 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.22  17:07:15
 running   32 mpi-ranks, on    1 nodes
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORE=   4 cores,    4 groups


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


 INCAR:
   NPAR = 4
   KPAR = 2
   GGA = PE
   IVDW = 12
   LDIPOL = .TRUE.
   IDIPOL = 3
   DIPOL = 0.5 0.5 0.5
   IBRION = -1
   LWAVE = TRUE
   LCHARG = TRUE
   ENCUT = 900.000     	
   EDIFF = 1.0e-06
   SIGMA = 0.02
   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  0.000  0.000  0.789-  35 1.09  67 1.16
   2  0.000  0.000  0.695-  38 1.09  50 1.16
   3  0.500  0.500  0.718-  39 1.09  49 1.16
   4  0.000  0.000  0.506-  32 1.09  66 1.16
   5  0.500  0.500  0.435-  34 1.09  65 1.16
   6  0.000  0.000  0.411-  33 1.09  62 1.16
   7  0.500  0.500  0.529-  25 1.09  69 1.16
   8  0.500  0.500  0.388-  40 1.09  63 1.16
   9  0.000  0.000  0.364-  41 1.09  60 1.16
  10  0.000  0.000  0.553-  30 1.09  68 1.16
  11  0.000  0.000  0.459-  43 1.09  64 1.16
  12  0.500  0.500  0.340-  44 1.09  61 1.16
  13  0.500  0.500  0.577-  27 1.09  55 1.16
  14  0.000  0.000  0.742-  48 1.09  52 1.16
  15  0.500  0.500  0.246-  36 1.09  57 1.16
  16  0.500  0.500  0.624-  37 1.09  53 1.16
  17  0.000  0.000  0.600-  29 1.09  70 1.16
  18  0.000  0.000  0.647-  26 1.09  71 1.16
  19  0.000  0.000  0.270-  47 1.09  56 1.16
  20  0.000  0.000  0.317-  45 1.09  58 1.16
  21  0.500  0.500  0.482-  28 1.09  54 1.16
  22  0.500  0.500  0.293-  46 1.09  59 1.16
  23  0.500  0.500  0.671-  31 1.09  51 1.16
  24  0.500  0.500  0.765-  42 1.09  72 1.16
  25  0.500  0.500  0.541-   7 1.09
  26  0.000  0.000  0.660-  18 1.09
  27  0.500  0.500  0.589-  13 1.09
  28  0.500  0.500  0.494-  21 1.09
  29  0.000  0.000  0.612-  17 1.09
  30  0.000  0.000  0.565-  10 1.09
  31  0.500  0.500  0.683-  23 1.09
  32  0.000  0.000  0.518-   4 1.09
  33  0.000  0.000  0.423-   6 1.09
  34  0.500  0.500  0.447-   5 1.09
  35  0.000  0.000  0.801-   1 1.09
  36  0.500  0.500  0.258-  15 1.09
  37  0.500  0.500  0.636-  16 1.09
  38  0.000  0.000  0.707-   2 1.09
  39  0.500  0.500  0.730-   3 1.09
  40  0.500  0.500  0.400-   8 1.09
  41  0.000  0.000  0.376-   9 1.09
  42  0.500  0.500  0.778-  24 1.09
  43  0.000  0.000  0.471-  11 1.09
  44  0.500  0.500  0.353-  12 1.09
  45  0.000  0.000  0.329-  20 1.09
  46  0.500  0.500  0.305-  22 1.09
  47  0.000  0.000  0.282-  19 1.09
  48  0.000  0.000  0.754-  14 1.09
  49  0.500  0.500  0.705-   3 1.16
  50  0.000  0.000  0.682-   2 1.16
  51  0.500  0.500  0.658-  23 1.16
  52  0.000  0.000  0.729-  14 1.16
  53  0.500  0.500  0.611-  16 1.16
  54  0.500  0.500  0.469-  21 1.16
  55  0.500  0.500  0.564-  13 1.16
  56  0.000  0.000  0.257-  19 1.16
  57  0.500  0.500  0.233-  15 1.16
  58  0.000  0.000  0.304-  20 1.16
  59  0.500  0.500  0.280-  22 1.16
  60  0.000  0.000  0.351-   9 1.16
  61  0.500  0.500  0.328-  12 1.16
  62  0.000  0.000  0.398-   6 1.16
  63  0.500  0.500  0.375-   8 1.16
  64  0.000  0.000  0.446-  11 1.16
  65  0.500  0.500  0.422-   5 1.16
  66  0.000  0.000  0.493-   4 1.16
  67  0.000  0.000  0.776-   1 1.16
  68  0.000  0.000  0.540-  10 1.16
  69  0.500  0.500  0.516-   7 1.16
  70  0.000  0.000  0.587-  17 1.16
  71  0.000  0.000  0.634-  18 1.16
  72  0.500  0.500  0.753-  24 1.16
 
