 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.27  22:15:30
 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 = 0
   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

 
 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 =     0;   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)
 Gauss-broadening in eV      SIGMA  =   0.02


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


  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      8.2869: real time      8.3444
 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:
 charge density of overlapping atoms calculated
 number of electron     240.0000000 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      0.0047: real time      0.0047


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




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


    POTLOK:  cpu time      0.9646: real time      0.9723
    SETDIJ:  cpu time      0.0125: real time      0.0126
     EDDAV:  cpu time     77.2571: real time     78.0399
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      3.6896: real time      3.7225
    MIXING:  cpu time      0.0363: real time      0.0365
    --------------------------------------------
      LOOP:  cpu time     81.9623: real time     82.7860

 eigenvalue-minimisations  :  3152
 total energy-change (2. order) :-0.5233923E+03  (-0.1667930E+02)
 number of electron     240.0000001 magnetization 
 augmentation part        8.1889330 magnetization 

 Broyden mixing:
  rms(total) = 0.40715E+01    rms(broyden)= 0.40714E+01
  rms(prec ) = 0.40907E+01
  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   =   -346813.02455011
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       813.03361965
  PAW double counting   =      7574.13133027    -7616.59375470
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3431.65946798
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -523.39230381 eV

  energy without entropy =     -523.39230381  energy(sigma->0) =     -523.39230381


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




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


    POTLOK:  cpu time      0.9815: real time      0.9888
    SETDIJ:  cpu time      0.0068: real time      0.0068
     EDDAV:  cpu time     76.9359: real time     77.7074
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      3.6831: real time      3.7151
    MIXING:  cpu time      0.0324: real time      0.0326
    --------------------------------------------
      LOOP:  cpu time     81.6402: real time     82.4513

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) : 0.3628532E+02  (-0.7172754E+01)
 number of electron     240.0000001 magnetization 
 augmentation part        7.4382494 magnetization 

 Broyden mixing:
  rms(total) = 0.22191E+01    rms(broyden)= 0.22191E+01
  rms(prec ) = 0.22257E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4600
  1.4600

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       126.22670572
  Ewald energy   TEWEN  =    338643.93343693
  -Hartree energ DENC   =   -347192.53052241
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       837.88077007
  PAW double counting   =     12010.10687327   -12057.22478224
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3036.05984252
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -487.10698478 eV

  energy without entropy =     -487.10698478  energy(sigma->0) =     -487.10698478


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




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


    POTLOK:  cpu time      0.9669: real time      0.9755
    SETDIJ:  cpu time      0.0068: real time      0.0069
     EDDAV:  cpu time     79.5024: real time     80.2891
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      3.7020: real time      3.7325
    MIXING:  cpu time      0.0324: real time      0.0326
    --------------------------------------------
      LOOP:  cpu time     84.2111: real time     85.0372

 eigenvalue-minimisations  :  3248
 total energy-change (2. order) : 0.7005370E+01  (-0.2364234E+01)
 number of electron     240.0000001 magnetization 
 augmentation part        7.3583427 magnetization 

 Broyden mixing:
  rms(total) = 0.97537E+00    rms(broyden)= 0.97537E+00
  rms(prec ) = 0.97686E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5297
  0.9946  2.0648

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       126.22670572
  Ewald energy   TEWEN  =    338643.93343693
  -Hartree energ DENC   =   -347390.48938570
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       851.40207013
  PAW double counting   =     17259.29618772   -17309.11259426
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2841.91841220
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -480.10161527 eV

  energy without entropy =     -480.10161527  energy(sigma->0) =     -480.10161527


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




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


    POTLOK:  cpu time      0.9686: real time      0.9758
    SETDIJ:  cpu time      0.0069: real time      0.0069
     EDDAV:  cpu time     83.2229: real time     84.0900
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      3.6779: real time      3.7083
    MIXING:  cpu time      0.0328: real time      0.0330
    --------------------------------------------
      LOOP:  cpu time     87.9097: real time     88.8145

 eigenvalue-minimisations  :  3440
 total energy-change (2. order) : 0.1851091E+00  (-0.3306778E+00)
 number of electron     240.0000001 magnetization 
 augmentation part        7.1041775 magnetization 

 Broyden mixing:
  rms(total) = 0.29928E+00    rms(broyden)= 0.29928E+00
  rms(prec ) = 0.30006E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4781
  2.1195  0.8977  1.4171

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       126.22670572
  Ewald energy   TEWEN  =    338643.93343693
  -Hartree energ DENC   =   -347455.81544310
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.23423478
  PAW double counting   =     20788.49607106   -20839.23133722
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2780.32055071
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.91650616 eV

  energy without entropy =     -479.91650616  energy(sigma->0) =     -479.91650616


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




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


    POTLOK:  cpu time      0.9707: real time      0.9774
    SETDIJ:  cpu time      0.0069: real time      0.0069
     EDDAV:  cpu time     81.7547: real time     82.5651
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      3.6849: real time      3.7157
    MIXING:  cpu time      0.0344: real time      0.0346
    --------------------------------------------
      LOOP:  cpu time     86.4522: real time     87.3003

 eigenvalue-minimisations  :  3368
 total energy-change (2. order) : 0.5754039E-01  (-0.3433333E-01)
 number of electron     240.0000001 magnetization 
 augmentation part        7.0922475 magnetization 

 Broyden mixing:
  rms(total) = 0.91183E-01    rms(broyden)= 0.91182E-01
  rms(prec ) = 0.91656E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4949
  2.2997  1.0186  1.0749  1.5862

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       126.22670572
  Ewald energy   TEWEN  =    338643.93343693
  -Hartree energ DENC   =   -347445.06541327
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.64999998
  PAW double counting   =     21501.77596132   -21552.07455352
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2790.86547932
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85896577 eV

  energy without entropy =     -479.85896577  energy(sigma->0) =     -479.85896577


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




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


    POTLOK:  cpu time      0.9744: real time      0.9813
    SETDIJ:  cpu time      0.0071: real time      0.0071
     EDDAV:  cpu time     91.7072: real time     92.6240
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      3.6694: real time      3.7002
    MIXING:  cpu time      0.0359: real time      0.0361
    --------------------------------------------
      LOOP:  cpu time     96.3947: real time     97.3495

 eigenvalue-minimisations  :  3896
 total energy-change (2. order) :-0.3654874E-02  (-0.3941670E-02)
 number of electron     240.0000001 magnetization 
 augmentation part        7.1164462 magnetization 

 Broyden mixing:
  rms(total) = 0.36615E-01    rms(broyden)= 0.36615E-01
  rms(prec ) = 0.37272E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4316
  2.2483  1.5785  1.5785  0.8763  0.8763

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       126.22670572
  Ewald energy   TEWEN  =    338643.93343693
  -Hartree energ DENC   =   -347447.81744709
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.77316416
  PAW double counting   =     21743.65864310   -21793.78107015
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2788.41642971
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.86262064 eV

  energy without entropy =     -479.86262064  energy(sigma->0) =     -479.86262064


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




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


    POTLOK:  cpu time      0.9744: real time      0.9814
    SETDIJ:  cpu time      0.0069: real time      0.0070
     EDDAV:  cpu time     86.3745: real time     87.2508
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      3.6860: real time      3.7166
    MIXING:  cpu time      0.0360: real time      0.0362
    --------------------------------------------
      LOOP:  cpu time     91.0783: real time     91.9924

 eigenvalue-minimisations  :  3584
 total energy-change (2. order) : 0.2427136E-03  (-0.3286455E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        7.1105325 magnetization 

 Broyden mixing:
  rms(total) = 0.19471E-01    rms(broyden)= 0.19471E-01
  rms(prec ) = 0.20469E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5761
  2.6792  2.2872  1.4047  0.9417  0.9417  1.2017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       126.22670572
  Ewald energy   TEWEN  =    338643.93343693
  -Hartree energ DENC   =   -347452.19585597
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.92631574
  PAW double counting   =     21700.85560234   -21750.95225796
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2784.21670113
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.86237793 eV

  energy without entropy =     -479.86237793  energy(sigma->0) =     -479.86237793


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




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


    POTLOK:  cpu time      0.9754: real time      0.9825
    SETDIJ:  cpu time      0.0072: real time      0.0072
     EDDAV:  cpu time     84.8565: real time     85.6969
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      3.6797: real time      3.7102
    MIXING:  cpu time      0.0360: real time      0.0361
    --------------------------------------------
      LOOP:  cpu time     89.5553: real time     90.4334

 eigenvalue-minimisations  :  3504
 total energy-change (2. order) : 0.7512416E-03  (-0.1319732E-03)
 number of electron     240.0000001 magnetization 
 augmentation part        7.1096212 magnetization 

 Broyden mixing:
  rms(total) = 0.48060E-02    rms(broyden)= 0.48060E-02
  rms(prec ) = 0.74494E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5168
  2.6595  2.3171  1.4409  1.4409  0.9295  0.9295  0.9001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       126.22670572
  Ewald energy   TEWEN  =    338643.93343693
  -Hartree energ DENC   =   -347457.39861364
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.02157344
  PAW double counting   =     21689.48226911   -21739.51850164
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2779.16887299
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.86162669 eV

  energy without entropy =     -479.86162669  energy(sigma->0) =     -479.86162669


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




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


    POTLOK:  cpu time      0.9769: real time      0.9845
    SETDIJ:  cpu time      0.0067: real time      0.0068
     EDDAV:  cpu time     87.9479: real time     88.8137
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      3.6901: real time      3.7271
    MIXING:  cpu time      0.0366: real time      0.0368
    --------------------------------------------
      LOOP:  cpu time     92.6588: real time     93.5694

 eigenvalue-minimisations  :  3696
 total energy-change (2. order) : 0.5092166E-03  (-0.3721491E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.1098369 magnetization 

 Broyden mixing:
  rms(total) = 0.42036E-02    rms(broyden)= 0.42036E-02
  rms(prec ) = 0.68735E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5056
  2.7176  2.4502  1.6612  1.6612  0.9423  0.9423  0.9481  0.7220

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       126.22670572
  Ewald energy   TEWEN  =    338643.93343693
  -Hartree energ DENC   =   -347459.84319758
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.02950504
  PAW double counting   =     21685.09710783   -21735.13724788
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2776.72780392
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.86111747 eV

  energy without entropy =     -479.86111747  energy(sigma->0) =     -479.86111747


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




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


    POTLOK:  cpu time      0.9794: real time      0.9868
    SETDIJ:  cpu time      0.0069: real time      0.0069
     EDDAV:  cpu time     92.4033: real time     93.3787
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      3.6706: real time      3.7023
    MIXING:  cpu time      0.0373: real time      0.0375
    --------------------------------------------
      LOOP:  cpu time     97.0982: real time     98.1128

 eigenvalue-minimisations  :  4024
 total energy-change (2. order) : 0.1097339E-02  (-0.2193048E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.1099220 magnetization 

 Broyden mixing:
  rms(total) = 0.32244E-02    rms(broyden)= 0.32244E-02
  rms(prec ) = 0.59391E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6437
  3.6418  2.5984  2.2785  1.3506  1.3506  0.9503  0.9503  0.8365  0.8365

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       126.22670572
  Ewald energy   TEWEN  =    338643.93343693
  -Hartree energ DENC   =   -347465.12648024
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.05172517
  PAW double counting   =     21674.49299301   -21724.53943929
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2771.45933782
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.86002013 eV

  energy without entropy =     -479.86002013  energy(sigma->0) =     -479.86002013


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




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


    POTLOK:  cpu time      0.9800: real time      0.9877
    SETDIJ:  cpu time      0.0066: real time      0.0069
     EDDAV:  cpu time     86.9390: real time     87.8339
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      3.6943: real time      3.7256
    MIXING:  cpu time      0.0417: real time      0.0419
    --------------------------------------------
      LOOP:  cpu time     91.6619: real time     92.5965

 eigenvalue-minimisations  :  3616
 total energy-change (2. order) : 0.1214241E-02  (-0.5401227E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.1095055 magnetization 

 Broyden mixing:
  rms(total) = 0.34373E-02    rms(broyden)= 0.34373E-02
  rms(prec ) = 0.55925E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7080
  4.5611  2.6126  2.3163  1.5244  1.5244  0.9236  0.9236  0.9273  0.9273  0.8396

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       126.22670572
  Ewald energy   TEWEN  =    338643.93343693
  -Hartree energ DENC   =   -347472.77883079
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.08218708
  PAW double counting   =     21672.32185714   -21722.37685605
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2763.82768231
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85880589 eV

  energy without entropy =     -479.85880589  energy(sigma->0) =     -479.85880589


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




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


    POTLOK:  cpu time      0.9883: real time      0.9952
    SETDIJ:  cpu time      0.0076: real time      0.0076
     EDDAV:  cpu time     86.1486: real time     87.0635
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      3.6692: real time      3.6993
    MIXING:  cpu time      0.0398: real time      0.0399
    --------------------------------------------
      LOOP:  cpu time     90.8542: real time     91.8063

 eigenvalue-minimisations  :  3616
 total energy-change (2. order) : 0.1133133E-02  (-0.5643672E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.1092796 magnetization 

 Broyden mixing:
  rms(total) = 0.23622E-02    rms(broyden)= 0.23622E-02
  rms(prec ) = 0.45176E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9783
  7.1321  2.7747  2.4610  2.1482  1.4538  1.1124  1.1124  0.9294  0.9294  0.8541
  0.8541

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       126.22670572
  Ewald energy   TEWEN  =    338643.93343693
  -Hartree energ DENC   =   -347481.21665951
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.08670189
  PAW double counting   =     21675.95324273   -21726.00511943
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2755.39635747
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85767276 eV

  energy without entropy =     -479.85767276  energy(sigma->0) =     -479.85767276


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




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


    POTLOK:  cpu time      0.9780: real time      0.9848
    SETDIJ:  cpu time      0.0083: real time      0.0086
     EDDAV:  cpu time     87.6073: real time     88.4978
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.6860: real time      3.7179
    MIXING:  cpu time      0.0399: real time      0.0405
    --------------------------------------------
      LOOP:  cpu time     92.3200: real time     93.2501

 eigenvalue-minimisations  :  3664
 total energy-change (2. order) : 0.1450609E-02  (-0.6647295E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.1094456 magnetization 

 Broyden mixing:
  rms(total) = 0.20943E-02    rms(broyden)= 0.20943E-02
  rms(prec ) = 0.39339E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1372
  9.1599  3.0737  2.5145  2.2034  1.5084  1.5084  0.9723  0.9723  1.0866  0.9179
  0.9179  0.8113

