      -8.4462      2.00000
     52      -8.4332      2.00000
     53      -8.4176      2.00000
     54      -8.4146      2.00000
     55      -8.4033      2.00000
     56      -8.3977      2.00000
     57      -8.3904      2.00000
     58      -8.3869      2.00000
     59      -8.3737      2.00000
     60      -8.3684      2.00000
     61      -8.3562      2.00000
     62      -8.3558      2.00000
     63      -8.3536      2.00000
     64      -8.3392      2.00000
     65      -8.3377      2.00000
     66      -8.3261      2.00000
     67      -8.3213      2.00000
     68      -8.3176      2.00000
     69      -8.3005      2.00000
     70      -8.2806      2.00000
     71      -8.2643      2.00000
     72      -8.2535      2.00000
     73      -7.9238      2.00000
     74      -7.8411      2.00000
     75      -7.7964      2.00000
     76      -7.7251      2.00000
     77      -7.7233      2.00000
     78      -7.6196      2.00000
     79      -7.5831      2.00000
     80      -7.4926      2.00000
     81      -7.4908      2.00000
     82      -7.4785      2.00000
     83      -7.4577      2.00000
     84      -7.4299      2.00000
     85      -7.4299      2.00000
     86      -7.3962      2.00000
     87      -7.3592      2.00000
     88      -7.3489      2.00000
     89      -7.3168      2.00000
     90      -7.2780      2.00000
     91      -7.2738      2.00000
     92      -7.2517      2.00000
     93      -7.2201      2.00000
     94      -7.1838      2.00000
     95      -7.1605      2.00000
     96      -7.1573      2.00000
     97      -7.1329      2.00000
     98      -7.0828      2.00000
     99      -7.0638      2.00000
    100      -7.0449      2.00000
    101      -7.0373      2.00000
    102      -7.0175      2.00000
    103      -6.9990      2.00000
    104      -6.9739      2.00000
    105      -6.9501      2.00000
    106      -6.9421      2.00000
    107      -6.9193      2.00000
    108      -6.9142      2.00000
    109      -6.8968      2.00000
    110      -6.8768      2.00000
    111      -6.8617      2.00000
    112      -6.8522      2.00000
    113      -6.8245      2.00000
    114      -6.7978      2.00000
    115      -6.7204      2.00000
    116      -6.7018      2.00000
    117      -6.6419      2.00000
    118      -6.6305      2.00000
    119      -6.5932      2.00000
    120      -6.5866      2.00000
    121       0.6364      0.00000
    122       0.6999      0.00000
    123       0.7833      0.00000
    124       0.8022      0.00000
    125       0.8377      0.00000
    126       0.9232      0.00000
    127       0.9375      0.00000
    128       1.0108      0.00000
    129       1.0238      0.00000
    130       1.0309      0.00000
    131       1.0550      0.00000
    132       1.0843      0.00000
    133       1.0974      0.00000
    134       1.1148      0.00000
    135       1.1662      0.00000
    136       1.2149      0.00000
    137       1.2479      0.00000
    138       1.2674      0.00000
    139       1.2677      0.00000
    140       1.3271      0.00000
    141       1.3913      0.00000
    142       1.4200      0.00000
    143       1.4493      0.00000
    144       1.4968      0.00000
    145       1.5151      0.00000
    146       1.5458      0.00000
    147       1.5732      0.00000
    148       1.6279      0.00000
    149       1.6536      0.00000
    150       1.6790      0.00000
    151       1.7089      0.00000
    152       1.7186      0.00000
    153       1.7346      0.00000
    154       1.7591      0.00000
    155       1.7929      0.00000
    156       1.8059      0.00000
    157       1.8262      0.00000
    158       1.8533      0.00000
    159       1.8690      0.00000
    160       1.8794      0.00000

 k-point     4 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -21.3110      2.00000
      2     -21.3050      2.00000
      3     -21.2951      2.00000
      4     -21.2822      2.00000
      5     -21.2666      2.00000
      6     -21.2501      2.00000
      7     -21.2333      2.00000
      8     -21.2173      2.00000
      9     -21.2034      2.00000
     10     -21.1918      2.00000
     11     -21.1831      2.00000
     12     -21.1776      2.00000
     13     -21.1746      2.00000
     14     -21.1712      2.00000
     15     -21.1656      2.00000
     16     -21.1582      2.00000
     17     -21.1493      2.00000
     18     -21.1399      2.00000
     19     -21.1306      2.00000
     20     -21.1217      2.00000
     21     -21.1144      2.00000
     22     -21.1084      2.00000
     23     -21.1042      2.00000
     24     -21.1015      2.00000
     25     -12.6044      2.00000
     26     -12.6034      2.00000
     27     -12.6014      2.00000
     28     -12.5980      2.00000
     29     -12.5923      2.00000
     30     -12.5848      2.00000
     31     -12.5846      2.00000
     32     -12.5839      2.00000
     33     -12.5823      2.00000
     34     -12.5796      2.00000
     35     -12.5753      2.00000
     36     -12.5750      2.00000
     37     -12.5691      2.00000
     38     -12.5643      2.00000
     39     -12.5617      2.00000
     40     -12.5533      2.00000
     41     -12.5529      2.00000
     42     -12.5449      2.00000
     43     -12.5418      2.00000
     44     -12.5368      2.00000
     45     -12.5326      2.00000
     46     -12.5302      2.00000
     47     -12.5264      2.00000
     48     -12.5257      2.00000
     49      -7.9698      2.00000
     50      -7.9694      2.00000
     51      -7.9651      2.00000
     52      -7.9635      2.00000
     53      -7.9556      2.00000
     54      -7.9550      2.00000
     55      -7.9547      2.00000
     56      -7.9507      2.00000
     57      -7.9400      2.00000
     58      -7.9350      2.00000
     59      -7.9346      2.00000
     60      -7.9331      2.00000
     61      -7.9167      2.00000
     62      -7.9158      2.00000
     63      -7.9098      2.00000
     64      -7.9029      2.00000
     65      -7.8876      2.00000
     66      -7.8569      2.00000
     67      -7.8568      2.00000
     68      -7.8531      2.00000
     69      -7.8291      2.00000
     70      -7.8268      2.00000
     71      -7.8174      2.00000
     72      -7.8050      2.00000
     73      -7.8009      2.00000
     74      -7.7973      2.00000
     75      -7.7939      2.00000
     76      -7.7686      2.00000
     77      -7.7669      2.00000
     78      -7.7531      2.00000
     79      -7.7505      2.00000
     80      -7.7144      2.00000
     81      -7.7022      2.00000
     82      -7.6947      2.00000
     83      -7.6610      2.00000
     84      -7.6607      2.00000
     85      -7.6351      2.00000
     86      -7.6350      2.00000
     87      -7.6267      2.00000
     88      -7.5136      2.00000
     89      -7.3846      2.00000
     90      -7.3175      2.00000
     91      -7.3096      2.00000
     92      -7.2825      2.00000
     93      -7.2483      2.00000
     94      -7.2266      2.00000
     95      -7.1467      2.00000
     96      -7.1130      2.00000
     97      -7.0562      2.00000
     98      -6.9864      2.00000
     99      -6.9659      2.00000
    100      -6.8836      2.00000
    101      -6.8754      2.00000
    102      -6.8145      2.00000
    103      -6.7847      2.00000
    104      -6.7604      2.00000
    105      -6.7225      2.00000
    106      -6.7185      2.00000
    107      -6.7001      2.00000
    108      -6.6921      2.00000
    109      -6.6903      2.00000
    110      -6.6873      2.00000
    111      -6.6835      2.00000
    112      -6.6796      2.00000
    113      -6.6788      2.00000
    114      -6.6742      2.00000
    115      -6.6698      2.00000
    116      -6.6657      2.00000
    117      -6.6625      2.00000
    118      -6.6600      2.00000
    119      -6.6587      2.00000
    120      -6.6569      2.00000
    121       0.3133      0.00000
    122       0.3200      0.00000
    123       0.3354      0.00000
    124       0.3629      0.00000
    125       0.3714      0.00000
    126       0.4192      0.00000
    127       0.4357      0.00000
    128       0.4764      0.00000
    129       0.5375      0.00000
    130       0.5394      0.00000
    131       0.5953      0.00000
    132       0.6360      0.00000
    133       0.6376      0.00000
    134       0.6397      0.00000
    135       0.6475      0.00000
    136       0.6519      0.00000
    137       0.6741      0.00000
    138       0.8371      0.00000
    139       0.9713      0.00000
    140       0.9759      0.00000
    141       1.0206      0.00000
    142       1.0239      0.00000
    143       1.0463      0.00000
    144       1.0667      0.00000
    145       1.0843      0.00000
    146       1.1632      0.00000
    147       1.2264      0.00000
    148       1.2912      0.00000
    149       1.4286      0.00000
    150       1.4325      0.00000
    151       1.5598      0.00000
    152       1.6269      0.00000
    153       1.6692      0.00000
    154       1.7424      0.00000
    155       1.7690      0.00000
    156       1.7715      0.00000
    157       1.7771      0.00000
    158       1.7849      0.00000
    159       1.8018      0.00000
    160       1.8179      0.00000