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     4.0186300621
 B/A-ratio  =     1.1836383181
 C/A-ratio  =    22.3767762541
  
  Lattice vectors:
  
 A1 = (   4.0186300621,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   4.7566045276,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  89.9239857472)


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

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


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


The static configuration has the point symmetry C_2v.


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

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


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


The dynamic configuration has the point symmetry C_2v.


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


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

                                     Primitive cell                                     

  volume of cell :    1718.9000

  direct lattice vectors                    reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
     0.000000000  0.000000000 89.923985747     0.000000000  0.000000000  0.011120504

  length of vectors
     4.018630062  4.756604528 89.923985747     0.248841019  0.210234001  0.011120504

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.000000000  0.789051728
     0.000000000  0.000000000  0.694611452
     0.500000000  0.500000000  0.718221521
     0.000000000  0.000000000  0.505730899
     0.500000000  0.500000000  0.434900692
     0.000000000  0.000000000  0.411290623
     0.500000000  0.500000000  0.529340968
     0.500000000  0.500000000  0.387680554
     0.000000000  0.000000000  0.364070485
     0.000000000  0.000000000  0.552951037
     0.000000000  0.000000000  0.458510761
     0.500000000  0.500000000  0.340460416
     0.500000000  0.500000000  0.576561107
     0.000000000  0.000000000  0.741831590
     0.500000000  0.500000000  0.246020139
     0.500000000  0.500000000  0.623781245
     0.000000000  0.000000000  0.600171176
     0.000000000  0.000000000  0.647391314
     0.000000000  0.000000000  0.269630209
     0.000000000  0.000000000  0.316850347
     0.500000000  0.500000000  0.482120830
     0.500000000  0.500000000  0.293240278
     0.500000000  0.500000000  0.671001383
     0.500000000  0.500000000  0.765441659
     0.500000000  0.500000000  0.541489239
     0.000000000  0.000000000  0.659539584
     0.500000000  0.500000000  0.588709377
     0.500000000  0.500000000  0.494269101
     0.000000000  0.000000000  0.612319446
     0.000000000  0.000000000  0.565099308
     0.500000000  0.500000000  0.683149653
     0.000000000  0.000000000  0.517879170
     0.000000000  0.000000000  0.423438893
     0.500000000  0.500000000  0.447048963
     0.000000000  0.000000000  0.801199999
     0.500000000  0.500000000  0.258168410
     0.500000000  0.500000000  0.635929515
     0.000000000  0.000000000  0.706759722
     0.500000000  0.500000000  0.730369791
     0.500000000  0.500000000  0.399828824
     0.000000000  0.000000000  0.376218755
     0.500000000  0.500000000  0.777589930
     0.000000000  0.000000000  0.470659032
     0.500000000  0.500000000  0.352608686
     0.000000000  0.000000000  0.328998617
     0.500000000  0.500000000  0.305388548
     0.000000000  0.000000000  0.281778479
     0.000000000  0.000000000  0.753979861
     0.500000000  0.500000000  0.705322596
     0.000000000  0.000000000  0.681712527
     0.500000000  0.500000000  0.658102458
     0.000000000  0.000000000  0.728932665
     0.500000000  0.500000000  0.610882320
     0.500000000  0.500000000  0.469221905
     0.500000000  0.500000000  0.563662182
     0.000000000  0.000000000  0.256731284
     0.500000000  0.500000000  0.233121215
     0.000000000  0.000000000  0.303951422
     0.500000000  0.500000000  0.280341353
     0.000000000  0.000000000  0.351171560
     0.500000000  0.500000000  0.327561491
     0.000000000  0.000000000  0.398391698
     0.500000000  0.500000000  0.374781629
     0.000000000  0.000000000  0.445611836
     0.500000000  0.500000000  0.422001767
     0.000000000  0.000000000  0.492831974
     0.000000000  0.000000000  0.776152803
     0.000000000  0.000000000  0.540052113
     0.500000000  0.500000000  0.516442044
     0.000000000  0.000000000  0.587272251
     0.000000000  0.000000000  0.634492389
     0.500000000  0.500000000  0.752542734