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       126.22670572
  Ewald energy   TEWEN  =    338643.93343693
  -Hartree energ DENC   =   -347490.47747408
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.08007290
  PAW double counting   =     21681.11244774   -21731.15744304
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2746.13434470
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85622215 eV

  energy without entropy =     -479.85622215  energy(sigma->0) =     -479.85622215


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




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


    POTLOK:  cpu time      0.9786: real time      0.9854
    SETDIJ:  cpu time      0.0068: real time      0.0068
     EDDAV:  cpu time     88.0871: real time     88.9687
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      3.6791: real time      3.7186
    MIXING:  cpu time      0.0416: real time      0.0419
    --------------------------------------------
      LOOP:  cpu time     92.7940: real time     93.7222

 eigenvalue-minimisations  :  3704
 total energy-change (2. order) : 0.4067403E-03  (-0.4480634E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.1094135 magnetization 

 Broyden mixing:
  rms(total) = 0.21946E-02    rms(broyden)= 0.21946E-02
  rms(prec ) = 0.36616E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2044
  9.9833  3.4917  2.5484  2.1380  2.1380  1.4715  1.2136  1.1290  0.9541  0.9541
  1.0016  0.8168  0.8168

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       126.22670572
  Ewald energy   TEWEN  =    338643.93343693
  -Hartree energ DENC   =   -347498.16277585
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.07993372
  PAW double counting   =     21682.24054218   -21732.28221901
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2738.45181549
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85581541 eV

  energy without entropy =     -479.85581541  energy(sigma->0) =     -479.85581541


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




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


    POTLOK:  cpu time      0.9767: real time      0.9858
    SETDIJ:  cpu time      0.0069: real time      0.0070
     EDDAV:  cpu time     99.0392: real time    100.0183
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      3.6811: real time      3.7130
    MIXING:  cpu time      0.0425: real time      0.0428
    --------------------------------------------
      LOOP:  cpu time    103.7476: real time    104.7679

 eigenvalue-minimisations  :  4256
 total energy-change (2. order) : 0.3102543E-04  (-0.2217301E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.1089847 magnetization 

 Broyden mixing:
  rms(total) = 0.17749E-02    rms(broyden)= 0.17749E-02
  rms(prec ) = 0.30716E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3867
 12.6793  3.8341  2.6406  2.4606  1.8415  1.8415  1.3243  1.3243  0.9792  0.9792
  0.9259  0.9259  0.8287  0.8287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       126.22670572
  Ewald energy   TEWEN  =    338643.93343693
  -Hartree energ DENC   =   -347506.99432609
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.08860735
  PAW double counting   =     21680.22764166   -21730.27035497
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2729.62787137
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85578438 eV

  energy without entropy =     -479.85578438  energy(sigma->0) =     -479.85578438


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




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


    POTLOK:  cpu time      0.9768: real time      0.9840
    SETDIJ:  cpu time      0.0068: real time      0.0068
     EDDAV:  cpu time     85.9330: real time     86.7942
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      3.6694: real time      3.7012
    MIXING:  cpu time      0.0450: real time      0.0452
    --------------------------------------------
      LOOP:  cpu time     90.6314: real time     91.5317

 eigenvalue-minimisations  :  3584
 total energy-change (2. order) : 0.1978015E-03  (-0.5230013E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.1088871 magnetization 

 Broyden mixing:
  rms(total) = 0.19948E-02    rms(broyden)= 0.19948E-02
  rms(prec ) = 0.30046E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2299
 12.6825  3.8288  2.6442  2.4632  1.8453  1.8453  1.3249  1.3249  0.9803  0.9803
  0.9269  0.9269  0.8281  0.8281  0.0189

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       126.22670572
  Ewald energy   TEWEN  =    338643.93343693
  -Hartree energ DENC   =   -347512.24793313
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.09103148
  PAW double counting   =     21677.98471804   -21728.02754611
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2724.37637590
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85558658 eV

  energy without entropy =     -479.85558658  energy(sigma->0) =     -479.85558658


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




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


    POTLOK:  cpu time      0.9763: real time      0.9840
    SETDIJ:  cpu time      0.0067: real time      0.0067
     EDDAV:  cpu time     85.7444: real time     86.6267
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      3.6751: real time      3.7077
    MIXING:  cpu time      0.0462: real time      0.0468
    --------------------------------------------
      LOOP:  cpu time     90.4494: real time     91.3725

 eigenvalue-minimisations  :  3560
 total energy-change (2. order) :-0.3641799E-04  (-0.1907460E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.1091271 magnetization 

 Broyden mixing:
  rms(total) = 0.18631E-02    rms(broyden)= 0.18630E-02
  rms(prec ) = 0.28528E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2391
 12.9764  4.1058  2.8525  2.5365  2.1641  1.5360  1.5360  1.1460  1.0067  1.0067
  0.9371  0.9371  0.8310  0.8310  0.7116  0.7116

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       126.22670572
  Ewald energy   TEWEN  =    338643.93343693
  -Hartree energ DENC   =   -347514.03774439
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.08959441
  PAW double counting   =     21676.36231585   -21726.40553829
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2722.58476963
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85562300 eV

  energy without entropy =     -479.85562300  energy(sigma->0) =     -479.85562300


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




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


    POTLOK:  cpu time      0.9794: real time      0.9884
    SETDIJ:  cpu time      0.0070: real time      0.0071
     EDDAV:  cpu time     91.7295: real time     92.7050
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      3.6708: real time      3.7011
    MIXING:  cpu time      0.0480: real time      0.0490
    --------------------------------------------
      LOOP:  cpu time     96.4351: real time     97.4511

 eigenvalue-minimisations  :  3920
 total energy-change (2. order) : 0.5487562E-04  (-0.3105142E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        7.1090712 magnetization 

 Broyden mixing:
  rms(total) = 0.16902E-02    rms(broyden)= 0.16902E-02
  rms(prec ) = 0.26013E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6031
 17.2336  6.4486  2.8950  2.3464  2.3464  1.9840  1.5491  1.2821  1.2821  1.0170
  0.9363  0.9363  0.8885  0.8885  0.8224  0.6983  0.6983

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       126.22670572
  Ewald energy   TEWEN  =    338643.93343693
  -Hartree energ DENC   =   -347518.49616121
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.09549370
  PAW double counting   =     21674.97161597   -21725.01722113
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2718.12981450
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85556812 eV

  energy without entropy =     -479.85556812  energy(sigma->0) =     -479.85556812


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




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


    POTLOK:  cpu time      0.9779: real time      0.9849
    SETDIJ:  cpu time      0.0067: real time      0.0068
     EDDAV:  cpu time     99.5585: real time    100.5901
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.6917: real time      3.7226
    MIXING:  cpu time      0.0507: real time      0.0510
    --------------------------------------------
      LOOP:  cpu time    104.2861: real time    105.3559

 eigenvalue-minimisations  :  4312
 total energy-change (2. order) : 0.2582749E-03  (-0.1636681E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.1090824 magnetization 

 Broyden mixing:
  rms(total) = 0.16646E-02    rms(broyden)= 0.16646E-02
  rms(prec ) = 0.23382E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6147
 18.4903  6.9644  2.9785  2.4710  2.4710  2.0226  1.5686  1.2919  1.2919  0.9745
  0.9745  0.8895  0.8895  0.8452  0.8240  0.8240  0.6470  0.6470

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       126.22670572
  Ewald energy   TEWEN  =    338643.93343693
  -Hartree energ DENC   =   -347527.42233649
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.09489478
  PAW double counting   =     21676.32265308   -21726.36851096
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2709.20252930
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85530985 eV

  energy without entropy =     -479.85530985  energy(sigma->0) =     -479.85530985


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




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


    POTLOK:  cpu time      0.9783: real time      0.9855
    SETDIJ:  cpu time      0.0067: real time      0.0068
     EDDAV:  cpu time     85.0969: real time     85.9392
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.6729: real time      3.7045
    MIXING:  cpu time      0.0523: real time      0.0534
    --------------------------------------------
      LOOP:  cpu time     89.8076: real time     90.6898

 eigenvalue-minimisations  :  3536
 total energy-change (2. order) :-0.1467533E-04  (-0.2179349E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.1091981 magnetization 

 Broyden mixing:
  rms(total) = 0.16512E-02    rms(broyden)= 0.16512E-02
  rms(prec ) = 0.22281E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4894
 18.4490  6.9632  2.9876  2.4757  2.4757  2.0468  1.5559  1.2948  1.2948  0.9759
  0.9759  0.8921  0.8921  0.8330  0.8330  0.8287  0.6639  0.6639  0.1978

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       126.22670572
  Ewald energy   TEWEN  =    338643.93343693
  -Hartree energ DENC   =   -347530.05027491
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.09258328
  PAW double counting   =     21676.66216137   -21726.70776858
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2706.57254472
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85532452 eV

  energy without entropy =     -479.85532452  energy(sigma->0) =     -479.85532452


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




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


    POTLOK:  cpu time      0.9768: real time      0.9836
    SETDIJ:  cpu time      0.0067: real time      0.0067
     EDDAV:  cpu time     85.1922: real time     86.0214
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      3.6809: real time      3.7139
    MIXING:  cpu time      0.0555: real time      0.0562
    --------------------------------------------
      LOOP:  cpu time     89.9125: real time     90.7822

 eigenvalue-minimisations  :  3544
 total energy-change (2. order) :-0.4558745E-04  (-0.1213469E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.1091787 magnetization 

 Broyden mixing:
  rms(total) = 0.11637E-02    rms(broyden)= 0.11637E-02
  rms(prec ) = 0.18596E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5801
 19.8668  7.0568  3.0191  2.5151  2.2698  2.0872  2.0872  1.1551  1.1551  1.3872
  1.2705  1.0781  0.7226  0.7226  0.9482  0.9482  0.9010  0.9010  0.8193  0.6902

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       126.22670572
  Ewald energy   TEWEN  =    338643.93343693
  -Hartree energ DENC   =   -347530.70025350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.09342193
  PAW double counting   =     21676.97827326   -21727.02357212
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2705.92375871
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85537011 eV

  energy without entropy =     -479.85537011  energy(sigma->0) =     -479.85537011


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




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


    POTLOK:  cpu time      0.9749: real time      0.9814
    SETDIJ:  cpu time      0.0067: real time      0.0068
     EDDAV:  cpu time     98.0792: real time     99.0486
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      3.6723: real time      3.7090
    MIXING:  cpu time      0.0577: real time      0.0581
    --------------------------------------------
      LOOP:  cpu time    102.7912: real time    103.8043

 eigenvalue-minimisations  :  4224
 total energy-change (2. order) :-0.4502489E-04  (-0.1479774E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        7.1090155 magnetization 

 Broyden mixing:
  rms(total) = 0.13288E-02    rms(broyden)= 0.13288E-02
  rms(prec ) = 0.18145E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8785
 24.4544  8.7867  4.0806  2.8358  2.3675  2.3675  2.1536  1.4842  0.8672  0.8672
  1.1343  1.1343  0.9961  0.9961  0.9716  0.9716  0.8797  0.8797  0.8165  0.8165
  0.5865

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       126.22670572
  Ewald energy   TEWEN  =    338643.93343693
  -Hartree energ DENC   =   -347535.86827673
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.09715901
  PAW double counting   =     21677.39770491   -21727.44150140
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2700.76101996
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85541514 eV

  energy without entropy =     -479.85541514  energy(sigma->0) =     -479.85541514


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




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


    POTLOK:  cpu time      0.9778: real time      0.9869
    SETDIJ:  cpu time      0.0067: real time      0.0068
     EDDAV:  cpu time     89.1951: real time     90.1004
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      3.6761: real time      3.7065
    MIXING:  cpu time      0.0604: real time      0.0612
    --------------------------------------------
      LOOP:  cpu time     93.9166: real time     94.8622

 eigenvalue-minimisations  :  3712
 total energy-change (2. order) : 0.7715181E-04  (-0.4464420E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        7.1090093 magnetization 

 Broyden mixing:
  rms(total) = 0.18943E-02    rms(broyden)= 0.18943E-02
  rms(prec ) = 0.21609E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7782
 24.5164  8.8443  4.1295  2.8250  2.3194  2.2042  2.2042  1.4886  1.2376  1.2376
  0.8651  0.8651  0.9733  0.9733  1.0137  1.0137  0.8874  0.8874  0.7180  0.7180
  0.5993  0.5993

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       126.22670572
  Ewald energy   TEWEN  =    338643.93343693
  -Hartree energ DENC   =   -347541.09241703
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.09600875
  PAW double counting   =     21678.68606883   -21728.72893926
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2695.53657830
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85533799 eV

  energy without entropy =     -479.85533799  energy(sigma->0) =     -479.85533799


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




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


    POTLOK:  cpu time      0.9823: real time      0.9894
    SETDIJ:  cpu time      0.0077: real time      0.0077
     EDDAV:  cpu time     88.9181: real time     89.8052
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.6785: real time      3.7091
    MIXING:  cpu time      0.0625: real time      0.0634
    --------------------------------------------
      LOOP:  cpu time     93.6497: real time     94.5753

 eigenvalue-minimisations  :  3744
 total energy-change (2. order) :-0.1673579E-05  (-0.1012101E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.1090369 magnetization 

 Broyden mixing:
  rms(total) = 0.19459E-02    rms(broyden)= 0.19459E-02
  rms(prec ) = 0.21483E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6729
 24.6052  8.8564  4.1419  2.8273  2.2711  2.2258  2.2258  1.4937  1.2316  1.2316
  0.8455  0.8455  0.9755  0.9755  1.0061  1.0061  0.8883  0.8883  0.7436  0.7436
  0.5146  0.4664  0.4664

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       126.22670572
  Ewald energy   TEWEN  =    338643.93343693
  -Hartree energ DENC   =   -347543.72921664
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.09598699
  PAW double counting   =     21678.87731201   -21728.92069199
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2692.89924906
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85533966 eV

  energy without entropy =     -479.85533966  energy(sigma->0) =     -479.85533966


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




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


    POTLOK:  cpu time      0.9815: real time      0.9888
    SETDIJ:  cpu time      0.0068: real time      0.0068
     EDDAV:  cpu time    104.4174: real time    105.4788
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.6781: real time      3.7092
    MIXING:  cpu time      0.0654: real time      0.0658
    --------------------------------------------
      LOOP:  cpu time    109.1496: real time    110.2498

 eigenvalue-minimisations  :  4568
 total energy-change (2. order) :-0.1138320E-05  (-0.2669925E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        7.1090404 magnetization 