 k-point     5 :       0.0000    0.2000    0.2000
  band No.  band energies     occupation 
      1     -21.2984      2.00000
      2     -21.2925      2.00000
      3     -21.2830      2.00000
      4     -21.2706      2.00000
      5     -21.2556      2.00000
      6     -21.2396      2.00000
      7     -21.2235      2.00000
      8     -21.2081      2.00000
      9     -21.1947      2.00000
     10     -21.1882      2.00000
     11     -21.1845      2.00000
     12     -21.1836      2.00000
     13     -21.1784      2.00000
     14     -21.1752      2.00000
     15     -21.1704      2.00000
     16     -21.1700      2.00000
     17     -21.1607      2.00000
     18     -21.1505      2.00000
     19     -21.1403      2.00000
     20     -21.1306      2.00000
     21     -21.1226      2.00000
     22     -21.1160      2.00000
     23     -21.1112      2.00000
     24     -21.1082      2.00000
     25     -12.6104      2.00000
     26     -12.6076      2.00000
     27     -12.6034      2.00000
     28     -12.5983      2.00000
     29     -12.5960      2.00000
     30     -12.5929      2.00000
     31     -12.5921      2.00000
     32     -12.5882      2.00000
     33     -12.5852      2.00000
     34     -12.5826      2.00000
     35     -12.5769      2.00000
     36     -12.5764      2.00000
     37     -12.5706      2.00000
     38     -12.5672      2.00000
     39     -12.5646      2.00000
     40     -12.5581      2.00000
     41     -12.5573      2.00000
     42     -12.5517      2.00000
     43     -12.5475      2.00000
     44     -12.5452      2.00000
     45     -12.5399      2.00000
     46     -12.5392      2.00000
     47     -12.5362      2.00000
     48     -12.5336      2.00000
     49      -8.0502      2.00000
     50      -8.0357      2.00000
     51      -8.0147      2.00000
     52      -7.9922      2.00000
     53      -7.9748      2.00000
     54      -7.9737      2.00000
     55      -7.9679      2.00000
     56      -7.9605      2.00000
     57      -7.9568      2.00000
     58      -7.9566      2.00000
     59      -7.9543      2.00000
     60      -7.9520      2.00000
     61      -7.9503      2.00000
     62      -7.9370      2.00000
     63      -7.9367      2.00000
     64      -7.9318      2.00000
     65      -7.9294      2.00000
     66      -7.9058      2.00000
     67      -7.8803      2.00000
     68      -7.8532      2.00000
     69      -7.8327      2.00000
     70      -7.8158      2.00000
     71      -7.8014      2.00000
     72      -7.7871      2.00000
     73      -7.7814      2.00000
     74      -7.7177      2.00000
     75      -7.6735      2.00000
     76      -7.6640      2.00000
     77      -7.6511      2.00000
     78      -7.6376      2.00000
     79      -7.6313      2.00000
     80      -7.6185      2.00000
     81      -7.6121      2.00000
     82      -7.5905      2.00000
     83      -7.5836      2.00000
     84      -7.5517      2.00000
     85      -7.5132      2.00000
     86      -7.4997      2.00000
     87      -7.4758      2.00000
     88      -7.4470      2.00000
     89      -7.3687      2.00000
     90      -7.3284      2.00000
     91      -7.3045      2.00000
     92      -7.2795      2.00000
     93      -7.2440      2.00000
     94      -7.2332      2.00000
     95      -7.1692      2.00000
     96      -7.1006      2.00000
     97      -7.0747      2.00000
     98      -6.9789      2.00000
     99      -6.9783      2.00000
    100      -6.8913      2.00000
    101      -6.8737      2.00000
    102      -6.8174      2.00000
    103      -6.7972      2.00000
    104      -6.7797      2.00000
    105      -6.7752      2.00000
    106      -6.7686      2.00000
    107      -6.7607      2.00000
    108      -6.7593      2.00000
    109      -6.7546      2.00000
    110      -6.7456      2.00000
    111      -6.7375      2.00000
    112      -6.7258      2.00000
    113      -6.7182      2.00000
    114      -6.7160      2.00000
    115      -6.7088      2.00000
    116      -6.7054      2.00000
    117      -6.7035      2.00000
    118      -6.7003      2.00000
    119      -6.6938      2.00000
    120      -6.6718      2.00000
    121       0.3585      0.00000
    122       0.3904      0.00000
    123       0.3983      0.00000
    124       0.4104      0.00000
    125       0.4428      0.00000
    126       0.4657      0.00000
    127       0.4855      0.00000
    128       0.5357      0.00000
    129       0.5612      0.00000
    130       0.5869      0.00000
    131       0.6220      0.00000
    132       0.6241      0.00000
    133       0.6369      0.00000
    134       0.6487      0.00000
    135       0.6847      0.00000
    136       0.6851      0.00000
    137       0.7220      0.00000
    138       0.8335      0.00000
    139       0.8363      0.00000
    140       0.9004      0.00000
    141       0.9738      0.00000
    142       1.0026      0.00000
    143       1.0487      0.00000
    144       1.1165      0.00000
    145       1.1630      0.00000
    146       1.1830      0.00000
    147       1.2143      0.00000
    148       1.3168      0.00000
    149       1.3611      0.00000
    150       1.4433      0.00000
    151       1.5168      0.00000
    152       1.5696      0.00000
    153       1.5984      0.00000
    154       1.6043      0.00000
    155       1.6157      0.00000
    156       1.6209      0.00000
    157       1.6359      0.00000
    158       1.6518      0.00000
    159       1.6706      0.00000
    160       1.6940      0.00000