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4
                 5           5
                 6           6
                 7           7
                 8           8
                 9           9
                10          10
                11          11
                12          12
                13          13
                14          14
                15          15
                16          16
                17          17
                18          18
                19          19
                20          20
                21          21
                22          22
                23          23
                24          24
                25          25
                26          26
                27          27
                28          28
                29          29
                30          30
                31          31
                32          32
                33          33
                34          34
                35          35
                36          36
                37          37
                38          38
                39          39
                40          40
                41          41
                42          42
                43          43
                44          44
                45          45
                46          46
                47          47
                48          48
                49          49
                50          50
                51          51
                52          52
                53          53
                54          54
                55          55
                56          56
                57          57
                58          58
                59          59
                60          60
                61          61
                62          62
                63          63
                64          64
                65          65
                66          66
                67          67
                68          68
                69          69
                70          70
                71          71
                72          72

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.049768204  0.000000000  0.000000000     0.200000000  0.000000000  0.000000000
     0.000000000  0.042046800  0.000000000     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.011120504     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.049768204  0.042046800  0.011120504

  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
  0.200000  0.000000  0.000000      2.000000
  0.400000  0.000000  0.000000      2.000000
  0.000000  0.200000  0.000000      2.000000
  0.200000  0.200000  0.000000      4.000000
  0.400000  0.200000  0.000000      4.000000
  0.000000  0.400000  0.000000      2.000000
  0.200000  0.400000  0.000000      4.000000
  0.400000  0.400000  0.000000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.049768  0.000000  0.000000      2.000000
  0.099536  0.000000  0.000000      2.000000
  0.000000  0.042047  0.000000      2.000000
  0.049768  0.042047  0.000000      4.000000
  0.099536  0.042047  0.000000      4.000000
  0.000000  0.084094  0.000000      2.000000
  0.049768  0.084094  0.000000      4.000000
  0.099536  0.084094  0.000000      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=  12322
   dimension x,y,z NGX =    40 NGY =   48 NGZ =  882
   dimension x,y,z NGXF=    80 NGYF=   96 NGZF= 1764
   support grid    NGXF=    80 NGYF=   96 NGZF= 1764
   ions per type =              24  24  24
   NGX,Y,Z   is equivalent  to a cutoff of  16.55, 16.78, 16.31 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.10, 33.55, 32.61 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.   9.83 11.64219.96*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=  -0.369E-27a.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.               =      23.87       161.11
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.849301  1.604946  9.814051  0.721312
  Thomas-Fermi vector in A             =   1.965100
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      T    correct potential (dipole corrections)
   IDIPOL =      3    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    PE    GGA type
   LEXCH   =     8    internal setting for exchange type
   LIBXC   =     F    Libxc                    
   VOSKOWN =     0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
  Optional k-point grid parameters
   LKPOINTS_OPT  =     F    use optional k-point grid
   KPOINTS_OPT_MODE=     1    mode for optional k-point grid
 
 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field
   LBONE     =     F  B-component reconstruction in AE one-centre
   LVGVCALC  =     T  calculate vGv susceptibility
   LVGVAPPL  =     F  apply vGv susceptibility instead of pGv for G=0

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           40
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.02


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


  energy-cutoff  :      900.00
  volume of cell :     1718.90
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
     0.000000000  0.000000000 89.923985747     0.000000000  0.000000000  0.011120504

  length of vectors
     4.018630062  4.756604528 89.923985747     0.248841019  0.210234001  0.011120504