 Broyden mixing:
  rms(total) = 0.17592E-02    rms(broyden)= 0.17592E-02
  rms(prec ) = 0.19205E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0665
 28.5997 11.1443  5.6610  2.8820  2.4523  2.4523  2.2282  2.2282  1.3914  1.3914
  0.9621  0.9621  1.3249  1.3249  0.9598  0.9598  0.9681  0.9681  0.8686  0.8686
  0.8683  0.7577  0.7577  0.6134

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       126.22670572
  Ewald energy   TEWEN  =    338643.93343693
  -Hartree energ DENC   =   -347547.43640094
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.09688711
  PAW double counting   =     21678.44199379   -21728.48493279
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2689.19340700
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85534080 eV

  energy without entropy =     -479.85534080  energy(sigma->0) =     -479.85534080


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




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


    POTLOK:  cpu time      0.9855: real time      0.9936
    SETDIJ:  cpu time      0.0069: real time      0.0069
     EDDAV:  cpu time     97.9074: real time     98.8804
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      3.6708: real time      3.7016
    MIXING:  cpu time      0.0688: real time      0.0694
    --------------------------------------------
      LOOP:  cpu time    102.6399: real time    103.6524

 eigenvalue-minimisations  :  4272
 total energy-change (2. order) : 0.4680427E-04  (-0.3843514E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        7.1089825 magnetization 

 Broyden mixing:
  rms(total) = 0.15788E-02    rms(broyden)= 0.15788E-02
  rms(prec ) = 0.16944E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1064
 30.0603 11.9388  6.2096  3.0663  2.4416  2.3081  2.0929  2.0929  1.7025  1.7025
  0.9981  0.9981  1.3301  1.3301  0.7646  0.7646  0.9602  0.9602  0.9495  0.9495
  0.8719  0.8719  0.8443  0.8443  0.6066

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       126.22670572
  Ewald energy   TEWEN  =    338643.93343693
  -Hartree energ DENC   =   -347552.42094103
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.10096370
  PAW double counting   =     21677.66806911   -21727.71175001
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2684.21215480
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85529399 eV

  energy without entropy =     -479.85529399  energy(sigma->0) =     -479.85529399


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




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


    POTLOK:  cpu time      0.9839: real time      0.9910
    SETDIJ:  cpu time      0.0067: real time      0.0067
     EDDAV:  cpu time     83.7087: real time     84.5490
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.6896: real time      3.7204
    MIXING:  cpu time      0.0699: real time      0.0706
    --------------------------------------------
      LOOP:  cpu time     88.4592: real time     89.3384

 eigenvalue-minimisations  :  3432
 total energy-change (2. order) :-0.3435517E-04  (-0.2957334E-04)
 number of electron     240.0000001 magnetization 
 augmentation part        7.1088805 magnetization 

 Broyden mixing:
  rms(total) = 0.16142E-02    rms(broyden)= 0.16142E-02
  rms(prec ) = 0.17080E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9932
 30.0183 11.9764  6.2063  3.0791  2.4153  2.3769  2.0605  2.0605  1.7240  1.7240
  1.3435  1.3435  0.9915  0.9915  0.7637  0.7637  0.9604  0.9604  0.9271  0.9271
  0.8875  0.8875  0.8480  0.8480  0.6078  0.1313

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       126.22670572
  Ewald energy   TEWEN  =    338643.93343693
  -Hartree energ DENC   =   -347553.21731317
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.10316187
  PAW double counting   =     21677.96683558   -21728.01081410
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2683.41771757
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85532835 eV

  energy without entropy =     -479.85532835  energy(sigma->0) =     -479.85532835


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




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


    POTLOK:  cpu time      0.9841: real time      0.9906
    SETDIJ:  cpu time      0.0068: real time      0.0068
     EDDAV:  cpu time     86.2167: real time     87.0627
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      3.6698: real time      3.7005
    MIXING:  cpu time      0.0747: real time      0.0752
    --------------------------------------------
      LOOP:  cpu time     90.9529: real time     91.8365

 eigenvalue-minimisations  :  3592
 total energy-change (2. order) :-0.4782603E-05  (-0.3564820E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        7.1088644 magnetization 

 Broyden mixing:
  rms(total) = 0.17512E-02    rms(broyden)= 0.17512E-02
  rms(prec ) = 0.18390E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8960
 29.8478 12.0257  6.1477  3.0174  2.4501  2.4501  2.0642  2.0642  1.8055  1.8055
  1.3503  1.3503  0.9873  0.9873  0.7638  0.7638  0.9778  0.9778  0.9467  0.9467
  0.8972  0.8972  0.8321  0.8321  0.6089  0.1976  0.1976

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       126.22670572
  Ewald energy   TEWEN  =    338643.93343693
  -Hartree energ DENC   =   -347553.16011534
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.10315047
  PAW double counting   =     21677.97619934   -21728.02023085
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2683.47485580
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85533313 eV

  energy without entropy =     -479.85533313  energy(sigma->0) =     -479.85533313


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




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


    POTLOK:  cpu time      0.9833: real time      0.9904
    SETDIJ:  cpu time      0.0068: real time      0.0068
     EDDAV:  cpu time     64.3845: real time     65.0713
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      3.6876: real time      3.7201
    MIXING:  cpu time      0.0760: real time      0.0766
    --------------------------------------------
      LOOP:  cpu time     69.1389: real time     69.8659

 eigenvalue-minimisations  :  2424
 total energy-change (2. order) :-0.1303759E-04  (-0.1237156E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        7.1088631 magnetization 

 Broyden mixing:
  rms(total) = 0.16487E-02    rms(broyden)= 0.16487E-02
  rms(prec ) = 0.17385E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8588
 29.9547 12.3162  6.2573  2.9818  2.5492  2.3534  2.2571  2.2571  1.8032  1.8032
  1.3393  1.3393  0.9750  0.9750  0.9717  0.9717  0.9627  0.9627  0.8632  0.8632
  0.8416  0.8416  0.7644  0.7644  0.6040  0.5014  0.5014  0.4699

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       126.22670572
  Ewald energy   TEWEN  =    338643.93343693
  -Hartree energ DENC   =   -347553.27453156
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.10332881
  PAW double counting   =     21677.69968054   -21727.74369323
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2683.36064977
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85534617 eV

  energy without entropy =     -479.85534617  energy(sigma->0) =     -479.85534617


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




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


    POTLOK:  cpu time      0.9809: real time      0.9890
    SETDIJ:  cpu time      0.0070: real time      0.0071
     EDDAV:  cpu time     82.6028: real time     83.4370
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      3.6739: real time      3.7117
    MIXING:  cpu time      0.0804: real time      0.0810
    --------------------------------------------
      LOOP:  cpu time     87.3455: real time     88.2262

 eigenvalue-minimisations  :  3360
 total energy-change (2. order) :-0.1171273E-04  (-0.5391425E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        7.1088702 magnetization 

 Broyden mixing:
  rms(total) = 0.11911E-02    rms(broyden)= 0.11911E-02
  rms(prec ) = 0.12968E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9966
 31.4481 13.9017  6.9094  3.6642  2.9258  2.5466  2.5466  2.2621  1.7010  1.7010
  1.4640  0.9903  0.9903  1.2422  1.2422  1.0436  1.0436  0.9522  0.9522  0.9677
  0.8859  0.8859  0.8266  0.8266  0.7645  0.7645  0.6107  0.4205  0.4205

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       126.22670572
  Ewald energy   TEWEN  =    338643.93343693
  -Hartree energ DENC   =   -347553.46155933
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.10254568
  PAW double counting   =     21677.67358389   -21727.71743818
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2683.17300898
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85535788 eV

  energy without entropy =     -479.85535788  energy(sigma->0) =     -479.85535788


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




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


    POTLOK:  cpu time      0.9716: real time      0.9823
    SETDIJ:  cpu time      0.0068: real time      0.0068
     EDDAV:  cpu time     89.0085: real time     89.9050
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      3.6837: real time      3.7132
    MIXING:  cpu time      0.0841: real time      0.0846
    --------------------------------------------
      LOOP:  cpu time     93.7552: real time     94.6924

 eigenvalue-minimisations  :  3752
 total energy-change (2. order) :-0.5053285E-04  (-0.2915607E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        7.1088805 magnetization 

 Broyden mixing:
  rms(total) = 0.17070E-02    rms(broyden)= 0.17070E-02
  rms(prec ) = 0.17628E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1475
 35.0385 14.9697  7.6571  3.8772  2.6104  2.4809  2.4809  2.0499  2.0499  2.1416
  2.1416  1.3801  1.3801  0.9778  0.9778  0.7633  0.7633  1.0456  1.0456  0.9991
  0.9244  0.9244  0.9314  0.9314  0.8471  0.8471  0.7408  0.6122  0.4179  0.4179

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       126.22670572
  Ewald energy   TEWEN  =    338643.93343693
  -Hartree energ DENC   =   -347554.87624392
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.10203917
  PAW double counting   =     21676.86202920   -21726.90615951
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2681.75759240
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85540841 eV

  energy without entropy =     -479.85540841  energy(sigma->0) =     -479.85540841


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




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


    POTLOK:  cpu time      0.9695: real time      0.9777
    SETDIJ:  cpu time      0.0087: real time      0.0088
     EDDAV:  cpu time     85.3828: real time     86.2528
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      3.6737: real time      3.7044
    MIXING:  cpu time      0.0897: real time      0.0902
    --------------------------------------------
      LOOP:  cpu time     90.1252: real time     91.0344

 eigenvalue-minimisations  :  3552
 total energy-change (2. order) :-0.1418480E-04  (-0.4426329E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        7.1089586 magnetization 

 Broyden mixing:
  rms(total) = 0.19386E-02    rms(broyden)= 0.19386E-02
  rms(prec ) = 0.19847E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0592
 35.1116 14.9904  7.6487  3.8496  2.1292  2.1292  2.5455  2.4763  2.4763  2.1848
  2.1848  1.3923  1.3923  0.9764  0.9764  0.7631  0.7631  1.0427  1.0427  1.0094
  0.9176  0.9176  0.9426  0.9426  0.8497  0.8497  0.7358  0.6123  0.4190  0.4190
  0.1457

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       126.22670572
  Ewald energy   TEWEN  =    338643.93343693
  -Hartree energ DENC   =   -347555.02165805
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.09967754
  PAW double counting   =     21676.94366874   -21726.98752338
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2681.61010649
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85542260 eV

  energy without entropy =     -479.85542260  energy(sigma->0) =     -479.85542260


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




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


    POTLOK:  cpu time      0.9699: real time      0.9773
    SETDIJ:  cpu time      0.0070: real time      0.0070
     EDDAV:  cpu time     86.0187: real time     86.8688
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      3.6797: real time      3.7113
    MIXING:  cpu time      0.0926: real time      0.0935
    --------------------------------------------
      LOOP:  cpu time     90.7683: real time     91.6583

 eigenvalue-minimisations  :  3584
 total energy-change (2. order) :-0.1016715E-04  (-0.1812482E-05)
 number of electron     240.0000001 magnetization 
 augmentation part        7.1090222 magnetization 

 Broyden mixing:
  rms(total) = 0.16638E-02    rms(broyden)= 0.16637E-02
  rms(prec ) = 0.17140E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0198
 35.5630 15.4203  7.9081  4.1441  2.8722  2.4484  2.2514  2.0807  2.0807  1.8847
  1.8847  1.4675  1.4675  0.9801  0.9801  1.0366  1.0366  1.0562  0.9432  0.9432
  0.8799  0.8799  0.8394  0.8394  0.7626  0.7626  0.7230  0.6117  0.4320  0.4320
  0.5103  0.5103

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       126.22670572
  Ewald energy   TEWEN  =    338643.93343693
  -Hartree energ DENC   =   -347554.96351169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.09855996
  PAW double counting   =     21676.92464974   -21726.96835444
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2681.66729538
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85543277 eV

  energy without entropy =     -479.85543277  energy(sigma->0) =     -479.85543277


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




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


    POTLOK:  cpu time      1.0564: real time      1.0637
    SETDIJ:  cpu time      0.0302: real time      0.0303
     EDDAV:  cpu time     65.1730: real time     65.8222
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     66.2604: real time     66.9169

 eigenvalue-minimisations  :  2432
 total energy-change (2. order) :-0.5569200E-06  (-0.1365349E-06)
 number of electron     240.0000001 magnetization 
 augmentation part        7.1090222 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       126.22670572
  Ewald energy   TEWEN  =    338643.93343693
  -Hartree energ DENC   =   -347555.00506530
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       856.09967694
  PAW double counting   =     21676.84873151   -21726.89249358
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2681.62680192
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.85543332 eV

  energy without entropy =     -479.85543332  energy(sigma->0) =     -479.85543332


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




 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 -58.4434       2 -58.4532       3 -58.4434       4 -58.4593       5 -58.4593
       6 -58.4579       7 -58.4579       8 -58.4579       9 -58.4571      10 -58.4579
      11 -58.4593      12 -58.4571      13 -58.4571      14 -58.4434      15 -58.4532
      16 -58.4556      17 -58.4571      18 -58.4556      19 -58.4532      20 -58.4556
      21 -58.4593      22 -58.4556      23 -58.4532      24 -58.4434      25 -42.1277
      26 -42.1281      27 -42.1285      28 -42.1275      29 -42.1285      30 -42.1277
      31 -42.1261      32 -42.1275      33 -42.1277      34 -42.1275      35 -42.1377
      36 -42.1261      37 -42.1281      38 -42.1261      39 -42.1377      40 -42.1277
      41 -42.1285      42 -42.1377      43 -42.1275      44 -42.1285      45 -42.1281
      46 -42.1281      47 -42.1261      48 -42.1377      49 -72.0459      50 -72.0458
      51 -72.0434      52 -72.0434      53 -72.0458      54 -72.0496      55 -72.0473
      56 -72.0459      57 -72.0434      58 -72.0434      59 -72.0458      60 -72.0458
      61 -72.0473      62 -72.0473      63 -72.0481      64 -72.0481      65 -72.0496
      66 -72.0496      67 -72.0459      68 -72.0496      69 -72.0481      70 -72.0481
      71 -72.0473      72 -72.0459
 
 
 