 k-point     6 :       0.0000    0.4000    0.2000
  band No.  band energies     occupation 
      1     -21.2650      2.00000
      2     -21.2598      2.00000
      3     -21.2512      2.00000
      4     -21.2400      2.00000
      5     -21.2265      2.00000
      6     -21.2230      2.00000
      7     -21.2186      2.00000
      8     -21.2122      2.00000
      9     -21.2113      2.00000
     10     -21.2018      2.00000
     11     -21.1977      2.00000
     12     -21.1903      2.00000
     13     -21.1839      2.00000
     14     -21.1781      2.00000
     15     -21.1721      2.00000
     16     -21.1659      2.00000
     17     -21.1622      2.00000
     18     -21.1549      2.00000
     19     -21.1543      2.00000
     20     -21.1503      2.00000
     21     -21.1445      2.00000
     22     -21.1363      2.00000
     23     -21.1303      2.00000
     24     -21.1266      2.00000
     25     -12.6163      2.00000
     26     -12.6123      2.00000
     27     -12.6111      2.00000
     28     -12.6070      2.00000
     29     -12.6061      2.00000
     30     -12.6006      2.00000
     31     -12.5987      2.00000
     32     -12.5927      2.00000
     33     -12.5905      2.00000
     34     -12.5839      2.00000
     35     -12.5830      2.00000
     36     -12.5761      2.00000
     37     -12.5760      2.00000
     38     -12.5698      2.00000
     39     -12.5691      2.00000
     40     -12.5637      2.00000
     41     -12.5637      2.00000
     42     -12.5602      2.00000
     43     -12.5577      2.00000
     44     -12.5576      2.00000
     45     -12.5563      2.00000
     46     -12.5554      2.00000
     47     -12.5523      2.00000
     48     -12.5486      2.00000
     49      -8.0638      2.00000
     50      -8.0476      2.00000
     51      -8.0229      2.00000
     52      -8.0206      2.00000
     53      -8.0024      2.00000
     54      -7.9937      2.00000
     55      -7.9816      2.00000
     56      -7.9743      2.00000
     57      -7.9717      2.00000
     58      -7.9658      2.00000
     59      -7.9651      2.00000
     60      -7.9578      2.00000
     61      -7.9491      2.00000
     62      -7.9459      2.00000
     63      -7.9400      2.00000
     64      -7.9395      2.00000
     65      -7.9323      2.00000
     66      -7.9297      2.00000
     67      -7.9237      2.00000
     68      -7.9046      2.00000
     69      -7.8958      2.00000
     70      -7.8778      2.00000
     71      -7.8667      2.00000
     72      -7.8563      2.00000
     73      -7.7654      2.00000
     74      -7.6781      2.00000
     75      -7.6586      2.00000
     76      -7.5875      2.00000
     77      -7.5702      2.00000
     78      -7.4903      2.00000
     79      -7.4485      2.00000
     80      -7.3797      2.00000
     81      -7.3604      2.00000
     82      -7.3512      2.00000
     83      -7.3359      2.00000
     84      -7.3191      2.00000
     85      -7.3165      2.00000
     86      -7.2881      2.00000
     87      -7.2559      2.00000
     88      -7.2504      2.00000
     89      -7.2228      2.00000
     90      -7.1907      2.00000
     91      -7.1900      2.00000
     92      -7.1637      2.00000
     93      -7.1485      2.00000
     94      -7.1212      2.00000
     95      -7.1008      2.00000
     96      -7.0943      2.00000
     97      -7.0754      2.00000
     98      -7.0369      2.00000
     99      -7.0199      2.00000
    100      -7.0135      2.00000
    101      -7.0038      2.00000
    102      -6.9940      2.00000
    103      -6.9742      2.00000
    104      -6.9548      2.00000
    105      -6.9363      2.00000
    106      -6.9301      2.00000
    107      -6.9133      2.00000
    108      -6.9097      2.00000
    109      -6.8910      2.00000
    110      -6.8751      2.00000
    111      -6.8630      2.00000
    112      -6.8553      2.00000
    113      -6.8413      2.00000
    114      -6.8277      2.00000
    115      -6.7647      2.00000
    116      -6.7599      2.00000
    117      -6.7113      2.00000
    118      -6.7086      2.00000
    119      -6.6822      2.00000
    120      -6.6747      2.00000
    121       0.4665      0.00000
    122       0.4957      0.00000
    123       0.5437      0.00000
    124       0.5942      0.00000
    125       0.6002      0.00000
    126       0.6084      0.00000
    127       0.6099      0.00000
    128       0.6177      0.00000
    129       0.6261      0.00000
    130       0.6358      0.00000
    131       0.6598      0.00000
    132       0.6933      0.00000
    133       0.6954      0.00000
    134       0.7383      0.00000
    135       0.7820      0.00000
    136       0.7901      0.00000
    137       0.8174      0.00000
    138       0.8841      0.00000
    139       0.8894      0.00000
    140       0.8929      0.00000
    141       0.9441      0.00000
    142       0.9915      0.00000
    143       1.0001      0.00000
    144       1.0714      0.00000
    145       1.0788      0.00000
    146       1.1509      0.00000
    147       1.1511      0.00000
    148       1.2027      0.00000
    149       1.2284      0.00000
    150       1.2318      0.00000
    151       1.2369      0.00000
    152       1.2476      0.00000
    153       1.2661      0.00000
    154       1.2950      0.00000
    155       1.3082      0.00000
    156       1.3338      0.00000
    157       1.3826      0.00000
    158       1.3895      0.00000
    159       1.4399      0.00000
    160       1.4919      0.00000

 k-point     7 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -21.2174      2.00000
      2     -21.2140      2.00000
      3     -21.2085      2.00000
      4     -21.2014      2.00000
      5     -21.1926      2.00000
      6     -21.1835      2.00000
      7     -21.1745      2.00000
      8     -21.1659      2.00000
      9     -21.1589      2.00000
     10     -21.1532      2.00000
     11     -21.1492      2.00000
     12     -21.1467      2.00000
     13     -21.1458      2.00000
     14     -21.1453      2.00000
     15     -21.1444      2.00000
     16     -21.1434      2.00000
     17     -21.1417      2.00000
     18     -21.1404      2.00000
     19     -21.1392      2.00000
     20     -21.1378      2.00000
     21     -21.1370      2.00000
     22     -21.1364      2.00000
     23     -21.1305      2.00000
     24     -21.1297      2.00000
     25     -12.9475      2.00000
     26     -12.9469      2.00000
     27     -12.9453      2.00000
     28     -12.9450      2.00000
     29     -12.9447      2.00000
     30     -12.9435      2.00000
     31     -12.9423      2.00000
     32     -12.9411      2.00000
     33     -12.9371      2.00000
     34     -12.9366      2.00000
     35     -12.9302      2.00000
     36     -12.9302      2.00000
     37     -12.9220      2.00000
     38     -12.9215      2.00000
     39     -12.9122      2.00000
     40     -12.9115      2.00000
     41     -12.9020      2.00000
     42     -12.9014      2.00000
     43     -12.8921      2.00000
     44     -12.8916      2.00000
     45     -12.8837      2.00000
     46     -12.8835      2.00000
     47     -12.8781      2.00000
     48     -12.8780      2.00000
     49      -7.5529      2.00000
     50      -7.5491      2.00000
     51      -7.5374      2.00000
     52      -7.5234      2.00000
     53      -7.5129      2.00000
     54      -7.4848      2.00000
     55      -7.4815      2.00000
     56      -7.4462      2.00000
     57      -7.4388      2.00000
     58      -7.4129      2.00000
     59      -7.3905      2.00000
     60      -7.3889      2.00000
     61      -7.3775      2.00000
     62      -7.3712      2.00000
     63      -7.3642      2.00000
     64      -7.3573      2.00000
     65      -7.3560      2.00000
     66      -7.3438      2.00000
     67      -7.3000      2.00000
     68      -7.2687      2.00000
     69      -7.2686      2.00000
     70      -7.2594      2.00000
     71      -7.2503      2.00000
     72      -7.2486      2.00000
     73      -7.2272      2.00000
     74      -7.2225      2.00000
     75      -7.2217      2.00000
     76      -7.2047      2.00000
     77      -7.2017      2.00000
     78      -7.1964      2.00000
     79      -7.1880      2.00000
     80      -7.1840      2.00000
     81      -7.1622      2.00000
     82      -7.1604      2.00000
     83      -7.1437      2.00000
     84      -7.1381      2.00000
     85      -7.1352      2.00000
     86      -7.1268      2.00000
     87      -7.1089      2.00000
     88      -7.0820      2.00000
     89      -7.0711      2.00000
     90      -7.0649      2.00000
     91      -7.0486      2.00000
     92      -7.0465      2.00000
     93      -7.0429      2.00000
     94      -7.0368      2.00000
     95      -7.0343      2.00000
     96      -7.0179      2.00000
     97      -7.0135      2.00000
     98      -7.0116      2.00000
     99      -7.0080      2.00000
    100      -6.9947      2.00000
    101      -6.9822      2.00000
    102      -6.9790      2.00000
    103      -6.9759      2.00000
    104      -6.9659      2.00000
    105      -6.9570      2.00000
    106      -6.9500      2.00000
    107      -6.9486      2.00000
    108      -6.9425      2.00000
    109      -6.9419      2.00000
    110      -6.9385      2.00000
    111      -6.9327      2.00000
    112      -6.9309      2.00000
    113      -6.9304      2.00000
    114      -6.9302      2.00000
    115      -6.9233      2.00000
    116      -6.8973      2.00000
    117      -6.8703      2.00000
    118      -6.8477      2.00000
    119      -6.8312      2.00000
    120      -6.8211      2.00000
    121       0.2663      0.00000
    122       0.2676      0.00000
    123       0.2694      0.00000
    124       0.2772      0.00000
    125       0.2816      0.00000
    126       0.2955      0.00000
    127       0.3175      0.00000
    128       0.3257      0.00000
    129       0.3675      0.00000
    130       0.3822      0.00000
    131       0.4196      0.00000
    132       0.4726      0.00000
    133       0.4795      0.00000
    134       0.4825      0.00000
    135       0.4890      0.00000
    136       0.5152      0.00000
    137       0.5345      0.00000
    138       0.5587      0.00000
    139       0.5654      0.00000
    140       0.5898      0.00000
    141       0.6043      0.00000
    142       0.6073      0.00000
    143       0.6366      0.00000
    144       0.6426      0.00000
    145       0.6705      0.00000
    146       0.7257      0.00000
    147       0.7566      0.00000
    148       0.7585      0.00000
    149       0.8125      0.00000
    150       0.8379      0.00000
    151       0.8929      0.00000
    152       0.8947      0.00000
    153       0.9106      0.00000
    154       0.9128      0.00000
    155       0.9134      0.00000
    156       0.9177      0.00000
    157       0.9289      0.00000
    158       0.9498      0.00000
    159       0.9568      0.00000
    160       0.9801      0.00000