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     1718.90
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
     0.000000000  0.000000000 89.923985747     0.000000000  0.000000000  0.011120504

  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
   0.04976820  0.00000000  0.00000000       0.080
   0.09953641  0.00000000  0.00000000       0.080
   0.00000000  0.04204680  0.00000000       0.080
   0.04976820  0.04204680  0.00000000       0.160
   0.09953641  0.04204680  0.00000000       0.160
   0.00000000  0.08409360  0.00000000       0.080
   0.04976820  0.08409360  0.00000000       0.160
   0.09953641  0.08409360  0.00000000       0.160
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.20000000  0.00000000  0.00000000       0.080
   0.40000000  0.00000000  0.00000000       0.080
   0.00000000  0.20000000  0.00000000       0.080
   0.20000000  0.20000000  0.00000000       0.160
   0.40000000  0.20000000  0.00000000       0.160
   0.00000000  0.40000000  0.00000000       0.080
   0.20000000  0.40000000  0.00000000       0.160
   0.40000000  0.40000000  0.00000000       0.160
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.78905173
   0.00000000  0.00000000  0.69461145
   0.50000000  0.50000000  0.71822152
   0.00000000  0.00000000  0.50573090
   0.50000000  0.50000000  0.43490069
   0.00000000  0.00000000  0.41129062
   0.50000000  0.50000000  0.52934097
   0.50000000  0.50000000  0.38768055
   0.00000000  0.00000000  0.36407048
   0.00000000  0.00000000  0.55295104
   0.00000000  0.00000000  0.45851076
   0.50000000  0.50000000  0.34046042
   0.50000000  0.50000000  0.57656111
   0.00000000  0.00000000  0.74183159
   0.50000000  0.50000000  0.24602014
   0.50000000  0.50000000  0.62378124
   0.00000000  0.00000000  0.60017118
   0.00000000  0.00000000  0.64739131
   0.00000000  0.00000000  0.26963021
   0.00000000  0.00000000  0.31685035
   0.50000000  0.50000000  0.48212083
   0.50000000  0.50000000  0.29324028
   0.50000000  0.50000000  0.67100138
   0.50000000  0.50000000  0.76544166
   0.50000000  0.50000000  0.54148924
   0.00000000  0.00000000  0.65953958
   0.50000000  0.50000000  0.58870938
   0.50000000  0.50000000  0.49426910
   0.00000000  0.00000000  0.61231945
   0.00000000  0.00000000  0.56509931
   0.50000000  0.50000000  0.68314965
   0.00000000  0.00000000  0.51787917
   0.00000000  0.00000000  0.42343889
   0.50000000  0.50000000  0.44704896
   0.00000000  0.00000000  0.80120000
   0.50000000  0.50000000  0.25816841
   0.50000000  0.50000000  0.63592952
   0.00000000  0.00000000  0.70675972
   0.50000000  0.50000000  0.73036979
   0.50000000  0.50000000  0.39982882
   0.00000000  0.00000000  0.37621876
   0.50000000  0.50000000  0.77758993
   0.00000000  0.00000000  0.47065903
   0.50000000  0.50000000  0.35260869
   0.00000000  0.00000000  0.32899862
   0.50000000  0.50000000  0.30538855
   0.00000000  0.00000000  0.28177848
   0.00000000  0.00000000  0.75397986
   0.50000000  0.50000000  0.70532260
   0.00000000  0.00000000  0.68171253
   0.50000000  0.50000000  0.65810246
   0.00000000  0.00000000  0.72893267
   0.50000000  0.50000000  0.61088232
   0.50000000  0.50000000  0.46922191
   0.50000000  0.50000000  0.56366218
   0.00000000  0.00000000  0.25673128
   0.50000000  0.50000000  0.23312121
   0.00000000  0.00000000  0.30395142
   0.50000000  0.50000000  0.28034135
   0.00000000  0.00000000  0.35117156
   0.50000000  0.50000000  0.32756149
   0.00000000  0.00000000  0.39839170
   0.50000000  0.50000000  0.37478163
   0.00000000  0.00000000  0.44561184
   0.50000000  0.50000000  0.42200177