 E-fermi :  -6.4581     XC(G=0):  -3.6986     alpha+bet : -2.5365

 Fermi energy:        -6.4580649450

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.3610      2.00000
      2     -21.3527      2.00000
      3     -21.3408      2.00000
      4     -21.3254      2.00000
      5     -21.3079      2.00000
      6     -21.2886      2.00000
      7     -21.2690      2.00000
      8     -21.2503      2.00000
      9     -21.2332      2.00000
     10     -21.2194      2.00000
     11     -21.2092      2.00000
     12     -21.2041      2.00000
     13     -21.2008      2.00000
     14     -21.1951      2.00000
     15     -21.1874      2.00000
     16     -21.1775      2.00000
     17     -21.1664      2.00000
     18     -21.1543      2.00000
     19     -21.1421      2.00000
     20     -21.1306      2.00000
     21     -21.1202      2.00000
     22     -21.1119      2.00000
     23     -21.1058      2.00000
     24     -21.1036      2.00000
     25     -12.3699      2.00000
     26     -12.3674      2.00000
     27     -12.3635      2.00000
     28     -12.3579      2.00000
     29     -12.3507      2.00000
     30     -12.3412      2.00000
     31     -12.3297      2.00000
     32     -12.3168      2.00000
     33     -12.3152      2.00000
     34     -12.3143      2.00000
     35     -12.3127      2.00000
     36     -12.3104      2.00000
     37     -12.3076      2.00000
     38     -12.3036      2.00000
     39     -12.3032      2.00000
     40     -12.2985      2.00000
     41     -12.2926      2.00000
     42     -12.2907      2.00000
     43     -12.2862      2.00000
     44     -12.2807      2.00000
     45     -12.2803      2.00000
     46     -12.2758      2.00000
     47     -12.2747      2.00000
     48     -12.2734      2.00000
     49      -8.4282      2.00000
     50      -8.4276      2.00000
     51      -8.4167      2.00000
     52      -8.4151      2.00000
     53      -8.4050      2.00000
     54      -8.3879      2.00000
     55      -8.3638      2.00000
     56      -8.3365      2.00000
     57      -8.3290      2.00000
     58      -8.3289      2.00000
     59      -8.3081      2.00000
     60      -8.3075      2.00000
     61      -8.3072      2.00000
     62      -8.2822      2.00000
     63      -8.2767      2.00000
     64      -8.2750      2.00000
     65      -8.2616      2.00000
     66      -8.2491      2.00000
     67      -8.2450      2.00000
     68      -8.2360      2.00000
     69      -8.2096      2.00000
     70      -8.1895      2.00000
     71      -8.1705      2.00000
     72      -8.1599      2.00000
     73      -8.1105      2.00000
     74      -8.0888      2.00000
     75      -8.0694      2.00000
     76      -8.0550      2.00000
     77      -8.0114      2.00000
     78      -7.9689      2.00000
     79      -7.9608      2.00000
     80      -7.9065      2.00000
     81      -7.8539      2.00000
     82      -7.8417      2.00000
     83      -7.8407      2.00000
     84      -7.8107      2.00000
     85      -7.8098      2.00000
     86      -7.7846      2.00000
     87      -7.7835      2.00000
     88      -7.6922      2.00000
     89      -7.5297      2.00000
     90      -7.4258      2.00000
     91      -7.4153      2.00000
     92      -7.3835      2.00000
     93      -7.3602      2.00000
     94      -7.3174      2.00000
     95      -7.2205      2.00000
     96      -7.1918      2.00000
     97      -7.1061      2.00000
     98      -7.0327      2.00000
     99      -6.9873      2.00000
    100      -6.8907      2.00000
    101      -6.8740      2.00000
    102      -6.7743      2.00000
    103      -6.7730      2.00000
    104      -6.6911      2.00000
    105      -6.6901      2.00000
    106      -6.6481      2.00000
    107      -6.6289      2.00000
    108      -6.5920      2.00000
    109      -6.5891      2.00000
    110      -6.5889      2.00000
    111      -6.5865      2.00000
    112      -6.5860      2.00000
    113      -6.5833      2.00000
    114      -6.5830      2.00000
    115      -6.5812      2.00000
    116      -6.5803      2.00000
    117      -6.5797      2.00000
    118      -6.5734      2.00000
    119      -6.5713      2.00000
    120      -6.5708      2.00000
    121       0.4374      0.00000
    122       0.4539      0.00000
    123       0.4610      0.00000
    124       0.4982      0.00000
    125       0.5262      0.00000
    126       0.5466      0.00000
    127       0.6032      0.00000
    128       0.6425      0.00000
    129       0.6639      0.00000
    130       0.7223      0.00000
    131       0.7447      0.00000
    132       0.7677      0.00000
    133       0.7694      0.00000
    134       0.7908      0.00000
    135       0.7946      0.00000
    136       0.7979      0.00000
    137       0.9857      0.00000
    138       1.1978      0.00000
    139       1.2274      0.00000
    140       1.2302      0.00000
    141       1.2400      0.00000
    142       1.2802      0.00000
    143       1.3644      0.00000
    144       1.4239      0.00000
    145       1.4816      0.00000
    146       1.6115      0.00000
    147       1.6517      0.00000
    148       1.7283      0.00000
    149       1.7757      0.00000
    150       1.8192      0.00000
    151       1.8675      0.00000
    152       1.9102      0.00000
    153       2.0102      0.00000
    154       2.0463      0.00000
    155       2.0545      0.00000
    156       2.1509      0.00000
    157       2.1945      0.00000
    158       2.2714      0.00000
    159       2.3201      0.00000
    160       2.3226      0.00000

 k-point     2 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -21.3462      2.00000
      2     -21.3381      2.00000
      3     -21.3266      2.00000
      4     -21.3117      2.00000
      5     -21.2946      2.00000
      6     -21.2759      2.00000
      7     -21.2569      2.00000
      8     -21.2388      2.00000
      9     -21.2224      2.00000
     10     -21.2168      2.00000
     11     -21.2108      2.00000
     12     -21.2090      2.00000
     13     -21.2026      2.00000
     14     -21.1991      2.00000
     15     -21.1943      2.00000
     16     -21.1921      2.00000
     17     -21.1802      2.00000
     18     -21.1673      2.00000
     19     -21.1542      2.00000
     20     -21.1420      2.00000
     21     -21.1308      2.00000
     22     -21.1219      2.00000
     23     -21.1154      2.00000
     24     -21.1129      2.00000
     25     -12.3702      2.00000
     26     -12.3669      2.00000
     27     -12.3623      2.00000
     28     -12.3564      2.00000
     29     -12.3493      2.00000
     30     -12.3404      2.00000
     31     -12.3298      2.00000
     32     -12.3292      2.00000
     33     -12.3258      2.00000
     34     -12.3212      2.00000
     35     -12.3180      2.00000
     36     -12.3160      2.00000
     37     -12.3110      2.00000
     38     -12.3060      2.00000
     39     -12.3056      2.00000
     40     -12.3014      2.00000
     41     -12.2972      2.00000
     42     -12.2942      2.00000
     43     -12.2928      2.00000
     44     -12.2888      2.00000
     45     -12.2857      2.00000
     46     -12.2851      2.00000
     47     -12.2842      2.00000
     48     -12.2796      2.00000
     49      -8.4881      2.00000
     50      -8.4714      2.00000
     51      -8.4480      2.00000
     52      -8.4239      2.00000
     53      -8.4131      2.00000
     54      -8.4064      2.00000
     55      -8.3918      2.00000
     56      -8.3733      2.00000
     57      -8.3688      2.00000
     58      -8.3545      2.00000
     59      -8.3480      2.00000
     60      -8.3384      2.00000
     61      -8.3362      2.00000
     62      -8.3272      2.00000
     63      -8.3220      2.00000
     64      -8.3176      2.00000
     65      -8.3160      2.00000
     66      -8.2891      2.00000
     67      -8.2827      2.00000
     68      -8.2601      2.00000
     69      -8.2400      2.00000
     70      -8.2178      2.00000
     71      -8.2005      2.00000
     72      -8.1898      2.00000
     73      -8.0350      2.00000
     74      -7.9393      2.00000
     75      -7.8910      2.00000
     76      -7.8759      2.00000
     77      -7.8517      2.00000
     78      -7.8188      2.00000
     79      -7.8128      2.00000
     80      -7.7810      2.00000
     81      -7.7774      2.00000
     82      -7.7385      2.00000
     83      -7.7292      2.00000
     84      -7.7011      2.00000
     85      -7.6693      2.00000
     86      -7.6656      2.00000
     87      -7.6302      2.00000
     88      -7.6006      2.00000
     89      -7.5051      2.00000
     90      -7.4388      2.00000
     91      -7.4093      2.00000
     92      -7.3801      2.00000
     93      -7.3385      2.00000
     94      -7.3368      2.00000
     95      -7.2470      2.00000
     96      -7.1740      2.00000
     97      -7.1292      2.00000
     98      -7.0203      2.00000
     99      -7.0051      2.00000
    100      -6.8868      2.00000
    101      -6.8865      2.00000
    102      -6.7904      2.00000
    103      -6.7810      2.00000
    104      -6.7455      2.00000
    105      -6.7288      2.00000
    106      -6.7222      2.00000
    107      -6.7183      2.00000
    108      -6.7049      2.00000
    109      -6.6945      2.00000
    110      -6.6891      2.00000
    111      -6.6753      2.00000
    112      -6.6657      2.00000
    113      -6.6554      2.00000
    114      -6.6468      2.00000
    115      -6.6443      2.00000
    116      -6.6404      2.00000
    117      -6.6376      2.00000
    118      -6.6305      2.00000
    119      -6.6022      2.00000
    120      -6.5920      2.00000
    121       0.5015      0.00000
    122       0.5718      0.00000
    123       0.5915      0.00000
    124       0.6138      0.00000
    125       0.6489      0.00000
    126       0.6847      0.00000
    127       0.6947      0.00000
    128       0.7481      0.00000
    129       0.7949      0.00000
    130       0.8052      0.00000
    131       0.8316      0.00000
    132       0.8354      0.00000
    133       0.8588      0.00000
    134       0.8788      0.00000
    135       0.8980      0.00000
    136       0.9136      0.00000
    137       1.0168      0.00000
    138       1.1495      0.00000
    139       1.1997      0.00000
    140       1.2207      0.00000
    141       1.2536      0.00000
    142       1.3060      0.00000
    143       1.3772      0.00000
    144       1.4361      0.00000
    145       1.4906      0.00000
    146       1.6299      0.00000
    147       1.6499      0.00000
    148       1.7713      0.00000
    149       1.8452      0.00000
    150       1.8868      0.00000
    151       1.9645      0.00000
    152       1.9891      0.00000
    153       1.9982      0.00000
    154       2.0926      0.00000
    155       2.1253      0.00000
    156       2.1369      0.00000
    157       2.1465      0.00000
    158       2.1555      0.00000
    159       2.1734      0.00000
    160       2.1894      0.00000

 k-point     3 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -21.3070      2.00000
      2     -21.2995      2.00000
      3     -21.2889      2.00000
      4     -21.2753      2.00000
      5     -21.2597      2.00000
      6     -21.2577      2.00000
      7     -21.2509      2.00000
      8     -21.2426      2.00000
      9     -21.2416      2.00000
     10     -21.2296      2.00000
     11     -21.2253      2.00000
     12     -21.2160      2.00000
     13     -21.2089      2.00000
     14     -21.2011      2.00000
     15     -21.1939      2.00000
     16     -21.1861      2.00000
     17     -21.1818      2.00000
     18     -21.1729      2.00000
     19     -21.1718      2.00000
     20     -21.1688      2.00000
     21     -21.1589      2.00000
     22     -21.1485      2.00000
     23     -21.1409      2.00000
     24     -21.1376      2.00000
     25     -12.3658      2.00000
     26     -12.3617      2.00000
     27     -12.3560      2.00000
     28     -12.3508      2.00000
     29     -12.3493      2.00000
     30     -12.3465      2.00000
     31     -12.3421      2.00000
     32     -12.3405      2.00000
     33     -12.3343      2.00000
     34     -12.3336      2.00000
     35     -12.3265      2.00000
     36     -12.3261      2.00000
     37     -12.3193      2.00000
     38     -12.3174      2.00000
     39     -12.3129      2.00000
     40     -12.3083      2.00000
     41     -12.3076      2.00000
     42     -12.3032      2.00000
     43     -12.3000      2.00000
     44     -12.2997      2.00000
     45     -12.2971      2.00000
     46     -12.2960      2.00000
     47     -12.2935      2.00000
     48     -12.2897      2.00000
     49      -8.4970      2.00000
     50      -8.4788      2.00000
     51      -8.4528      2.00000
     52      -8.4412      2.00000
     53      -8.4240      2.00000
     54      -8.4217      2.00000
     55      -8.4115      2.00000
     56      -8.4052      2.00000
     57      -8.3966      2.00000
     58      -8.3934      2.00000
     59      -8.3802      2.00000
     60      -8.3765      2.00000
     61      -8.3624      2.00000
     62      -8.3619      2.00000
     63      -8.3611      2.00000
     64      -8.3452      2.00000
     65      -8.3441      2.00000
     66      -8.3323      2.00000
     67      -8.3276      2.00000
     68      -8.3252      2.00000
     69      -8.3066      2.00000
     70      -8.2866      2.00000
     71      -8.2707      2.00000
     72      -8.2613      2.00000
     73      -7.9316      2.00000
     74      -7.8479      2.00000
     75      -7.8043      2.00000
     76      -7.7320      2.00000
     77      -7.7297      2.00000
     78      -7.6261      2.00000
     79      -7.5894      2.00000
     80      -7.4997      2.00000
     81      -7.4981      2.00000
     82      -7.4856      2.00000
     83      -7.4642      2.00000
     84      -7.4366      2.00000
     85      -7.4362      2.00000
     86      -7.4029      2.00000
     87      -7.3657      2.00000
     88      -7.3557      2.00000
     89      -7.3235      2.00000
     90      -7.2849      2.00000
     91      -7.2804      2.00000
     92      -7.2581      2.00000
     93      -7.2262      2.00000
     94      -7.1902      2.00000
     95      -7.1677      2.00000
     96      -7.1650      2.00000
     97      -7.1397      2.00000
     98      -7.0904      2.00000
     99      -7.0706      2.00000
    100      -7.0515      2.00000
    101      -7.0436      2.00000
    102      -7.0245      2.00000
    103      -7.0058      2.00000
    104      -6.9807      2.00000
    105      -6.9569      2.00000
    106      -6.9487      2.00000
    107      -6.9260      2.00000
    108      -6.9210      2.00000
    109      -6.9030      2.00000
    110      -6.8831      2.00000
    111      -6.8685      2.00000
    112      -6.8601      2.00000
    113      -6.8308      2.00000
    114      -6.8042      2.00000
    115      -6.7269      2.00000
    116      -6.7083      2.00000
    117      -6.6489      2.00000
    118      -6.6375      2.00000
    119      -6.6013      2.00000
    120      -6.5947      2.00000
    121       0.6285      0.00000
    122       0.6929      0.00000
    123       0.7754      0.00000
    124       0.7957      0.00000
    125       0.8307      0.00000
    126       0.9168      0.00000
    127       0.9312      0.00000
    128       1.0029      0.00000
    129       1.0174      0.00000
    130       1.0239      0.00000
    131       1.0484      0.00000
    132       1.0776      0.00000
    133       1.0907      0.00000
    134       1.1082      0.00000
    135       1.1592      0.00000
    136       1.2073      0.00000
    137       1.2417      0.00000
    138       1.2607      0.00000
    139       1.2622      0.00000
    140       1.3205      0.00000
    141       1.3847      0.00000
    142       1.4131      0.00000
    143       1.4427      0.00000
    144       1.4897      0.00000
    145       1.5080      0.00000
    146       1.5387      0.00000
    147       1.5662      0.00000
    148       1.6212      0.00000
    149       1.6471      0.00000
    150       1.6726      0.00000
    151       1.7028      0.00000
    152       1.7119      0.00000
    153       1.7280      0.00000
    154       1.7522      0.00000
    155       1.7868      0.00000
    156       1.7997      0.00000
    157       1.8205      0.00000
    158       1.8470      0.00000
    159       1.8619      0.00000
    160       1.8736      0.00000