 k-point     8 :       0.0000    0.2000    0.4000
  band No.  band energies     occupation 
      1     -21.2109      2.00000
      2     -21.2078      2.00000
      3     -21.2026      2.00000
      4     -21.1959      2.00000
      5     -21.1876      2.00000
      6     -21.1791      2.00000
      7     -21.1707      2.00000
      8     -21.1626      2.00000
      9     -21.1561      2.00000
     10     -21.1543      2.00000
     11     -21.1533      2.00000
     12     -21.1517      2.00000
     13     -21.1509      2.00000
     14     -21.1497      2.00000
     15     -21.1472      2.00000
     16     -21.1469      2.00000
     17     -21.1450      2.00000
     18     -21.1442      2.00000
     19     -21.1415      2.00000
     20     -21.1387      2.00000
     21     -21.1367      2.00000
     22     -21.1351      2.00000
     23     -21.1325      2.00000
     24     -21.1317      2.00000
     25     -12.9590      2.00000
     26     -12.9573      2.00000
     27     -12.9555      2.00000
     28     -12.9539      2.00000
     29     -12.9503      2.00000
     30     -12.9488      2.00000
     31     -12.9442      2.00000
     32     -12.9430      2.00000
     33     -12.9376      2.00000
     34     -12.9368      2.00000
     35     -12.9312      2.00000
     36     -12.9309      2.00000
     37     -12.9242      2.00000
     38     -12.9241      2.00000
     39     -12.9163      2.00000
     40     -12.9160      2.00000
     41     -12.9079      2.00000
     42     -12.9076      2.00000
     43     -12.8995      2.00000
     44     -12.8993      2.00000
     45     -12.8924      2.00000
     46     -12.8923      2.00000
     47     -12.8877      2.00000
     48     -12.8874      2.00000
     49      -7.5210      2.00000
     50      -7.5083      2.00000
     51      -7.5007      2.00000
     52      -7.4968      2.00000
     53      -7.4796      2.00000
     54      -7.4710      2.00000
     55      -7.4601      2.00000
     56      -7.4451      2.00000
     57      -7.4422      2.00000
     58      -7.4363      2.00000
     59      -7.4344      2.00000
     60      -7.4177      2.00000
     61      -7.4005      2.00000
     62      -7.3946      2.00000
     63      -7.3671      2.00000
     64      -7.3651      2.00000
     65      -7.3371      2.00000
     66      -7.3300      2.00000
     67      -7.3066      2.00000
     68      -7.2952      2.00000
     69      -7.2781      2.00000
     70      -7.2615      2.00000
     71      -7.2558      2.00000
     72      -7.2342      2.00000
     73      -7.2308      2.00000
     74      -7.2064      2.00000
     75      -7.2062      2.00000
     76      -7.1996      2.00000
     77      -7.1892      2.00000
     78      -7.1786      2.00000
     79      -7.1722      2.00000
     80      -7.1666      2.00000
     81      -7.1524      2.00000
     82      -7.1506      2.00000
     83      -7.1349      2.00000
     84      -7.1276      2.00000
     85      -7.1126      2.00000
     86      -7.1077      2.00000
     87      -7.0951      2.00000
     88      -7.0789      2.00000
     89      -7.0653      2.00000
     90      -7.0512      2.00000
     91      -7.0494      2.00000
     92      -7.0448      2.00000
     93      -7.0292      2.00000
     94      -7.0214      2.00000
     95      -7.0193      2.00000
     96      -7.0008      2.00000
     97      -6.9917      2.00000
     98      -6.9872      2.00000
     99      -6.9858      2.00000
    100      -6.9827      2.00000
    101      -6.9763      2.00000
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    103      -6.9641      2.00000
    104      -6.9611      2.00000
    105      -6.9526      2.00000
    106      -6.9494      2.00000
    107      -6.9461      2.00000
    108      -6.9353      2.00000
    109      -6.9260      2.00000
    110      -6.9149      2.00000
    111      -6.9100      2.00000
    112      -6.9045      2.00000
    113      -6.8944      2.00000
    114      -6.8892      2.00000
    115      -6.8827      2.00000
    116      -6.8746      2.00000
    117      -6.8647      2.00000
    118      -6.8554      2.00000
    119      -6.8438      2.00000
    120      -6.8348      2.00000
    121       0.1525      0.00000
    122       0.1580      0.00000
    123       0.1802      0.00000
    124       0.1915      0.00000
    125       0.2166      0.00000
    126       0.2498      0.00000
    127       0.2658      0.00000
    128       0.3156      0.00000
    129       0.3240      0.00000
    130       0.3513      0.00000
    131       0.3688      0.00000
    132       0.3710      0.00000
    133       0.3877      0.00000
    134       0.3949      0.00000
    135       0.4201      0.00000
    136       0.4276      0.00000
    137       0.4765      0.00000
    138       0.5146      0.00000
    139       0.5188      0.00000
    140       0.5587      0.00000
    141       0.5949      0.00000
    142       0.6036      0.00000
    143       0.6099      0.00000
    144       0.6292      0.00000
    145       0.6546      0.00000
    146       0.7199      0.00000
    147       0.7487      0.00000
    148       0.7547      0.00000
    149       0.7842      0.00000
    150       0.7891      0.00000
    151       0.8031      0.00000
    152       0.8181      0.00000
    153       0.8290      0.00000
    154       0.8301      0.00000
    155       0.8460      0.00000
    156       0.8490      0.00000
    157       0.8776      0.00000
    158       0.8957      0.00000
    159       0.8999      0.00000
    160       0.9017      0.00000