   0.00000000  0.00000000  0.49283197
   0.00000000  0.00000000  0.77615280
   0.00000000  0.00000000  0.54005211
   0.50000000  0.50000000  0.51644204
   0.00000000  0.00000000  0.58727225
   0.00000000  0.00000000  0.63449239
   0.50000000  0.50000000  0.75254273
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000 70.95467637
   0.00000000  0.00000000 62.46223031
   2.00931503  2.37830226 64.58534182
   0.00000000  0.00000000 45.47733818
   2.00931503  2.37830226 39.10800364
   0.00000000  0.00000000 36.98489212
   2.00931503  2.37830226 47.60044970
   2.00931503  2.37830226 34.86178061
   0.00000000  0.00000000 32.73866909
   0.00000000  0.00000000 49.72356122
   0.00000000  0.00000000 41.23111515
   2.00931503  2.37830226 30.61555758
   2.00931503  2.37830226 51.84667273
   0.00000000  0.00000000 66.70845334
   2.00931503  2.37830226 22.12311152
   2.00931503  2.37830226 56.09289576
   0.00000000  0.00000000 53.96978425
   0.00000000  0.00000000 58.21600728
   0.00000000  0.00000000 24.24622303
   0.00000000  0.00000000 28.49244606
   2.00931503  2.37830226 43.35422667
   2.00931503  2.37830226 26.36933455
   2.00931503  2.37830226 60.33911879
   2.00931503  2.37830226 68.83156485
   2.00931503  2.37830226 48.69287059
   0.00000000  0.00000000 59.30842817
   2.00931503  2.37830226 52.93909362
   2.00931503  2.37830226 44.44664756
   0.00000000  0.00000000 55.06220514
   0.00000000  0.00000000 50.81598211
   2.00931503  2.37830226 61.43153969
   0.00000000  0.00000000 46.56975908
   0.00000000  0.00000000 38.07731302
   2.00931503  2.37830226 40.20042453
   0.00000000  0.00000000 72.04709726
   2.00931503  2.37830226 23.21553241
   2.00931503  2.37830226 57.18531666
   0.00000000  0.00000000 63.55465120
   2.00931503  2.37830226 65.67776272
   2.00931503  2.37830226 35.95420150
   0.00000000  0.00000000 33.83108999
   2.00931503  2.37830226 69.92398575
   0.00000000  0.00000000 42.32353605
   2.00931503  2.37830226 31.70797847
   0.00000000  0.00000000 29.58486696
   2.00931503  2.37830226 27.46175544
   0.00000000  0.00000000 25.33864392
   0.00000000  0.00000000 67.80087423
   2.00931503  2.37830226 63.42541908
   0.00000000  0.00000000 61.30230757
   2.00931503  2.37830226 59.17919605
   0.00000000  0.00000000 65.54853060
   2.00931503  2.37830226 54.93297302
   2.00931503  2.37830226 42.19430393
   2.00931503  2.37830226 50.68674999
   0.00000000  0.00000000 23.08630029
   2.00931503  2.37830226 20.96318878
   0.00000000  0.00000000 27.33252332
   2.00931503  2.37830226 25.20941181
   0.00000000  0.00000000 31.57874635
   2.00931503  2.37830226 29.45563484
   0.00000000  0.00000000 35.82496938
   2.00931503  2.37830226 33.70185787
   0.00000000  0.00000000 40.07119241
   2.00931503  2.37830226 37.94808090
   0.00000000  0.00000000 44.31741544
   0.00000000  0.00000000 69.79475363
   0.00000000  0.00000000 48.56363848
   2.00931503  2.37830226 46.44052696
   0.00000000  0.00000000 52.80986151
   0.00000000  0.00000000 57.05608454
   2.00931503  2.37830226 67.67164211
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  105499
 k-point   2 :   0.2000 0.0000 0.0000  plane waves:  105382
 k-point   3 :   0.4000 0.0000 0.0000  plane waves:  105578
 k-point   4 :   0.0000 0.2000 0.0000  plane waves:  105245
 k-point   5 :   0.2000 0.2000 0.0000  plane waves:  105344
 k-point   6 :   0.4000 0.2000 0.0000  plane waves:  105518
 k-point   7 :   0.0000 0.4000 0.0000  plane waves:  105324
 k-point   8 :   0.2000 0.4000 0.0000  plane waves:  105212
 k-point   9 :   0.4000 0.4000 0.0000  plane waves:  105370