 k-point     4 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -21.3194      2.00000
      2     -21.3120      2.00000
      3     -21.3017      2.00000
      4     -21.2884      2.00000
      5     -21.2733      2.00000
      6     -21.2568      2.00000
      7     -21.2400      2.00000
      8     -21.2241      2.00000
      9     -21.2097      2.00000
     10     -21.1981      2.00000
     11     -21.1895      2.00000
     12     -21.1856      2.00000
     13     -21.1831      2.00000
     14     -21.1784      2.00000
     15     -21.1723      2.00000
     16     -21.1646      2.00000
     17     -21.1560      2.00000
     18     -21.1467      2.00000
     19     -21.1373      2.00000
     20     -21.1286      2.00000
     21     -21.1208      2.00000
     22     -21.1148      2.00000
     23     -21.1100      2.00000
     24     -21.1089      2.00000
     25     -12.6124      2.00000
     26     -12.6109      2.00000
     27     -12.6082      2.00000
     28     -12.6042      2.00000
     29     -12.5989      2.00000
     30     -12.5926      2.00000
     31     -12.5914      2.00000
     32     -12.5913      2.00000
     33     -12.5891      2.00000
     34     -12.5858      2.00000
     35     -12.5819      2.00000
     36     -12.5815      2.00000
     37     -12.5756      2.00000
     38     -12.5710      2.00000
     39     -12.5683      2.00000
     40     -12.5600      2.00000
     41     -12.5592      2.00000
     42     -12.5512      2.00000
     43     -12.5482      2.00000
     44     -12.5432      2.00000
     45     -12.5395      2.00000
     46     -12.5371      2.00000
     47     -12.5342      2.00000
     48     -12.5336      2.00000
     49      -7.9778      2.00000
     50      -7.9775      2.00000
     51      -7.9729      2.00000
     52      -7.9719      2.00000
     53      -7.9625      2.00000
     54      -7.9623      2.00000
     55      -7.9615      2.00000
     56      -7.9587      2.00000
     57      -7.9470      2.00000
     58      -7.9426      2.00000
     59      -7.9412      2.00000
     60      -7.9394      2.00000
     61      -7.9227      2.00000
     62      -7.9227      2.00000
     63      -7.9165      2.00000
     64      -7.9094      2.00000
     65      -7.8944      2.00000
     66      -7.8634      2.00000
     67      -7.8620      2.00000
     68      -7.8580      2.00000
     69      -7.8352      2.00000
     70      -7.8340      2.00000
     71      -7.8246      2.00000
     72      -7.8129      2.00000
     73      -7.8074      2.00000
     74      -7.8039      2.00000
     75      -7.8010      2.00000
     76      -7.7756      2.00000
     77      -7.7734      2.00000
     78      -7.7603      2.00000
     79      -7.7571      2.00000
     80      -7.7206      2.00000
     81      -7.7088      2.00000
     82      -7.7025      2.00000
     83      -7.6677      2.00000
     84      -7.6673      2.00000
     85      -7.6416      2.00000
     86      -7.6416      2.00000
     87      -7.6333      2.00000
     88      -7.5202      2.00000
     89      -7.3913      2.00000
     90      -7.3255      2.00000
     91      -7.3165      2.00000
     92      -7.2889      2.00000
     93      -7.2550      2.00000
     94      -7.2329      2.00000
     95      -7.1534      2.00000
     96      -7.1197      2.00000
     97      -7.0628      2.00000
     98      -6.9931      2.00000
     99      -6.9726      2.00000
    100      -6.8903      2.00000
    101      -6.8817      2.00000
    102      -6.8208      2.00000
    103      -6.7913      2.00000
    104      -6.7670      2.00000
    105      -6.7294      2.00000
    106      -6.7255      2.00000
    107      -6.7081      2.00000
    108      -6.7004      2.00000
    109      -6.6977      2.00000
    110      -6.6943      2.00000
    111      -6.6900      2.00000
    112      -6.6877      2.00000
    113      -6.6857      2.00000
    114      -6.6812      2.00000
    115      -6.6768      2.00000
    116      -6.6732      2.00000
    117      -6.6699      2.00000
    118      -6.6666      2.00000
    119      -6.6634      2.00000
    120      -6.6630      2.00000
    121       0.3054      0.00000
    122       0.3121      0.00000
    123       0.3284      0.00000
    124       0.3559      0.00000
    125       0.3648      0.00000
    126       0.4129      0.00000
    127       0.4292      0.00000
    128       0.4696      0.00000
    129       0.5308      0.00000
    130       0.5331      0.00000
    131       0.5886      0.00000
    132       0.6292      0.00000
    133       0.6302      0.00000
    134       0.6332      0.00000
    135       0.6407      0.00000
    136       0.6452      0.00000
    137       0.6673      0.00000
    138       0.8304      0.00000
    139       0.9664      0.00000
    140       0.9714      0.00000
    141       1.0127      0.00000
    142       1.0172      0.00000
    143       1.0390      0.00000
    144       1.0596      0.00000
    145       1.0762      0.00000
    146       1.1565      0.00000
    147       1.2196      0.00000
    148       1.2846      0.00000
    149       1.4223      0.00000
    150       1.4261      0.00000
    151       1.5534      0.00000
    152       1.6205      0.00000
    153       1.6622      0.00000
    154       1.7344      0.00000
    155       1.7608      0.00000
    156       1.7643      0.00000
    157       1.7707      0.00000
    158       1.7804      0.00000
    159       1.7997      0.00000
    160       1.8192      0.00000

 k-point     5 :       0.0000    0.2000    0.2000
  band No.  band energies     occupation 
      1     -21.3068      2.00000
      2     -21.2996      2.00000
      3     -21.2897      2.00000
      4     -21.2768      2.00000
      5     -21.2622      2.00000
      6     -21.2463      2.00000
      7     -21.2301      2.00000
      8     -21.2149      2.00000
      9     -21.2010      2.00000
     10     -21.1967      2.00000
     11     -21.1917      2.00000
     12     -21.1898      2.00000
     13     -21.1851      2.00000
     14     -21.1816      2.00000
     15     -21.1779      2.00000
     16     -21.1767      2.00000
     17     -21.1674      2.00000
     18     -21.1572      2.00000
     19     -21.1470      2.00000
     20     -21.1375      2.00000
     21     -21.1290      2.00000
     22     -21.1223      2.00000
     23     -21.1172      2.00000
     24     -21.1158      2.00000
     25     -12.6183      2.00000
     26     -12.6148      2.00000
     27     -12.6101      2.00000
     28     -12.6047      2.00000
     29     -12.6039      2.00000
     30     -12.6000      2.00000
     31     -12.5989      2.00000
     32     -12.5948      2.00000
     33     -12.5919      2.00000
     34     -12.5889      2.00000
     35     -12.5836      2.00000
     36     -12.5832      2.00000
     37     -12.5774      2.00000
     38     -12.5740      2.00000
     39     -12.5713      2.00000
     40     -12.5649      2.00000
     41     -12.5636      2.00000
     42     -12.5580      2.00000
     43     -12.5538      2.00000
     44     -12.5517      2.00000
     45     -12.5467      2.00000
     46     -12.5461      2.00000
     47     -12.5440      2.00000
     48     -12.5414      2.00000
     49      -8.0582      2.00000
     50      -8.0428      2.00000
     51      -8.0214      2.00000
     52      -7.9986      2.00000
     53      -7.9821      2.00000
     54      -7.9817      2.00000
     55      -7.9754      2.00000
     56      -7.9674      2.00000
     57      -7.9649      2.00000
     58      -7.9639      2.00000
     59      -7.9621      2.00000
     60      -7.9600      2.00000
     61      -7.9576      2.00000
     62      -7.9439      2.00000
     63      -7.9413      2.00000
     64      -7.9366      2.00000
     65      -7.9360      2.00000
     66      -7.9124      2.00000
     67      -7.8869      2.00000
     68      -7.8594      2.00000
     69      -7.8393      2.00000
     70      -7.8225      2.00000
     71      -7.8083      2.00000
     72      -7.7945      2.00000
     73      -7.7877      2.00000
     74      -7.7241      2.00000
     75      -7.6814      2.00000
     76      -7.6709      2.00000
     77      -7.6577      2.00000
     78      -7.6447      2.00000
     79      -7.6385      2.00000
     80      -7.6250      2.00000
     81      -7.6187      2.00000
     82      -7.5977      2.00000
     83      -7.5907      2.00000
     84      -7.5580      2.00000
     85      -7.5191      2.00000
     86      -7.5062      2.00000
     87      -7.4818      2.00000
     88      -7.4544      2.00000
     89      -7.3755      2.00000
     90      -7.3359      2.00000
     91      -7.3111      2.00000
     92      -7.2864      2.00000
     93      -7.2505      2.00000
     94      -7.2399      2.00000
     95      -7.1759      2.00000
     96      -7.1073      2.00000
     97      -7.0814      2.00000
     98      -6.9856      2.00000
     99      -6.9851      2.00000
    100      -6.8980      2.00000
    101      -6.8801      2.00000
    102      -6.8238      2.00000
    103      -6.8040      2.00000
    104      -6.7879      2.00000
    105      -6.7824      2.00000
    106      -6.7747      2.00000
    107      -6.7680      2.00000
    108      -6.7659      2.00000
    109      -6.7612      2.00000
    110      -6.7524      2.00000
    111      -6.7443      2.00000
    112      -6.7325      2.00000
    113      -6.7252      2.00000
    114      -6.7222      2.00000
    115      -6.7151      2.00000
    116      -6.7123      2.00000
    117      -6.7098      2.00000
    118      -6.7079      2.00000
    119      -6.7018      2.00000
    120      -6.6799      2.00000
    121       0.3506      0.00000
    122       0.3825      0.00000
    123       0.3913      0.00000
    124       0.4034      0.00000
    125       0.4363      0.00000
    126       0.4592      0.00000
    127       0.4792      0.00000
    128       0.5290      0.00000
    129       0.5548      0.00000
    130       0.5803      0.00000
    131       0.6143      0.00000
    132       0.6179      0.00000
    133       0.6290      0.00000
    134       0.6424      0.00000
    135       0.6780      0.00000
    136       0.6789      0.00000
    137       0.7151      0.00000
    138       0.8268      0.00000
    139       0.8293      0.00000
    140       0.8943      0.00000
    141       0.9678      0.00000
    142       0.9959      0.00000
    143       1.0425      0.00000
    144       1.1097      0.00000
    145       1.1556      0.00000
    146       1.1763      0.00000
    147       1.2073      0.00000
    148       1.3100      0.00000
    149       1.3546      0.00000
    150       1.4371      0.00000
    151       1.5108      0.00000
    152       1.5637      0.00000
    153       1.5905      0.00000
    154       1.5978      0.00000
    155       1.6096      0.00000
    156       1.6186      0.00000
    157       1.6313      0.00000
    158       1.6462      0.00000
    159       1.6679      0.00000
    160       1.6987      0.00000