 k-point     9 :       0.0000    0.4000    0.4000
  band No.  band energies     occupation 
      1     -21.1939      2.00000
      2     -21.1914      2.00000
      3     -21.1871      2.00000
      4     -21.1816      2.00000
      5     -21.1748      2.00000
      6     -21.1727      2.00000
      7     -21.1709      2.00000
      8     -21.1680      2.00000
      9     -21.1679      2.00000
     10     -21.1642      2.00000
     11     -21.1609      2.00000
     12     -21.1593      2.00000
     13     -21.1545      2.00000
     14     -21.1543      2.00000
     15     -21.1496      2.00000
     16     -21.1490      2.00000
     17     -21.1449      2.00000
     18     -21.1449      2.00000
     19     -21.1422      2.00000
     20     -21.1411      2.00000
     21     -21.1406      2.00000
     22     -21.1383      2.00000
     23     -21.1366      2.00000
     24     -21.1359      2.00000
     25     -12.9718      2.00000
     26     -12.9711      2.00000
     27     -12.9670      2.00000
     28     -12.9664      2.00000
     29     -12.9597      2.00000
     30     -12.9591      2.00000
     31     -12.9508      2.00000
     32     -12.9503      2.00000
     33     -12.9412      2.00000
     34     -12.9408      2.00000
     35     -12.9326      2.00000
     36     -12.9324      2.00000
     37     -12.9254      2.00000
     38     -12.9254      2.00000
     39     -12.9201      2.00000
     40     -12.9199      2.00000
     41     -12.9162      2.00000
     42     -12.9161      2.00000
     43     -12.9124      2.00000
     44     -12.9123      2.00000
     45     -12.9091      2.00000
     46     -12.9087      2.00000
     47     -12.9066      2.00000
     48     -12.9060      2.00000
     49      -7.4539      2.00000
     50      -7.4501      2.00000
     51      -7.4459      2.00000
     52      -7.4424      2.00000
     53      -7.4406      2.00000
     54      -7.4400      2.00000
     55      -7.4360      2.00000
     56      -7.4319      2.00000
     57      -7.4258      2.00000
     58      -7.4232      2.00000
     59      -7.4192      2.00000
     60      -7.4084      2.00000
     61      -7.4053      2.00000
     62      -7.4033      2.00000
     63      -7.3922      2.00000
     64      -7.3905      2.00000
     65      -7.3838      2.00000
     66      -7.3708      2.00000
     67      -7.3599      2.00000
     68      -7.3350      2.00000
     69      -7.3148      2.00000
     70      -7.3116      2.00000
     71      -7.2928      2.00000
     72      -7.2845      2.00000
     73      -7.2722      2.00000
     74      -7.2627      2.00000
     75      -7.2358      2.00000
     76      -7.2335      2.00000
     77      -7.1875      2.00000
     78      -7.1836      2.00000
     79      -7.1365      2.00000
     80      -7.1328      2.00000
     81      -7.1017      2.00000
     82      -7.0781      2.00000
     83      -7.0728      2.00000
     84      -7.0410      2.00000
     85      -7.0337      2.00000
     86      -7.0321      2.00000
     87      -7.0223      2.00000
     88      -7.0113      2.00000
     89      -7.0022      2.00000
     90      -7.0005      2.00000
     91      -6.9990      2.00000
     92      -6.9901      2.00000
     93      -6.9879      2.00000
     94      -6.9788      2.00000
     95      -6.9777      2.00000
     96      -6.9739      2.00000
     97      -6.9685      2.00000
     98      -6.9646      2.00000
     99      -6.9609      2.00000
    100      -6.9596      2.00000
    101      -6.9532      2.00000
    102      -6.9524      2.00000
    103      -6.9424      2.00000
    104      -6.9409      2.00000
    105      -6.9349      2.00000
    106      -6.9344      2.00000
    107      -6.9288      2.00000
    108      -6.9210      2.00000
    109      -6.9134      2.00000
    110      -6.9119      2.00000
    111      -6.9078      2.00000
    112      -6.8984      2.00000
    113      -6.8908      2.00000
    114      -6.8851      2.00000
    115      -6.8845      2.00000
    116      -6.8730      2.00000
    117      -6.8652      2.00000
    118      -6.8634      2.00000
    119      -6.8560      2.00000
    120      -6.8500      2.00000
    121       0.0033      0.00000
    122       0.0251      0.00000
    123       0.0457      0.00000
    124       0.0752      0.00000
    125       0.1110      0.00000
    126       0.1532      0.00000
    127       0.1912      0.00000
    128       0.2340      0.00000
    129       0.2501      0.00000
    130       0.2680      0.00000
    131       0.2793      0.00000
    132       0.2978      0.00000
    133       0.3216      0.00000
    134       0.3289      0.00000
    135       0.3590      0.00000
    136       0.3609      0.00000
    137       0.3773      0.00000
    138       0.3907      0.00000
    139       0.4188      0.00000
    140       0.4427      0.00000
    141       0.4659      0.00000
    142       0.4790      0.00000
    143       0.5413      0.00000
    144       0.5616      0.00000
    145       0.5757      0.00000
    146       0.5796      0.00000
    147       0.5851      0.00000
    148       0.6004      0.00000
    149       0.6226      0.00000
    150       0.6308      0.00000
    151       0.6509      0.00000
    152       0.6758      0.00000
    153       0.6897      0.00000
    154       0.7123      0.00000
    155       0.7638      0.00000
    156       0.7679      0.00000
    157       0.8363      0.00000
    158       0.8378      0.00000
    159       0.9013      0.00000
    160       0.9328      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
 10.240  13.618  -0.000  -0.005  -0.000   0.000   0.019  -0.000
 13.618  18.109  -0.000  -0.006  -0.000   0.000   0.025  -0.000
 -0.000  -0.000  -4.349   0.000   0.000   8.507  -0.000  -0.000
 -0.005  -0.006   0.000  -4.379   0.000  -0.000   8.553  -0.000
 -0.000  -0.000   0.000   0.000  -4.349  -0.000  -0.000   8.507
  0.000   0.000   8.507  -0.000  -0.000 -18.777   0.000   0.000
  0.019   0.025  -0.000   8.553  -0.000   0.000 -18.842   0.000
 -0.000  -0.000  -0.000  -0.000   8.507   0.000   0.000 -18.777
 total augmentation occupancy for first ion, spin component:           1
  8.571  -3.830  -0.001  -1.188  -0.001  -0.000  -0.224  -0.000
 -3.830   1.836   0.001   0.764   0.001  -0.000   0.136  -0.000
 -0.001   0.001   1.176  -0.000   0.001   0.073  -0.000   0.000
 -1.188   0.764  -0.000   2.363  -0.000  -0.000   0.247  -0.000
 -0.001   0.001   0.001  -0.000   1.178   0.000  -0.000   0.073
 -0.000  -0.000   0.073  -0.000   0.000   0.004  -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   0.004


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


    CHARGE:  cpu time      3.6989: real time      3.7346
    FORLOC:  cpu time      0.3558: real time      0.3581
    FORNL :  cpu time     16.7677: real time     16.9374
    STRESS:  cpu time     77.0773: real time     77.8724
    FORCOR:  cpu time      1.1914: real time      1.2001
    FORHAR:  cpu time      0.5845: real time      0.5890
    MIXING:  cpu time      0.0396: real time      0.0398
    OFIELD:  cpu time      0.0001: real time      0.0002

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

         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)   -4.75509

 E6    (eV) :    -3.5536
 E8    (eV) :    -1.2015
 % E8        : 25.27
    FORVDW:  cpu time      0.4552: real time      0.4583