 maximum and minimum number of plane-waves per node :     26466    26268

 maximum number of plane-waves:    105578
 maximum index in each direction: 
   IXMAX=    9   IYMAX=   11   IZMAX=  219
   IXMIN=  -10   IYMIN=  -12   IZMIN= -219


 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   370943. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      75962. kBytes
   fftplans  :      41085. kBytes
   grid      :      71178. kBytes
   one-center:         55. kBytes
   wavefun   :     152663. kBytes
 
     INWAV:  cpu time      6.8761: real time      6.9381
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 23   NGZ =439
  (NGX  = 80   NGY  = 96   NGZ  =***)
  gives a total of 191843 points

 initial charge density was supplied:
 number of electron     240.0000007 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          858 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.148
 Maximum number of real-space cells 7x 6x 1
 Maximum number of reciprocal cells 1x 1x17

    FEWALD:  cpu time      0.0040: real time      0.0040


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




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


    POTLOK:  cpu time      0.6296: real time      0.6346
    SETDIJ:  cpu time      0.0102: real time      0.0102
     EDDAV:  cpu time     59.8087: real time     60.2968
       DOS:  cpu time      0.0021: real time      0.0023
    CHARGE:  cpu time      2.2376: real time      2.2558
    MIXING:  cpu time      0.0236: real time      0.0238
    --------------------------------------------
      LOOP:  cpu time     62.7118: real time     63.2235

 eigenvalue-minimisations  :  3648
 total energy-change (2. order) :-0.4762430E+03  (-0.6863066E-05)
 number of electron     240.0000007 magnetization 
 augmentation part        7.0630007 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.999544 electrons x Angstroem
 Tr[quadrupol]     -1134.580388

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.052588 eV
 added-field ion interaction         27.935413 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20688E-01    rms(broyden)= 0.20686E-01
  rms(prec ) = 0.23250E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       177.07530741
  Ewald energy   TEWEN  =    377750.37726749
  -Hartree energ DENC   =   -386699.52368202
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26670929
  PAW double counting   =     21636.04735968   -21685.96012166
  entropy T*S    EENTRO =        -0.00703636
  eigenvalues    EBANDS =     -2690.07913339
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.24295317 eV

  energy without entropy =     -476.23591681  energy(sigma->0) =     -476.23943499


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




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


    POTLOK:  cpu time      0.6208: real time      0.6259
    SETDIJ:  cpu time      0.0051: real time      0.0052
     EDDAV:  cpu time     64.0810: real time     64.5929
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      2.2088: real time      2.2279
    MIXING:  cpu time      0.0207: real time      0.0208
    --------------------------------------------
      LOOP:  cpu time     66.9375: real time     67.4737

 eigenvalue-minimisations  :  3928
 total energy-change (2. order) :-0.3070501E-01  (-0.1804314E-03)
 number of electron     240.0000007 magnetization 
 augmentation part        7.0787274 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.984143 electrons x Angstroem
 Tr[quadrupol]     -1134.507629

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.050980 eV
 added-field ion interaction         27.504983 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10312E+00    rms(broyden)= 0.10312E+00
  rms(prec ) = 0.13413E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1166
  0.1166