 k-point     6 :       0.0000    0.4000    0.2000
  band No.  band energies     occupation 
      1     -21.2734      2.00000
      2     -21.2669      2.00000
      3     -21.2579      2.00000
      4     -21.2463      2.00000
      5     -21.2332      2.00000
      6     -21.2315      2.00000
      7     -21.2257      2.00000
      8     -21.2188      2.00000
      9     -21.2180      2.00000
     10     -21.2081      2.00000
     11     -21.2044      2.00000
     12     -21.1970      2.00000
     13     -21.1907      2.00000
     14     -21.1848      2.00000
     15     -21.1784      2.00000
     16     -21.1726      2.00000
     17     -21.1685      2.00000
     18     -21.1612      2.00000
     19     -21.1612      2.00000
     20     -21.1582      2.00000
     21     -21.1508      2.00000
     22     -21.1426      2.00000
     23     -21.1365      2.00000
     24     -21.1343      2.00000
     25     -12.6242      2.00000
     26     -12.6194      2.00000
     27     -12.6190      2.00000
     28     -12.6141      2.00000
     29     -12.6127      2.00000
     30     -12.6070      2.00000
     31     -12.6050      2.00000
     32     -12.5989      2.00000
     33     -12.5972      2.00000
     34     -12.5906      2.00000
     35     -12.5897      2.00000
     36     -12.5829      2.00000
     37     -12.5826      2.00000
     38     -12.5766      2.00000
     39     -12.5757      2.00000
     40     -12.5705      2.00000
     41     -12.5702      2.00000
     42     -12.5667      2.00000
     43     -12.5646      2.00000
     44     -12.5640      2.00000
     45     -12.5632      2.00000
     46     -12.5630      2.00000
     47     -12.5591      2.00000
     48     -12.5564      2.00000
     49      -8.0719      2.00000
     50      -8.0547      2.00000
     51      -8.0295      2.00000
     52      -8.0286      2.00000
     53      -8.0095      2.00000
     54      -8.0001      2.00000
     55      -7.9898      2.00000
     56      -7.9809      2.00000
     57      -7.9788      2.00000
     58      -7.9739      2.00000
     59      -7.9721      2.00000
     60      -7.9647      2.00000
     61      -7.9561      2.00000
     62      -7.9529      2.00000
     63      -7.9465      2.00000
     64      -7.9459      2.00000
     65      -7.9383      2.00000
     66      -7.9355      2.00000
     67      -7.9302      2.00000
     68      -7.9113      2.00000
     69      -7.9020      2.00000
     70      -7.8839      2.00000
     71      -7.8732      2.00000
     72      -7.8640      2.00000
     73      -7.7727      2.00000
     74      -7.6848      2.00000
     75      -7.6664      2.00000
     76      -7.5943      2.00000
     77      -7.5767      2.00000
     78      -7.4967      2.00000
     79      -7.4550      2.00000
     80      -7.3860      2.00000
     81      -7.3685      2.00000
     82      -7.3583      2.00000
     83      -7.3426      2.00000
     84      -7.3259      2.00000
     85      -7.3229      2.00000
     86      -7.2947      2.00000
     87      -7.2623      2.00000
     88      -7.2574      2.00000
     89      -7.2295      2.00000
     90      -7.1975      2.00000
     91      -7.1966      2.00000
     92      -7.1703      2.00000
     93      -7.1547      2.00000
     94      -7.1275      2.00000
     95      -7.1076      2.00000
     96      -7.1024      2.00000
     97      -7.0823      2.00000
     98      -7.0445      2.00000
     99      -7.0266      2.00000
    100      -7.0202      2.00000
    101      -7.0111      2.00000
    102      -7.0005      2.00000
    103      -6.9810      2.00000
    104      -6.9616      2.00000
    105      -6.9430      2.00000
    106      -6.9368      2.00000
    107      -6.9200      2.00000
    108      -6.9164      2.00000
    109      -6.8973      2.00000
    110      -6.8815      2.00000
    111      -6.8697      2.00000
    112      -6.8632      2.00000
    113      -6.8476      2.00000
    114      -6.8341      2.00000
    115      -6.7712      2.00000
    116      -6.7664      2.00000
    117      -6.7183      2.00000
    118      -6.7156      2.00000
    119      -6.6903      2.00000
    120      -6.6828      2.00000
    121       0.4587      0.00000
    122       0.4887      0.00000
    123       0.5371      0.00000
    124       0.5865      0.00000
    125       0.5935      0.00000
    126       0.6019      0.00000
    127       0.6034      0.00000
    128       0.6109      0.00000
    129       0.6186      0.00000
    130       0.6287      0.00000
    131       0.6530      0.00000
    132       0.6865      0.00000
    133       0.6889      0.00000
    134       0.7316      0.00000
    135       0.7748      0.00000
    136       0.7833      0.00000
    137       0.8095      0.00000
    138       0.8789      0.00000
    139       0.8848      0.00000
    140       0.8861      0.00000
    141       0.9366      0.00000
    142       0.9847      0.00000
    143       0.9932      0.00000
    144       1.0648      0.00000
    145       1.0719      0.00000
    146       1.1440      0.00000
    147       1.1445      0.00000
    148       1.1963      0.00000
    149       1.2231      0.00000
    150       1.2250      0.00000
    151       1.2302      0.00000
    152       1.2402      0.00000
    153       1.2589      0.00000
    154       1.2882      0.00000
    155       1.3013      0.00000
    156       1.3275      0.00000
    157       1.3767      0.00000
    158       1.3830      0.00000
    159       1.4346      0.00000
    160       1.4861      0.00000

 k-point     7 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -21.2259      2.00000
      2     -21.2213      2.00000
      3     -21.2153      2.00000
      4     -21.2077      2.00000
      5     -21.1993      2.00000
      6     -21.1903      2.00000
      7     -21.1812      2.00000
      8     -21.1729      2.00000
      9     -21.1654      2.00000
     10     -21.1596      2.00000
     11     -21.1550      2.00000
     12     -21.1546      2.00000
     13     -21.1541      2.00000
     14     -21.1531      2.00000
     15     -21.1518      2.00000
     16     -21.1503      2.00000
     17     -21.1488      2.00000
     18     -21.1476      2.00000
     19     -21.1463      2.00000
     20     -21.1457      2.00000
     21     -21.1441      2.00000
     22     -21.1441      2.00000
     23     -21.1334      2.00000
     24     -21.1334      2.00000
     25     -12.9556      2.00000
     26     -12.9544      2.00000
     27     -12.9532      2.00000
     28     -12.9523      2.00000
     29     -12.9521      2.00000
     30     -12.9505      2.00000
     31     -12.9486      2.00000
     32     -12.9474      2.00000
     33     -12.9436      2.00000
     34     -12.9431      2.00000
     35     -12.9368      2.00000
     36     -12.9368      2.00000
     37     -12.9285      2.00000
     38     -12.9281      2.00000
     39     -12.9189      2.00000
     40     -12.9182      2.00000
     41     -12.9083      2.00000
     42     -12.9077      2.00000
     43     -12.8984      2.00000
     44     -12.8979      2.00000
     45     -12.8905      2.00000
     46     -12.8903      2.00000
     47     -12.8859      2.00000
     48     -12.8858      2.00000
     49      -7.5609      2.00000
     50      -7.5571      2.00000
     51      -7.5445      2.00000
     52      -7.5305      2.00000
     53      -7.5195      2.00000
     54      -7.4916      2.00000
     55      -7.4879      2.00000
     56      -7.4530      2.00000
     57      -7.4455      2.00000
     58      -7.4198      2.00000
     59      -7.3974      2.00000
     60      -7.3962      2.00000
     61      -7.3854      2.00000
     62      -7.3789      2.00000
     63      -7.3719      2.00000
     64      -7.3621      2.00000
     65      -7.3613      2.00000
     66      -7.3506      2.00000
     67      -7.3068      2.00000
     68      -7.2767      2.00000
     69      -7.2764      2.00000
     70      -7.2660      2.00000
     71      -7.2567      2.00000
     72      -7.2556      2.00000
     73      -7.2333      2.00000
     74      -7.2292      2.00000
     75      -7.2285      2.00000
     76      -7.2107      2.00000
     77      -7.2090      2.00000
     78      -7.2047      2.00000
     79      -7.1951      2.00000
     80      -7.1899      2.00000
     81      -7.1681      2.00000
     82      -7.1677      2.00000
     83      -7.1507      2.00000
     84      -7.1439      2.00000
     85      -7.1404      2.00000
     86      -7.1339      2.00000
     87      -7.1160      2.00000
     88      -7.0889      2.00000
     89      -7.0787      2.00000
     90      -7.0712      2.00000
     91      -7.0556      2.00000
     92      -7.0529      2.00000
     93      -7.0507      2.00000
     94      -7.0443      2.00000
     95      -7.0411      2.00000
     96      -7.0240      2.00000
     97      -7.0199      2.00000
     98      -7.0186      2.00000
     99      -7.0143      2.00000
    100      -7.0008      2.00000
    101      -6.9893      2.00000
    102      -6.9855      2.00000
    103      -6.9820      2.00000
    104      -6.9722      2.00000
    105      -6.9637      2.00000
    106      -6.9568      2.00000
    107      -6.9551      2.00000
    108      -6.9501      2.00000
    109      -6.9491      2.00000
    110      -6.9444      2.00000
    111      -6.9402      2.00000
    112      -6.9388      2.00000
    113      -6.9384      2.00000
    114      -6.9365      2.00000
    115      -6.9300      2.00000
    116      -6.9042      2.00000
    117      -6.8770      2.00000
    118      -6.8544      2.00000
    119      -6.8382      2.00000
    120      -6.8291      2.00000
    121       0.2592      0.00000
    122       0.2604      0.00000
    123       0.2623      0.00000
    124       0.2693      0.00000
    125       0.2754      0.00000
    126       0.2884      0.00000
    127       0.3108      0.00000
    128       0.3192      0.00000
    129       0.3612      0.00000
    130       0.3756      0.00000
    131       0.4129      0.00000
    132       0.4666      0.00000
    133       0.4729      0.00000
    134       0.4765      0.00000
    135       0.4822      0.00000
    136       0.5084      0.00000
    137       0.5277      0.00000
    138       0.5520      0.00000
    139       0.5587      0.00000
    140       0.5830      0.00000
    141       0.5973      0.00000
    142       0.6006      0.00000
    143       0.6286      0.00000
    144       0.6360      0.00000
    145       0.6641      0.00000
    146       0.7194      0.00000
    147       0.7504      0.00000
    148       0.7520      0.00000
    149       0.8060      0.00000
    150       0.8309      0.00000
    151       0.8851      0.00000
    152       0.8876      0.00000
    153       0.9046      0.00000
    154       0.9046      0.00000
    155       0.9062      0.00000
    156       0.9113      0.00000
    157       0.9240      0.00000
    158       0.9461      0.00000
    159       0.9489      0.00000
    160       0.9797      0.00000

 k-point     8 :       0.0000    0.2000    0.4000
  band No.  band energies     occupation 
      1     -21.2194      2.00000
      2     -21.2150      2.00000
      3     -21.2094      2.00000
      4     -21.2022      2.00000
      5     -21.1944      2.00000
      6     -21.1859      2.00000
      7     -21.1774      2.00000
      8     -21.1696      2.00000
      9     -21.1630      2.00000
     10     -21.1626      2.00000
     11     -21.1610      2.00000
     12     -21.1589      2.00000
     13     -21.1573      2.00000
     14     -21.1564      2.00000
     15     -21.1538      2.00000
     16     -21.1529      2.00000
     17     -21.1521      2.00000
     18     -21.1512      2.00000
     19     -21.1484      2.00000
     20     -21.1463      2.00000
     21     -21.1443      2.00000
     22     -21.1437      2.00000
     23     -21.1357      2.00000
     24     -21.1356      2.00000
     25     -12.9669      2.00000
     26     -12.9653      2.00000
     27     -12.9627      2.00000
     28     -12.9611      2.00000
     29     -12.9569      2.00000
     30     -12.9555      2.00000
     31     -12.9506      2.00000
     32     -12.9494      2.00000
     33     -12.9445      2.00000
     34     -12.9437      2.00000
     35     -12.9380      2.00000
     36     -12.9377      2.00000
     37     -12.9309      2.00000
     38     -12.9308      2.00000
     39     -12.9231      2.00000
     40     -12.9227      2.00000
     41     -12.9142      2.00000
     42     -12.9139      2.00000
     43     -12.9058      2.00000
     44     -12.9057      2.00000
     45     -12.8992      2.00000
     46     -12.8991      2.00000
     47     -12.8955      2.00000
     48     -12.8951      2.00000
     49      -7.5290      2.00000
     50      -7.5163      2.00000
     51      -7.5079      2.00000
     52      -7.5040      2.00000
     53      -7.4862      2.00000
     54      -7.4778      2.00000
     55      -7.4666      2.00000
     56      -7.4526      2.00000
     57      -7.4499      2.00000
     58      -7.4431      2.00000
     59      -7.4409      2.00000
     60      -7.4242      2.00000
     61      -7.4074      2.00000
     62      -7.4010      2.00000
     63      -7.3734      2.00000
     64      -7.3719      2.00000
     65      -7.3435      2.00000
     66      -7.3367      2.00000
     67      -7.3135      2.00000
     68      -7.3017      2.00000
     69      -7.2853      2.00000
     70      -7.2682      2.00000
     71      -7.2630      2.00000
     72      -7.2410      2.00000
     73      -7.2378      2.00000
     74      -7.2136      2.00000
     75      -7.2129      2.00000
     76      -7.2069      2.00000
     77      -7.1952      2.00000
     78      -7.1844      2.00000
     79      -7.1790      2.00000
     80      -7.1746      2.00000
     81      -7.1590      2.00000
     82      -7.1575      2.00000
     83      -7.1414      2.00000
     84      -7.1343      2.00000
     85      -7.1193      2.00000
     86      -7.1142      2.00000
     87      -7.1009      2.00000
     88      -7.0856      2.00000
     89      -7.0718      2.00000
     90      -7.0582      2.00000
     91      -7.0553      2.00000
     92      -7.0527      2.00000
     93      -7.0356      2.00000
     94      -7.0287      2.00000
     95      -7.0258      2.00000
     96      -7.0071      2.00000
     97      -6.9998      2.00000
     98      -6.9937      2.00000
     99      -6.9924      2.00000
    100      -6.9901      2.00000
    101      -6.9827      2.00000
    102      -6.9778      2.00000
    103      -6.9712      2.00000
    104      -6.9690      2.00000
    105      -6.9596      2.00000
    106      -6.9560      2.00000
    107      -6.9524      2.00000
    108      -6.9419      2.00000
    109      -6.9327      2.00000
    110      -6.9216      2.00000
    111      -6.9167      2.00000
    112      -6.9109      2.00000
    113      -6.9024      2.00000
    114      -6.8955      2.00000
    115      -6.8896      2.00000
    116      -6.8813      2.00000
    117      -6.8716      2.00000
    118      -6.8624      2.00000
    119      -6.8508      2.00000
    120      -6.8428      2.00000
    121       0.1447      0.00000
    122       0.1502      0.00000
    123       0.1732      0.00000
    124       0.1848      0.00000
    125       0.2101      0.00000
    126       0.2436      0.00000
    127       0.2595      0.00000
    128       0.3093      0.00000
    129       0.3174      0.00000
    130       0.3435      0.00000
    131       0.3618      0.00000
    132       0.3646      0.00000
    133       0.3802      0.00000
    134       0.3872      0.00000
    135       0.4140      0.00000
    136       0.4209      0.00000
    137       0.4707      0.00000
    138       0.5080      0.00000
    139       0.5133      0.00000
    140       0.5528      0.00000
    141       0.5880      0.00000
    142       0.5967      0.00000
    143       0.6020      0.00000
    144       0.6227      0.00000
    145       0.6481      0.00000
    146       0.7135      0.00000
    147       0.7429      0.00000
    148       0.7475      0.00000
    149       0.7779      0.00000
    150       0.7816      0.00000
    151       0.7964      0.00000
    152       0.8114      0.00000
    153       0.8233      0.00000
    154       0.8261      0.00000
    155       0.8422      0.00000
    156       0.8428      0.00000
    157       0.8731      0.00000
    158       0.8878      0.00000
    159       0.8946      0.00000
    160       0.8985      0.00000