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   126.22671   126.22671   126.22671
  Ewald  -61855.31946 53338.99293347160.20453************     0.00000     0.00000
  Hartree-56780.91395 58109.45875346233.20798************    -0.00000     0.00000
  E(xc)    -940.44863  -939.90623  -904.66145    -0.09018    -0.00000    -0.00000
  Local  115574.88885************************678081.34658     0.00000    -0.00000
  n-local  -334.49659  -334.59639  -463.06880     0.05329     0.44400    -0.38058
  augment    14.33531    14.38623    12.81097    -0.01026     0.00000    -0.00002
  Kinetic  4201.66630  4200.94666  3468.01987    -0.19475    -2.41456     2.10085
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -5.85724    -5.81167    -5.29590     0.19894    -0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total       0.08131     0.15226     0.05291    -0.00688     0.00000     0.00000
  in kB       0.06412     0.12007     0.04172    -0.00543     0.00000     0.00000
  external pressure =        0.08 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     2031.64
      direct lattice vectors                 reciprocal lattice vectors
   100.588068473  0.000000000  0.000000000     0.009941537  0.008399134  0.000000000
    -4.018630062  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
   100.588068473  6.226931364  4.246223031     0.013014592  0.210234001  0.235503409


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.120E+04 0.101E+04 -.135E+03   -.120E+04 -.101E+04 0.141E+03   -.223E-01 -.230E-01 -.680E+01   -.303E-02 -.266E-02 0.146E-02
   -.980E+03 -.828E+03 -.133E+03   0.980E+03 0.828E+03 0.140E+03   0.173E-03 0.238E-03 -.686E+01   -.106E-02 -.672E-03 0.139E-02
   -.120E+04 -.101E+04 -.135E+03   0.120E+04 0.101E+04 0.141E+03   0.223E-01 0.230E-01 -.680E+01   0.479E-02 0.389E-02 0.145E-02
   -.109E+03 -.920E+02 -.133E+03   0.109E+03 0.920E+02 0.140E+03   0.574E-04 0.332E-04 -.686E+01   0.546E-03 0.174E-03 -.864E-03
   0.109E+03 0.920E+02 -.133E+03   -.109E+03 -.920E+02 0.140E+03   -.574E-04 -.332E-04 -.686E+01   0.994E-03 0.868E-03 -.862E-03
   0.327E+03 0.276E+03 -.133E+03   -.327E+03 -.276E+03 0.140E+03   -.359E-05 0.331E-05 -.686E+01   -.171E-02 -.119E-02 -.495E-03
   -.327E+03 -.276E+03 -.133E+03   0.327E+03 0.276E+03 0.140E+03   0.359E-05 -.331E-05 -.686E+01   -.165E-02 -.119E-02 -.495E-03
   0.327E+03 0.276E+03 -.133E+03   -.327E+03 -.276E+03 0.140E+03   -.359E-05 0.331E-05 -.686E+01   -.171E-02 -.119E-02 -.495E-03
   0.544E+03 0.460E+03 -.133E+03   -.544E+03 -.460E+03 0.140E+03   0.390E-04 0.332E-04 -.686E+01   0.493E-03 0.236E-03 -.781E-03
   -.327E+03 -.276E+03 -.133E+03   0.327E+03 0.276E+03 0.140E+03   0.359E-05 -.331E-05 -.686E+01   -.165E-02 -.119E-02 -.495E-03
   0.109E+03 0.920E+02 -.133E+03   -.109E+03 -.920E+02 0.140E+03   -.574E-04 -.332E-04 -.686E+01   0.994E-03 0.868E-03 -.862E-03
   0.544E+03 0.460E+03 -.133E+03   -.544E+03 -.460E+03 0.140E+03   0.390E-04 0.332E-04 -.686E+01   0.493E-03 0.236E-03 -.781E-03
   -.544E+03 -.460E+03 -.133E+03   0.544E+03 0.460E+03 0.140E+03   -.390E-04 -.332E-04 -.686E+01   0.106E-02 0.816E-03 -.779E-03
   -.120E+04 -.101E+04 -.135E+03   0.120E+04 0.101E+04 0.141E+03   0.223E-01 0.230E-01 -.680E+01   0.479E-02 0.389E-02 0.145E-02
   0.980E+03 0.828E+03 -.133E+03   -.980E+03 -.828E+03 0.140E+03   -.173E-03 -.238E-03 -.686E+01   -.195E-02 -.141E-02 0.138E-02
   -.762E+03 -.644E+03 -.133E+03   0.762E+03 0.644E+03 0.140E+03   0.514E-04 0.286E-04 -.686E+01   0.234E-05 -.197E-03 -.128E-03
   -.544E+03 -.460E+03 -.133E+03   0.544E+03 0.460E+03 0.140E+03   -.390E-04 -.332E-04 -.686E+01   0.106E-02 0.816E-03 -.779E-03
   -.762E+03 -.644E+03 -.133E+03   0.762E+03 0.644E+03 0.140E+03   0.514E-04 0.286E-04 -.686E+01   0.234E-05 -.197E-03 -.128E-03
   0.980E+03 0.828E+03 -.133E+03   -.980E+03 -.828E+03 0.140E+03   -.173E-03 -.238E-03 -.686E+01   -.195E-02 -.141E-02 0.138E-02
   0.762E+03 0.644E+03 -.133E+03   -.762E+03 -.644E+03 0.140E+03   -.514E-04 -.286E-04 -.686E+01   0.162E-02 0.131E-02 -.128E-03
   -.109E+03 -.920E+02 -.133E+03   0.109E+03 0.920E+02 0.140E+03   0.574E-04 0.332E-04 -.686E+01   0.546E-03 0.174E-03 -.864E-03
   0.762E+03 0.644E+03 -.133E+03   -.762E+03 -.644E+03 0.140E+03   -.514E-04 -.286E-04 -.686E+01   0.162E-02 0.131E-02 -.128E-03
   -.980E+03 -.828E+03 -.133E+03   0.980E+03 0.828E+03 0.140E+03   0.173E-03 0.238E-03 -.686E+01   -.106E-02 -.672E-03 0.139E-02
   0.120E+04 0.101E+04 -.135E+03   -.120E+04 -.101E+04 0.141E+03   -.223E-01 -.230E-01 -.680E+01   -.303E-02 -.266E-02 0.146E-02
   -.816E+02 -.690E+02 -.325E+02   0.816E+02 0.690E+02 0.385E+02   -.445E-05 0.179E-05 -.603E+01   -.361E-03 -.297E-03 -.380E-04
   -.191E+03 -.161E+03 -.325E+02   0.191E+03 0.161E+03 0.385E+02   0.162E-04 0.166E-04 -.603E+01   -.487E-04 -.608E-04 -.113E-03
   -.136E+03 -.115E+03 -.325E+02   0.136E+03 0.115E+03 0.385E+02   -.988E-05 -.364E-05 -.603E+01   0.256E-03 0.213E-03 -.251E-03
   -.272E+02 -.230E+02 -.325E+02   0.272E+02 0.230E+02 0.385E+02   0.402E-05 0.736E-05 -.603E+01   0.664E-04 0.351E-04 -.232E-03
   -.136E+03 -.115E+03 -.325E+02   0.136E+03 0.115E+03 0.385E+02   -.988E-05 -.364E-05 -.603E+01   0.256E-03 0.213E-03 -.251E-03
   -.816E+02 -.690E+02 -.325E+02   0.816E+02 0.690E+02 0.385E+02   -.445E-05 0.179E-05 -.603E+01   -.361E-03 -.297E-03 -.380E-04
   -.245E+03 -.207E+03 -.325E+02   0.245E+03 0.207E+03 0.385E+02   0.337E-04 0.416E-04 -.603E+01   -.215E-03 -.173E-03 0.383E-03
   -.272E+02 -.230E+02 -.325E+02   0.272E+02 0.230E+02 0.385E+02   0.402E-05 0.736E-05 -.603E+01   0.664E-04 0.351E-04 -.232E-03
   0.816E+02 0.690E+02 -.325E+02   -.816E+02 -.690E+02 0.385E+02   0.445E-05 -.179E-05 -.603E+01   -.372E-03 -.298E-03 -.380E-04
   0.272E+02 0.230E+02 -.325E+02   -.272E+02 -.230E+02 0.385E+02   -.402E-05 -.736E-05 -.603E+01   0.261E-03 0.225E-03 -.221E-03
   0.300E+03 0.254E+03 -.327E+02   -.300E+03 -.254E+03 0.388E+02   -.603E-02 -.933E-02 -.603E+01   -.806E-03 -.688E-03 0.405E-03
   0.245E+03 0.207E+03 -.325E+02   -.245E+03 -.207E+03 0.385E+02   -.337E-04 -.416E-04 -.603E+01   -.432E-03 -.349E-03 0.381E-03
   -.191E+03 -.161E+03 -.325E+02   0.191E+03 0.161E+03 0.385E+02   0.162E-04 0.166E-04 -.603E+01   -.487E-04 -.608E-04 -.113E-03