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       176.64648581
  Ewald energy   TEWEN  =    377750.37726749
  -Hartree energ DENC   =   -386698.70529946
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.24658785
  PAW double counting   =     21634.60925954   -21684.51951439
  entropy T*S    EENTRO =        -0.00256507
  eigenvalues    EBANDS =     -2690.48625633
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.27365818 eV

  energy without entropy =     -476.27109311  energy(sigma->0) =     -476.27237565


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




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


    POTLOK:  cpu time      0.6135: real time      0.6173
    SETDIJ:  cpu time      0.0052: real time      0.0052
     EDDAV:  cpu time     65.4671: real time     65.9906
       DOS:  cpu time      0.0030: real time      0.0031
    CHARGE:  cpu time      2.2298: real time      2.2468
    MIXING:  cpu time      0.0201: real time      0.0203
    --------------------------------------------
      LOOP:  cpu time     68.3388: real time     68.8833

 eigenvalue-minimisations  :  4032
 total energy-change (2. order) : 0.3103825E-01  (-0.9226855E-03)
 number of electron     240.0000007 magnetization 
 augmentation part        7.0649121 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.998044 electrons x Angstroem
 Tr[quadrupol]     -1134.550646

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.052431 eV
 added-field ion interaction         27.893482 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.97952E-02    rms(broyden)= 0.97912E-02
  rms(prec ) = 0.98941E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3902
  0.6670  0.1135

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       177.03353386
  Ewald energy   TEWEN  =    377750.37726749
  -Hartree energ DENC   =   -386699.16844685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26682149
  PAW double counting   =     21635.78833083   -21685.70020518
  entropy T*S    EENTRO =        -0.00635363
  eigenvalues    EBANDS =     -2690.39394432
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.24261993 eV

  energy without entropy =     -476.23626630  energy(sigma->0) =     -476.23944312


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




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


    POTLOK:  cpu time      0.6139: real time      0.6185
    SETDIJ:  cpu time      0.0062: real time      0.0062
     EDDAV:  cpu time     54.3793: real time     54.9334
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      2.2179: real time      2.2329
    MIXING:  cpu time      0.0203: real time      0.0204
    --------------------------------------------
      LOOP:  cpu time     57.2386: real time     57.8125

 eigenvalue-minimisations  :  3128
 total energy-change (2. order) :-0.2101019E-03  (-0.1084625E-03)
 number of electron     240.0000007 magnetization 
 augmentation part        7.0670108 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.997674 electrons x Angstroem
 Tr[quadrupol]     -1134.550367

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.052392 eV
 added-field ion interaction         27.883147 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16187E-01    rms(broyden)= 0.16186E-01
  rms(prec ) = 0.21622E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4484
  0.8479  0.1094  0.3880

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       177.02323787
  Ewald energy   TEWEN  =    377750.37726749
  -Hartree energ DENC   =   -386699.16575153
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26749878
  PAW double counting   =     21635.81892302   -21685.73071615
  entropy T*S    EENTRO =        -0.00563148
  eigenvalues    EBANDS =     -2690.38803441
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.24283003 eV

  energy without entropy =     -476.23719855  energy(sigma->0) =     -476.24001429


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




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


    POTLOK:  cpu time      0.6141: real time      0.6178
    SETDIJ:  cpu time      0.0050: real time      0.0051
     EDDAV:  cpu time     52.3490: real time     52.7910
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.2323: real time      2.2512
    MIXING:  cpu time      0.0206: real time      0.0208
    --------------------------------------------
      LOOP:  cpu time     55.2219: real time     55.6865

 eigenvalue-minimisations  :  3064
 total energy-change (2. order) :-0.7538494E-03  (-0.1957767E-04)
 number of electron     240.0000007 magnetization 
 augmentation part        7.0581848 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.999892 electrons x Angstroem
 Tr[quadrupol]     -1134.559607

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.052625 eV
 added-field ion interaction         27.945136 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46211E-01    rms(broyden)= 0.46211E-01
  rms(prec ) = 0.61396E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4210
  1.0765  0.3798  0.1333  0.0944