 k-point     9 :       0.0000    0.4000    0.4000
  band No.  band energies     occupation 
      1     -21.2024      2.00000
      2     -21.1987      2.00000
      3     -21.1940      2.00000
      4     -21.1880      2.00000
      5     -21.1816      2.00000
      6     -21.1813      2.00000
      7     -21.1783      2.00000
      8     -21.1750      2.00000
      9     -21.1747      2.00000
     10     -21.1707      2.00000
     11     -21.1677      2.00000
     12     -21.1662      2.00000
     13     -21.1615      2.00000
     14     -21.1613      2.00000
     15     -21.1565      2.00000
     16     -21.1558      2.00000
     17     -21.1522      2.00000
     18     -21.1517      2.00000
     19     -21.1484      2.00000
     20     -21.1475      2.00000
     21     -21.1472      2.00000
     22     -21.1461      2.00000
     23     -21.1411      2.00000
     24     -21.1409      2.00000
     25     -12.9797      2.00000
     26     -12.9790      2.00000
     27     -12.9741      2.00000
     28     -12.9735      2.00000
     29     -12.9662      2.00000
     30     -12.9656      2.00000
     31     -12.9571      2.00000
     32     -12.9566      2.00000
     33     -12.9479      2.00000
     34     -12.9476      2.00000
     35     -12.9393      2.00000
     36     -12.9391      2.00000
     37     -12.9322      2.00000
     38     -12.9322      2.00000
     39     -12.9271      2.00000
     40     -12.9269      2.00000
     41     -12.9228      2.00000
     42     -12.9227      2.00000
     43     -12.9189      2.00000
     44     -12.9187      2.00000
     45     -12.9158      2.00000
     46     -12.9154      2.00000
     47     -12.9143      2.00000
     48     -12.9137      2.00000
     49      -7.4620      2.00000
     50      -7.4583      2.00000
     51      -7.4533      2.00000
     52      -7.4503      2.00000
     53      -7.4481      2.00000
     54      -7.4477      2.00000
     55      -7.4430      2.00000
     56      -7.4391      2.00000
     57      -7.4324      2.00000
     58      -7.4299      2.00000
     59      -7.4259      2.00000
     60      -7.4146      2.00000
     61      -7.4120      2.00000
     62      -7.4099      2.00000
     63      -7.3993      2.00000
     64      -7.3972      2.00000
     65      -7.3904      2.00000
     66      -7.3776      2.00000
     67      -7.3662      2.00000
     68      -7.3416      2.00000
     69      -7.3209      2.00000
     70      -7.3186      2.00000
     71      -7.3008      2.00000
     72      -7.2907      2.00000
     73      -7.2780      2.00000
     74      -7.2681      2.00000
     75      -7.2424      2.00000
     76      -7.2401      2.00000
     77      -7.1943      2.00000
     78      -7.1903      2.00000
     79      -7.1432      2.00000
     80      -7.1395      2.00000
     81      -7.1088      2.00000
     82      -7.0847      2.00000
     83      -7.0798      2.00000
     84      -7.0477      2.00000
     85      -7.0417      2.00000
     86      -7.0389      2.00000
     87      -7.0290      2.00000
     88      -7.0171      2.00000
     89      -7.0084      2.00000
     90      -7.0074      2.00000
     91      -7.0067      2.00000
     92      -6.9964      2.00000
     93      -6.9947      2.00000
     94      -6.9858      2.00000
     95      -6.9844      2.00000
     96      -6.9808      2.00000
     97      -6.9752      2.00000
     98      -6.9723      2.00000
     99      -6.9688      2.00000
    100      -6.9665      2.00000
    101      -6.9596      2.00000
    102      -6.9593      2.00000
    103      -6.9489      2.00000
    104      -6.9475      2.00000
    105      -6.9416      2.00000
    106      -6.9415      2.00000
    107      -6.9353      2.00000
    108      -6.9281      2.00000
    109      -6.9197      2.00000
    110      -6.9187      2.00000
    111      -6.9145      2.00000
    112      -6.9051      2.00000
    113      -6.8982      2.00000
    114      -6.8918      2.00000
    115      -6.8911      2.00000
    116      -6.8791      2.00000
    117      -6.8732      2.00000
    118      -6.8697      2.00000
    119      -6.8631      2.00000
    120      -6.8580      2.00000
    121      -0.0045      0.00000
    122       0.0174      0.00000
    123       0.0388      0.00000
    124       0.0683      0.00000
    125       0.1046      0.00000
    126       0.1468      0.00000
    127       0.1849      0.00000
    128       0.2264      0.00000
    129       0.2438      0.00000
    130       0.2613      0.00000
    131       0.2725      0.00000
    132       0.2901      0.00000
    133       0.3150      0.00000
    134       0.3224      0.00000
    135       0.3525      0.00000
    136       0.3541      0.00000
    137       0.3699      0.00000
    138       0.3843      0.00000
    139       0.4127      0.00000
    140       0.4358      0.00000
    141       0.4593      0.00000
    142       0.4721      0.00000
    143       0.5347      0.00000
    144       0.5557      0.00000
    145       0.5698      0.00000
    146       0.5723      0.00000
    147       0.5794      0.00000
    148       0.5928      0.00000
    149       0.6161      0.00000
    150       0.6238      0.00000
    151       0.6441      0.00000
    152       0.6689      0.00000
    153       0.6830      0.00000
    154       0.7057      0.00000
    155       0.7576      0.00000
    156       0.7623      0.00000
    157       0.8306      0.00000
    158       0.8337      0.00000
    159       0.9005      0.00000
    160       0.9262      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   8.508  -0.000  -0.000
 -0.005  -0.006   0.000  -4.380   0.000  -0.000   8.553  -0.000
  0.000   0.000   0.000   0.000  -4.349  -0.000  -0.000   8.508
  0.000   0.000   8.508  -0.000  -0.000 -18.778   0.000   0.000
  0.019   0.025  -0.000   8.553  -0.000   0.000 -18.843   0.000
 -0.000  -0.000  -0.000  -0.000   8.508   0.000   0.000 -18.777
 total augmentation occupancy for first ion, spin component:           1
  8.572  -3.831  -0.001  -1.188  -0.001  -0.000  -0.224  -0.000
 -3.831   1.837   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      3.6712: real time      3.7033
    FORLOC:  cpu time      0.3538: real time      0.3560
    FORNL :  cpu time     16.7986: real time     16.9566
    STRESS:  cpu time     77.0562: real time     77.8190
    FORCOR:  cpu time      1.1875: real time      1.1963
    FORHAR:  cpu time      0.5840: real time      0.5876
    MIXING:  cpu time      0.0981: real time      0.0991
    OFIELD:  cpu time      0.0002: real time      0.0004

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

         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      0.4497: real time      0.4523