   -.245E+03 -.207E+03 -.325E+02   0.245E+03 0.207E+03 0.385E+02   0.337E-04 0.416E-04 -.603E+01   -.215E-03 -.173E-03 0.383E-03
   -.300E+03 -.254E+03 -.327E+02   0.300E+03 0.254E+03 0.388E+02   0.603E-02 0.933E-02 -.603E+01   0.118E-02 0.990E-03 0.409E-03
   0.816E+02 0.690E+02 -.325E+02   -.816E+02 -.690E+02 0.385E+02   0.445E-05 -.179E-05 -.603E+01   -.372E-03 -.298E-03 -.380E-04
   0.136E+03 0.115E+03 -.325E+02   -.136E+03 -.115E+03 0.385E+02   0.988E-05 0.364E-05 -.603E+01   0.742E-04 0.499E-04 -.262E-03
   0.300E+03 0.254E+03 -.327E+02   -.300E+03 -.254E+03 0.388E+02   -.603E-02 -.933E-02 -.603E+01   -.806E-03 -.688E-03 0.405E-03
   0.272E+02 0.230E+02 -.325E+02   -.272E+02 -.230E+02 0.385E+02   -.402E-05 -.736E-05 -.603E+01   0.261E-03 0.225E-03 -.221E-03
   0.136E+03 0.115E+03 -.325E+02   -.136E+03 -.115E+03 0.385E+02   0.988E-05 0.364E-05 -.603E+01   0.742E-04 0.499E-04 -.262E-03
   0.191E+03 0.161E+03 -.325E+02   -.191E+03 -.161E+03 0.385E+02   -.162E-04 -.166E-04 -.603E+01   0.398E-03 0.340E-03 -.103E-03
   0.191E+03 0.161E+03 -.325E+02   -.191E+03 -.161E+03 0.385E+02   -.162E-04 -.166E-04 -.603E+01   0.398E-03 0.340E-03 -.103E-03
   0.245E+03 0.207E+03 -.325E+02   -.245E+03 -.207E+03 0.385E+02   -.337E-04 -.416E-04 -.603E+01   -.432E-03 -.349E-03 0.381E-03
   -.300E+03 -.254E+03 -.327E+02   0.300E+03 0.254E+03 0.388E+02   0.603E-02 0.933E-02 -.603E+01   0.118E-02 0.990E-03 0.409E-03
   -.150E+04 -.126E+04 0.143E+03   0.150E+04 0.126E+04 -.180E+03   -.126E-01 -.536E-01 0.373E+02   0.615E-02 0.490E-02 -.222E-02
   -.953E+03 -.805E+03 0.141E+03   0.953E+03 0.805E+03 -.179E+03   0.205E-03 0.202E-03 0.372E+02   0.211E-03 -.223E-03 0.428E-03
   -.122E+04 -.103E+04 0.141E+03   0.122E+04 0.103E+04 -.179E+03   -.521E-03 -.331E-03 0.372E+02   -.157E-02 -.909E-03 -.214E-02
   -.122E+04 -.103E+04 0.141E+03   0.122E+04 0.103E+04 -.179E+03   -.521E-03 -.331E-03 0.372E+02   -.157E-02 -.909E-03 -.214E-02
   -.953E+03 -.805E+03 0.141E+03   0.953E+03 0.805E+03 -.179E+03   0.205E-03 0.202E-03 0.372E+02   0.211E-03 -.223E-03 0.428E-03
   -.136E+03 -.115E+03 0.141E+03   0.136E+03 0.115E+03 -.179E+03   0.970E-04 0.121E-03 0.372E+02   0.993E-03 0.255E-03 0.127E-02
   -.680E+03 -.575E+03 0.141E+03   0.680E+03 0.575E+03 -.179E+03   -.121E-03 -.779E-04 0.372E+02   0.142E-02 0.105E-02 0.133E-02
   0.150E+04 0.126E+04 0.143E+03   -.150E+04 -.126E+04 -.180E+03   0.126E-01 0.536E-01 0.373E+02   -.361E-02 -.325E-02 -.222E-02
   0.122E+04 0.103E+04 0.141E+03   -.122E+04 -.103E+04 -.179E+03   0.521E-03 0.331E-03 0.372E+02   -.272E-02 -.182E-02 -.214E-02
   0.122E+04 0.103E+04 0.141E+03   -.122E+04 -.103E+04 -.179E+03   0.521E-03 0.331E-03 0.372E+02   -.272E-02 -.182E-02 -.214E-02
   0.953E+03 0.805E+03 0.141E+03   -.953E+03 -.805E+03 -.179E+03   -.205E-03 -.202E-03 0.372E+02   0.211E-02 0.168E-02 0.428E-03
   0.953E+03 0.805E+03 0.141E+03   -.953E+03 -.805E+03 -.179E+03   -.205E-03 -.202E-03 0.372E+02   0.211E-02 0.168E-02 0.428E-03
   0.680E+03 0.575E+03 0.141E+03   -.680E+03 -.575E+03 -.179E+03   0.121E-03 0.779E-04 0.372E+02   0.807E-03 0.321E-03 0.133E-02
   0.680E+03 0.575E+03 0.141E+03   -.680E+03 -.575E+03 -.179E+03   0.121E-03 0.779E-04 0.372E+02   0.807E-03 0.321E-03 0.133E-02
   0.408E+03 0.345E+03 0.141E+03   -.408E+03 -.345E+03 -.179E+03   0.261E-04 -.133E-04 0.372E+02   -.244E-02 -.156E-02 0.333E-03
   0.408E+03 0.345E+03 0.141E+03   -.408E+03 -.345E+03 -.179E+03   0.261E-04 -.133E-04 0.372E+02   -.244E-02 -.156E-02 0.333E-03
   0.136E+03 0.115E+03 0.141E+03   -.136E+03 -.115E+03 -.179E+03   -.970E-04 -.121E-03 0.372E+02   0.122E-02 0.111E-02 0.127E-02
   0.136E+03 0.115E+03 0.141E+03   -.136E+03 -.115E+03 -.179E+03   -.970E-04 -.121E-03 0.372E+02   0.122E-02 0.111E-02 0.127E-02
   -.150E+04 -.126E+04 0.143E+03   0.150E+04 0.126E+04 -.180E+03   -.126E-01 -.536E-01 0.373E+02   0.615E-02 0.490E-02 -.222E-02
   -.136E+03 -.115E+03 0.141E+03   0.136E+03 0.115E+03 -.179E+03   0.970E-04 0.121E-03 0.372E+02   0.993E-03 0.255E-03 0.127E-02
   -.408E+03 -.345E+03 0.141E+03   0.408E+03 0.345E+03 -.179E+03   -.261E-04 0.133E-04 0.372E+02   -.229E-02 -.154E-02 0.333E-03
   -.408E+03 -.345E+03 0.141E+03   0.408E+03 0.345E+03 -.179E+03   -.261E-04 0.133E-04 0.372E+02   -.229E-02 -.154E-02 0.333E-03
   -.680E+03 -.575E+03 0.141E+03   0.680E+03 0.575E+03 -.179E+03   -.121E-03 -.779E-04 0.372E+02   0.142E-02 0.105E-02 0.133E-02
   0.150E+04 0.126E+04 0.143E+03   -.150E+04 -.126E+04 -.180E+03   0.126E-01 0.536E-01 0.373E+02   -.361E-02 -.325E-02 -.222E-02
 -----------------------------------------------------------------------------------------------
   -.741E-05 -.710E-05 -.585E+03   0.114E-11 0.205E-11 0.739E-12   0.694E-17 0.208E-16 0.585E+03   0.778E-03 -.306E-04 -.106E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     26.18225      0.00000      0.06171        -0.001879     -0.000830     -0.021482
     66.36855      0.00000      0.06171        -0.002130     -0.001831     -0.001581
     68.37787      2.37830      2.18482         0.001879      0.000830     -0.021482
     50.29403      0.00000      0.06171        -0.000032     -0.000013      0.000396
     44.26609      2.37830      2.18482         0.000032      0.000013      0.000396
     42.25677      0.00000      0.06171         0.000027      0.000024     -0.000114
     52.30335      2.37830      2.18482        -0.000027     -0.000024     -0.000114
     40.24746      2.37830      2.18482         0.000027      0.000024     -0.000114
     38.23814      0.00000      0.06171         0.000074      0.000070      0.000355
     54.31266      0.00000      0.06171        -0.000027     -0.000024     -0.000114
     46.27540      0.00000      0.06171         0.000032      0.000013      0.000396
     36.22883      2.37830      2.18482         0.000074      0.000070      0.000355
     56.32198      2.37830      2.18482        -0.000074     -0.000070      0.000355
     70.38718      0.00000      0.06171         0.001879      0.000830     -0.021482
     28.19157      2.37830      2.18482         0.002130      0.001831     -0.001581
     60.34061      2.37830      2.18482        -0.000341     -0.000285     -0.000133
     58.33129      0.00000      0.06171        -0.000074     -0.000070      0.000355