  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-56780.94939 58109.49788346233.43580************    -0.00000     0.00000
  E(xc)    -940.44856  -939.90613  -904.66146    -0.09017     0.00000     0.00000
  Local  115574.92788************************678081.56630     0.00000    -0.00000
  n-local  -334.49767  -334.59742  -463.07029     0.05323     0.44401    -0.38056
  augment    14.33541    14.38631    12.81105    -0.01022     0.00000    -0.00003
  Kinetic  4201.67244  4200.95257  3468.02507    -0.19428    -2.41461     2.10078
  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       0.09012     0.16087     0.05626    -0.00617     0.00000     0.00000
  in kB       0.07107     0.12687     0.04437    -0.00487     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   -.225E-01 -.231E-01 -.680E+01   -.500E-02 -.422E-02 -.268E-02
   -.980E+03 -.828E+03 -.133E+03   0.980E+03 0.828E+03 0.140E+03   0.142E-03 0.227E-03 -.686E+01   0.390E-02 0.324E-02 -.410E-02
   -.120E+04 -.101E+04 -.135E+03   0.120E+04 0.101E+04 0.141E+03   0.225E-01 0.231E-01 -.680E+01   0.500E-02 0.422E-02 -.268E-02
   -.109E+03 -.920E+02 -.133E+03   0.109E+03 0.920E+02 0.140E+03   -.103E-03 -.742E-04 -.686E+01   -.135E-02 -.108E-02 0.680E-02
   0.109E+03 0.920E+02 -.133E+03   -.109E+03 -.920E+02 0.140E+03   0.103E-03 0.742E-04 -.686E+01   0.135E-02 0.108E-02 0.680E-02
   0.327E+03 0.276E+03 -.133E+03   -.327E+03 -.276E+03 0.140E+03   0.151E-03 0.119E-03 -.686E+01   0.383E-02 0.322E-02 0.293E-02
   -.327E+03 -.276E+03 -.133E+03   0.327E+03 0.276E+03 0.140E+03   -.151E-03 -.119E-03 -.686E+01   -.383E-02 -.322E-02 0.293E-02
   0.327E+03 0.276E+03 -.133E+03   -.327E+03 -.276E+03 0.140E+03   0.151E-03 0.119E-03 -.686E+01   0.383E-02 0.322E-02 0.293E-02
   0.544E+03 0.460E+03 -.133E+03   -.544E+03 -.460E+03 0.140E+03   0.910E-04 0.576E-04 -.686E+01   0.152E-02 0.121E-02 -.136E-03
   -.327E+03 -.276E+03 -.133E+03   0.327E+03 0.276E+03 0.140E+03   -.151E-03 -.119E-03 -.686E+01   -.383E-02 -.322E-02 0.293E-02
   0.109E+03 0.920E+02 -.133E+03   -.109E+03 -.920E+02 0.140E+03   0.103E-03 0.742E-04 -.686E+01   0.135E-02 0.108E-02 0.680E-02
   0.544E+03 0.460E+03 -.133E+03   -.544E+03 -.460E+03 0.140E+03   0.910E-04 0.576E-04 -.686E+01   0.152E-02 0.121E-02 -.136E-03
   -.544E+03 -.460E+03 -.133E+03   0.544E+03 0.460E+03 0.140E+03   -.910E-04 -.576E-04 -.686E+01   -.152E-02 -.121E-02 -.136E-03
   -.120E+04 -.101E+04 -.135E+03   0.120E+04 0.101E+04 0.141E+03   0.225E-01 0.231E-01 -.680E+01   0.500E-02 0.422E-02 -.268E-02
   0.980E+03 0.828E+03 -.133E+03   -.980E+03 -.828E+03 0.140E+03   -.142E-03 -.227E-03 -.686E+01   -.390E-02 -.324E-02 -.410E-02
   -.762E+03 -.644E+03 -.133E+03   0.762E+03 0.644E+03 0.140E+03   -.102E-03 -.674E-04 -.686E+01   0.276E-02 0.235E-02 -.243E-02
   -.544E+03 -.460E+03 -.133E+03   0.544E+03 0.460E+03 0.140E+03   -.910E-04 -.576E-04 -.686E+01   -.152E-02 -.121E-02 -.136E-03
   -.762E+03 -.644E+03 -.133E+03   0.762E+03 0.644E+03 0.140E+03   -.102E-03 -.674E-04 -.686E+01   0.276E-02 0.235E-02 -.243E-02
   0.980E+03 0.828E+03 -.133E+03   -.980E+03 -.828E+03 0.140E+03   -.142E-03 -.227E-03 -.686E+01   -.390E-02 -.324E-02 -.410E-02
   0.762E+03 0.644E+03 -.133E+03   -.762E+03 -.644E+03 0.140E+03   0.102E-03 0.674E-04 -.686E+01   -.276E-02 -.235E-02 -.243E-02
   -.109E+03 -.920E+02 -.133E+03   0.109E+03 0.920E+02 0.140E+03   -.103E-03 -.742E-04 -.686E+01   -.135E-02 -.108E-02 0.680E-02
   0.762E+03 0.644E+03 -.133E+03   -.762E+03 -.644E+03 0.140E+03   0.102E-03 0.674E-04 -.686E+01   -.276E-02 -.235E-02 -.243E-02
   -.980E+03 -.828E+03 -.133E+03   0.980E+03 0.828E+03 0.140E+03   0.142E-03 0.227E-03 -.686E+01   0.390E-02 0.324E-02 -.410E-02
   0.120E+04 0.101E+04 -.135E+03   -.120E+04 -.101E+04 0.141E+03   -.225E-01 -.231E-01 -.680E+01   -.500E-02 -.422E-02 -.268E-02
   -.816E+02 -.690E+02 -.325E+02   0.816E+02 0.690E+02 0.385E+02   0.719E-04 0.594E-04 -.603E+01   -.685E-03 -.534E-03 0.731E-03
   -.191E+03 -.161E+03 -.325E+02   0.191E+03 0.161E+03 0.385E+02   -.462E-04 -.412E-04 -.603E+01   0.681E-03 0.598E-03 -.485E-03
   -.136E+03 -.115E+03 -.325E+02   0.136E+03 0.115E+03 0.385E+02   0.310E-04 0.243E-04 -.603E+01   -.255E-03 -.168E-03 -.137E-04
   -.272E+02 -.230E+02 -.325E+02   0.272E+02 0.230E+02 0.385E+02   0.247E-04 0.180E-04 -.603E+01   -.187E-03 -.128E-03 0.161E-02
   -.136E+03 -.115E+03 -.325E+02   0.136E+03 0.115E+03 0.385E+02   0.310E-04 0.243E-04 -.603E+01   -.255E-03 -.168E-03 -.137E-04
   -.816E+02 -.690E+02 -.325E+02   0.816E+02 0.690E+02 0.385E+02   0.719E-04 0.594E-04 -.603E+01   -.685E-03 -.534E-03 0.731E-03
   -.245E+03 -.207E+03 -.325E+02   0.245E+03 0.207E+03 0.385E+02   -.373E-04 -.180E-04 -.603E+01   0.937E-03 0.787E-03 -.588E-03
   -.272E+02 -.230E+02 -.325E+02   0.272E+02 0.230E+02 0.385E+02   0.247E-04 0.180E-04 -.603E+01   -.187E-03 -.128E-03 0.161E-02
   0.816E+02 0.690E+02 -.325E+02   -.816E+02 -.690E+02 0.385E+02   -.719E-04 -.594E-04 -.603E+01   0.685E-03 0.534E-03 0.731E-03
   0.272E+02 0.230E+02 -.325E+02   -.272E+02 -.230E+02 0.385E+02   -.247E-04 -.180E-04 -.603E+01   0.187E-03 0.128E-03 0.161E-02
   0.300E+03 0.254E+03 -.327E+02   -.300E+03 -.254E+03 0.388E+02   -.601E-02 -.932E-02 -.603E+01   -.114E-02 -.963E-03 -.889E-03
   0.245E+03 0.207E+03 -.325E+02   -.245E+03 -.207E+03 0.385E+02   0.373E-04 0.180E-04 -.603E+01   -.937E-03 -.787E-03 -.588E-03
   -.191E+03 -.161E+03 -.325E+02   0.191E+03 0.161E+03 0.385E+02   -.462E-04 -.412E-04 -.603E+01   0.681E-03 0.598E-03 -.485E-03
   -.245E+03 -.207E+03 -.325E+02   0.245E+03 0.207E+03 0.385E+02   -.373E-04 -.180E-04 -.603E+01   0.937E-03 0.787E-03 -.588E-03
   -.300E+03 -.254E+03 -.327E+02   0.300E+03 0.254E+03 0.388E+02   0.601E-02 0.932E-02 -.603E+01   0.114E-02 0.963E-03 -.889E-03
   0.816E+02 0.690E+02 -.325E+02   -.816E+02 -.690E+02 0.385E+02   -.719E-04 -.594E-04 -.603E+01   0.685E-03 0.534E-03 0.731E-03
   0.136E+03 0.115E+03 -.325E+02   -.136E+03 -.115E+03 0.385E+02   -.310E-04 -.243E-04 -.603E+01   0.255E-03 0.168E-03 -.137E-04
   0.300E+03 0.254E+03 -.327E+02   -.300E+03 -.254E+03 0.388E+02   -.601E-02 -.932E-02 -.603E+01   -.114E-02 -.963E-03 -.889E-03
   0.272E+02 0.230E+02 -.325E+02   -.272E+02 -.230E+02 0.385E+02   -.247E-04 -.180E-04 -.603E+01   0.187E-03 0.128E-03 0.161E-02
   0.136E+03 0.115E+03 -.325E+02   -.136E+03 -.115E+03 0.385E+02   -.310E-04 -.243E-04 -.603E+01   0.255E-03 0.168E-03 -.137E-04
   0.191E+03 0.161E+03 -.325E+02   -.191E+03 -.161E+03 0.385E+02   0.462E-04 0.412E-04 -.603E+01   -.681E-03 -.598E-03 -.485E-03
   0.191E+03 0.161E+03 -.325E+02   -.191E+03 -.161E+03 0.385E+02   0.462E-04 0.412E-04 -.603E+01   -.681E-03 -.598E-03 -.485E-03
   0.245E+03 0.207E+03 -.325E+02   -.245E+03 -.207E+03 0.385E+02   0.373E-04 0.180E-04 -.603E+01   -.937E-03 -.787E-03 -.588E-03
   -.300E+03 -.254E+03 -.327E+02   0.300E+03 0.254E+03 0.388E+02   0.601E-02 0.932E-02 -.603E+01   0.114E-02 0.963E-03 -.889E-03
   -.150E+04 -.126E+04 0.143E+03   0.150E+04 0.126E+04 -.180E+03   -.127E-01 -.537E-01 0.373E+02   0.602E-02 0.508E-02 0.437E-02
   -.953E+03 -.805E+03 0.141E+03   0.953E+03 0.805E+03 -.179E+03   -.717E-03 -.590E-03 0.372E+02   0.311E-02 0.256E-02 0.340E-02
   -.122E+04 -.103E+04 0.141E+03   0.122E+04 0.103E+04 -.179E+03   -.130E-02 -.993E-03 0.372E+02   0.459E-02 0.382E-02 0.403E-02
   -.122E+04 -.103E+04 0.141E+03   0.122E+04 0.103E+04 -.179E+03   -.130E-02 -.993E-03 0.372E+02   0.459E-02 0.382E-02 0.403E-02
   -.953E+03 -.805E+03 0.141E+03   0.953E+03 0.805E+03 -.179E+03   -.717E-03 -.590E-03 0.372E+02   0.311E-02 0.256E-02 0.340E-02
   -.136E+03 -.115E+03 0.141E+03   0.136E+03 0.115E+03 -.179E+03   0.127E-03 0.123E-03 0.372E+02   -.208E-02 -.169E-02 -.840E-02
   -.680E+03 -.575E+03 0.141E+03   0.680E+03 0.575E+03 -.179E+03   0.156E-03 0.171E-03 0.372E+02   -.257E-02 -.217E-02 0.558E-03
   0.150E+04 0.126E+04 0.143E+03   -.150E+04 -.126E+04 -.180E+03   0.127E-01 0.537E-01 0.373E+02   -.602E-02 -.508E-02 0.437E-02
   0.122E+04 0.103E+04 0.141E+03   -.122E+04 -.103E+04 -.179E+03   0.130E-02 0.993E-03 0.372E+02   -.459E-02 -.382E-02 0.403E-02
   0.122E+04 0.103E+04 0.141E+03   -.122E+04 -.103E+04 -.179E+03   0.130E-02 0.993E-03 0.372E+02   -.459E-02 -.382E-02 0.403E-02
   0.953E+03 0.805E+03 0.141E+03   -.953E+03 -.805E+03 -.179E+03   0.717E-03 0.590E-03 0.372E+02   -.311E-02 -.256E-02 0.340E-02
   0.953E+03 0.805E+03 0.141E+03   -.953E+03 -.805E+03 -.179E+03   0.717E-03 0.590E-03 0.372E+02   -.311E-02 -.256E-02 0.340E-02
   0.680E+03 0.575E+03 0.141E+03   -.680E+03 -.575E+03 -.179E+03   -.156E-03 -.171E-03 0.372E+02   0.257E-02 0.217E-02 0.558E-03
   0.680E+03 0.575E+03 0.141E+03   -.680E+03 -.575E+03 -.179E+03   -.156E-03 -.171E-03 0.372E+02   0.257E-02 0.217E-02 0.558E-03
   0.408E+03 0.345E+03 0.141E+03   -.408E+03 -.345E+03 -.179E+03   -.541E-03 -.505E-03 0.372E+02   0.580E-02 0.489E-02 -.352E-02
   0.408E+03 0.345E+03 0.141E+03   -.408E+03 -.345E+03 -.179E+03   -.541E-03 -.505E-03 0.372E+02   0.580E-02 0.489E-02 -.352E-02
   0.136E+03 0.115E+03 0.141E+03   -.136E+03 -.115E+03 -.179E+03   -.127E-03 -.123E-03 0.372E+02   0.208E-02 0.169E-02 -.840E-02
   0.136E+03 0.115E+03 0.141E+03   -.136E+03 -.115E+03 -.179E+03   -.127E-03 -.123E-03 0.372E+02   0.208E-02 0.169E-02 -.840E-02
   -.150E+04 -.126E+04 0.143E+03   0.150E+04 0.126E+04 -.180E+03   -.127E-01 -.537E-01 0.373E+02   0.602E-02 0.508E-02 0.437E-02
   -.136E+03 -.115E+03 0.141E+03   0.136E+03 0.115E+03 -.179E+03   0.127E-03 0.123E-03 0.372E+02   -.208E-02 -.169E-02 -.840E-02
   -.408E+03 -.345E+03 0.141E+03   0.408E+03 0.345E+03 -.179E+03   0.541E-03 0.505E-03 0.372E+02   -.580E-02 -.489E-02 -.352E-02
   -.408E+03 -.345E+03 0.141E+03   0.408E+03 0.345E+03 -.179E+03   0.541E-03 0.505E-03 0.372E+02   -.580E-02 -.489E-02 -.352E-02
   -.680E+03 -.575E+03 0.141E+03   0.680E+03 0.575E+03 -.179E+03   0.156E-03 0.171E-03 0.372E+02   -.257E-02 -.217E-02 0.558E-03
   0.150E+04 0.126E+04 0.143E+03   -.150E+04 -.126E+04 -.180E+03   0.127E-01 0.537E-01 0.373E+02   -.602E-02 -.508E-02 0.437E-02
 -----------------------------------------------------------------------------------------------
   -.741E-05 -.710E-05 -.585E+03   0.114E-11 0.205E-11 0.739E-12   0.139E-16 -.694E-17 0.585E+03   0.181E-05 0.153E-05 0.472E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     26.18225      0.00000      0.06171        -0.001833     -0.000796     -0.018672
     66.36855      0.00000      0.06171        -0.002073     -0.001768      0.002603
     68.37787      2.37830      2.18482         0.001833      0.000796     -0.018672
     50.29403      0.00000      0.06171        -0.000028     -0.000028     -0.005671
     44.26609      2.37830      2.18482         0.000028      0.000028     -0.005671
     42.25677      0.00000      0.06171         0.000126      0.000116     -0.002753
     52.30335      2.37830      2.18482        -0.000126     -0.000116     -0.002753
     40.24746      2.37830      2.18482         0.000126      0.000116     -0.002753
     38.23814      0.00000      0.06171         0.000116      0.000100     -0.000668
     54.31266      0.00000      0.06171        -0.000126     -0.000116     -0.002753
     46.27540      0.00000      0.06171         0.000028      0.000028     -0.005671
     36.22883      2.37830      2.18482         0.000116      0.000100     -0.000668
     56.32198      2.37830      2.18482        -0.000116     -0.000100     -0.000668
     70.38718      0.00000      0.06171         0.001833      0.000796     -0.018672
     28.19157      2.37830      2.18482         0.002073      0.001768      0.002603
     60.34061      2.37830      2.18482        -0.000265     -0.000214      0.001312
     58.33129      0.00000      0.06171        -0.000116     -0.000100     -0.000668
     62.34992      0.00000      0.06171        -0.000265     -0.000214      0.001312
     30.20088      0.00000      0.06171         0.002073      0.001768      0.002603
     34.21951      0.00000      0.06171         0.000265      0.000214      0.001312
     48.28472      2.37830      2.18482        -0.000028     -0.000028     -0.005671
     32.21020      2.37830      2.18482         0.000265      0.000214      0.001312
     64.35924      2.37830      2.18482        -0.002073     -0.001768      0.002603
     24.17294      2.37830      2.18482        -0.001833     -0.000796     -0.018672
     52.30335      2.37830      3.27724        -0.000012     -0.000004      0.000202
     62.34992      0.00000      1.15413        -0.000019     -0.000009      0.000631
     56.32198      2.37830      3.27724        -0.000021     -0.000012      0.000417
     48.28472      2.37830      3.27724         0.000020      0.000018     -0.000192
     58.33129      0.00000      1.15413        -0.000021     -0.000012      0.000417
     54.31266      0.00000      1.15413        -0.000012     -0.000004      0.000202
     64.35924      2.37830      3.27724        -0.000515     -0.000441      0.000913
     50.29403      0.00000      1.15413         0.000020      0.000018     -0.000192
     42.25677      0.00000      1.15413         0.000012      0.000004      0.000202
     44.26609      2.37830      3.27724        -0.000020     -0.000018     -0.000192
     26.18225      0.00000      1.15413         0.000930      0.000198      0.018517
     28.19157      2.37830      3.27724         0.000515      0.000441      0.000913
     60.34061      2.37830      3.27724        -0.000019     -0.000009      0.000631
     66.36855      0.00000      1.15413        -0.000515     -0.000441      0.000913
     68.37787      2.37830      3.27724        -0.000930     -0.000198      0.018517
     40.24746      2.37830      3.27724         0.000012      0.000004      0.000202
     38.23814      0.00000      1.15413         0.000021      0.000012      0.000417
     24.17294      2.37830      3.27724         0.000930      0.000198      0.018517
     46.27540      0.00000      1.15413        -0.000020     -0.000018     -0.000192
     36.22883      2.37830      3.27724         0.000021      0.000012      0.000417
     34.21951      0.00000      1.15413         0.000019      0.000009      0.000631
     32.21020      2.37830      3.27724         0.000019      0.000009      0.000631
     30.20088      0.00000      1.15413         0.000515      0.000441      0.000913
     70.38718      0.00000      1.15413        -0.000930     -0.000198      0.018517
     68.37787      2.37830      1.02490         0.006471      0.006268      0.000007
     62.34992      0.00000      3.14801        -0.000401     -0.000325     -0.001790
     64.35924      2.37830      1.02490        -0.002142     -0.001818     -0.003097
     66.36855      0.00000      3.14801        -0.002142     -0.001818     -0.003097
     60.34061      2.37830      1.02490        -0.000401     -0.000325     -0.001790
     48.28472      2.37830      1.02490         0.000019      0.000026      0.005504
     56.32198      2.37830      1.02490        -0.000033      0.000011      0.000341
     26.18225      0.00000      3.14801        -0.006471     -0.006268      0.000007
     28.19157      2.37830      1.02490         0.002142      0.001818     -0.003097
     30.20088      0.00000      3.14801         0.002142      0.001818     -0.003097
     32.21020      2.37830      1.02490         0.000401      0.000325     -0.001790
     34.21951      0.00000      3.14801         0.000401      0.000325     -0.001790
     36.22883      2.37830      1.02490         0.000033     -0.000011      0.000341
     38.23814      0.00000      3.14801         0.000033     -0.000011      0.000341
     40.24746      2.37830      1.02490        -0.000064     -0.000091      0.002395
     42.25677      0.00000      3.14801        -0.000064     -0.000091      0.002395
     44.26609      2.37830      1.02490        -0.000019     -0.000026      0.005504
     46.27540      0.00000      3.14801        -0.000019     -0.000026      0.005504
     70.38718      0.00000      3.14801         0.006471      0.006268      0.000007
     50.29403      0.00000      3.14801         0.000019      0.000026      0.005504
     52.30335      2.37830      1.02490         0.000064      0.000091      0.002395
     54.31266      0.00000      3.14801         0.000064      0.000091      0.002395
     58.33129      0.00000      3.14801        -0.000033      0.000011      0.000341
     24.17294      2.37830      1.02490        -0.006471     -0.006268      0.000007
 -----------------------------------------------------------------------------------
    total drift:                               -0.000006     -0.000006      0.003112


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -484.61052765 eV

  energy  without entropy=     -484.61052765  energy(sigma->0) =     -484.61052765
 


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


    POTLOK:  cpu time      0.9766: real time      0.9831


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


 writing wavefunctions
     LOOP+:  cpu time   3238.4693: real time   3270.7666
    4ORBIT:  cpu time      0.0000: real time      0.0000

 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):     3303.304
                            User time (sec):     3214.713
                          System time (sec):       88.590
                         Elapsed time (sec):     3336.593
  
                   Maximum memory used (kb):     1015500.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       740642
                          Major page faults:          117
                 Voluntary context switches:         1374