     62.34992      0.00000      0.06171        -0.000341     -0.000285     -0.000133
     30.20088      0.00000      0.06171         0.002130      0.001831     -0.001581
     34.21951      0.00000      0.06171         0.000341      0.000285     -0.000133
     48.28472      2.37830      2.18482        -0.000032     -0.000013      0.000396
     32.21020      2.37830      2.18482         0.000341      0.000285     -0.000133
     64.35924      2.37830      2.18482        -0.002130     -0.001831     -0.001581
     24.17294      2.37830      2.18482        -0.001879     -0.000830     -0.021482
     52.30335      2.37830      3.27724        -0.000013     -0.000006      0.000421
     62.34992      0.00000      1.15413        -0.000132     -0.000109      0.000540
     56.32198      2.37830      3.27724        -0.000016     -0.000010      0.000587
     48.28472      2.37830      3.27724        -0.000028     -0.000017      0.000556
     58.33129      0.00000      1.15413        -0.000016     -0.000010      0.000587
     54.31266      0.00000      1.15413        -0.000013     -0.000006      0.000421
     64.35924      2.37830      3.27724        -0.000589     -0.000512      0.000406
     50.29403      0.00000      1.15413        -0.000028     -0.000017      0.000556
     42.25677      0.00000      1.15413         0.000013      0.000006      0.000421
     44.26609      2.37830      3.27724         0.000028      0.000017      0.000556
     26.18225      0.00000      1.15413         0.000895      0.000165      0.018011
     28.19157      2.37830      3.27724         0.000589      0.000512      0.000406
     60.34061      2.37830      3.27724        -0.000132     -0.000109      0.000540
     66.36855      0.00000      1.15413        -0.000589     -0.000512      0.000406
     68.37787      2.37830      3.27724        -0.000895     -0.000165      0.018011
     40.24746      2.37830      3.27724         0.000013      0.000006      0.000421
     38.23814      0.00000      1.15413         0.000016      0.000010      0.000587
     24.17294      2.37830      3.27724         0.000895      0.000165      0.018011
     46.27540      0.00000      1.15413         0.000028      0.000017      0.000556
     36.22883      2.37830      3.27724         0.000016      0.000010      0.000587
     34.21951      0.00000      1.15413         0.000132      0.000109      0.000540
     32.21020      2.37830      3.27724         0.000132      0.000109      0.000540
     30.20088      0.00000      1.15413         0.000589      0.000512      0.000406
     70.38718      0.00000      1.15413        -0.000895     -0.000165      0.018011
     68.37787      2.37830      1.02490         0.006535      0.006339      0.003181
     62.34992      0.00000      3.14801        -0.000261     -0.000183     -0.000431
     64.35924      2.37830      1.02490        -0.002022     -0.001703      0.001424
     66.36855      0.00000      3.14801        -0.002022     -0.001703      0.001424
     60.34061      2.37830      1.02490        -0.000261     -0.000183     -0.000431
     48.28472      2.37830      1.02490        -0.000026      0.000026     -0.000922
     56.32198      2.37830      1.02490        -0.000120     -0.000078     -0.000952
     26.18225      0.00000      3.14801        -0.006535     -0.006339      0.003181
     28.19157      2.37830      1.02490         0.002022      0.001703      0.001424
     30.20088      0.00000      3.14801         0.002022      0.001703      0.001424
     32.21020      2.37830      1.02490         0.000261      0.000183     -0.000431
     34.21951      0.00000      3.14801         0.000261      0.000183     -0.000431
     36.22883      2.37830      1.02490         0.000120      0.000078     -0.000952
     38.23814      0.00000      3.14801         0.000120      0.000078     -0.000952
     40.24746      2.37830      1.02490         0.000057      0.000013     -0.000263
     42.25677      0.00000      3.14801         0.000057      0.000013     -0.000263
     44.26609      2.37830      1.02490         0.000026     -0.000026     -0.000922
     46.27540      0.00000      3.14801         0.000026     -0.000026     -0.000922
     70.38718      0.00000      3.14801         0.006535      0.006339      0.003181
     50.29403      0.00000      3.14801        -0.000026      0.000026     -0.000922
     52.30335      2.37830      1.02490        -0.000057     -0.000013     -0.000263
     54.31266      0.00000      3.14801        -0.000057     -0.000013     -0.000263
     58.33129      0.00000      3.14801        -0.000120     -0.000078     -0.000952
     24.17294      2.37830      1.02490        -0.006535     -0.006339      0.003181
 -----------------------------------------------------------------------------------
    total drift:                                0.000770     -0.000038      0.004116


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -484.61064911 eV

  energy  without entropy=     -484.61064911  energy(sigma->0) =     -484.61064911
 


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


    POTLOK:  cpu time      0.9985: real time      1.0061


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


 writing wavefunctions
     LOOP+:  cpu time   1048.7660: real time   1060.0580
    4ORBIT:  cpu time      0.0000: real time      0.0000
 BZINTS: Fermi energy:   -6.536812;  240.000000 electrons
         Band energy:-0.267998E+04;  BLOECHL correction:    0.000000

 total amount of memory used by VASP MPI-rank0   480419. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      89602. kBytes
   fftplans  :      66132. kBytes
   grid      :     114688. kBytes
   one-center:         55. kBytes
   wavefun   :     179942. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     1125.188
                            User time (sec):     1069.962
                          System time (sec):       55.225
                         Elapsed time (sec):     1137.510
  
                   Maximum memory used (kb):     1040688.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       307601
                          Major page faults:          116
                 Voluntary context switches:         1405