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       177.08499371
  Ewald energy   TEWEN  =    377750.37726749
  -Hartree energ DENC   =   -386699.25940861
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.27026062
  PAW double counting   =     21636.07069466   -21685.98263213
  entropy T*S    EENTRO =        -0.00808906
  eigenvalues    EBANDS =     -2690.35704695
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.24358388 eV

  energy without entropy =     -476.23549483  energy(sigma->0) =     -476.23953936


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




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


    POTLOK:  cpu time      0.6119: real time      0.6167
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     48.7225: real time     49.1292
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      2.2190: real time      2.2364
    MIXING:  cpu time      0.0223: real time      0.0224
    --------------------------------------------
      LOOP:  cpu time     51.5820: real time     52.0110

 eigenvalue-minimisations  :  2728
 total energy-change (2. order) : 0.8445315E-03  (-0.5234112E-04)
 number of electron     240.0000007 magnetization 
 augmentation part        7.0619156 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.999050 electrons x Angstroem
 Tr[quadrupol]     -1134.554138

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.052536 eV
 added-field ion interaction         27.921597 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17915E-01    rms(broyden)= 0.17915E-01
  rms(prec ) = 0.23762E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5250
  1.1879  0.8308  0.1032  0.2515  0.2515

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       177.06154344
  Ewald energy   TEWEN  =    377750.37726749
  -Hartree energ DENC   =   -386699.19926546
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26962781
  PAW double counting   =     21636.02900618   -21685.94082644
  entropy T*S    EENTRO =        -0.00713414
  eigenvalues    EBANDS =     -2690.39333461
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.24273935 eV

  energy without entropy =     -476.23560522  energy(sigma->0) =     -476.23917228


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




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


    POTLOK:  cpu time      0.6094: real time      0.6134
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     48.9968: real time     49.3884
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      2.2271: real time      2.2431
    MIXING:  cpu time      0.0212: real time      0.0213
    --------------------------------------------
      LOOP:  cpu time     51.8608: real time     52.2725

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.2895241E-04  (-0.1267104E-05)
 number of electron     240.0000007 magnetization 
 augmentation part        7.0618827 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.999064 electrons x Angstroem
 Tr[quadrupol]     -1134.547270

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.052538 eV
 added-field ion interaction         27.921990 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19814E-01    rms(broyden)= 0.19814E-01
  rms(prec ) = 0.26395E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6238
  1.4182  0.8509  0.8509  0.3263  0.1028  0.1939

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       177.06193528
  Ewald energy   TEWEN  =    377750.37726749
  -Hartree energ DENC   =   -386699.06396659
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26743694
  PAW double counting   =     21636.02495234   -21685.93628364
  entropy T*S    EENTRO =        -0.00727365
  eigenvalues    EBANDS =     -2690.52721285
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.24276830 eV

  energy without entropy =     -476.23549465  energy(sigma->0) =     -476.23913148


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




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


    POTLOK:  cpu time      0.6095: real time      0.6133
    SETDIJ:  cpu time      0.0054: real time      0.0055
     EDDAV:  cpu time     47.3007: real time     47.6735
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.2268: real time      2.2459
    MIXING:  cpu time      0.0221: real time      0.0222
    --------------------------------------------
      LOOP:  cpu time     50.1653: real time     50.5611

 eigenvalue-minimisations  :  2584
 total energy-change (2. order) : 0.1442126E-03  (-0.6339633E-06)
 number of electron     240.0000007 magnetization 
 augmentation part        7.0630527 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.998719 electrons x Angstroem
 Tr[quadrupol]     -1134.538482

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.052502 eV
 added-field ion interaction         27.912367 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11535E-01    rms(broyden)= 0.11535E-01
  rms(prec ) = 0.15346E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7618
  1.7093  1.3987  0.8039  0.8039  0.3164  0.1028  0.1973

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       177.05234800
  Ewald energy   TEWEN  =    377750.37726749
  -Hartree energ DENC   =   -386698.94132102
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26683082
  PAW double counting   =     21636.02330746   -21685.93447206
  entropy T*S    EENTRO =        -0.00695954
  eigenvalues    EBANDS =     -2690.64000163
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.24262409 eV

  energy without entropy =     -476.23566455  energy(sigma->0) =     -476.23914432


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




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


    POTLOK:  cpu time      0.6077: real time      0.6118
    SETDIJ:  cpu time      0.0052: real time      0.0052
     EDDAV:  cpu time     48.1929: real time     48.5651
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.2229: real time      2.2380
    MIXING:  cpu time      0.0221: real time      0.0222
    --------------------------------------------
      LOOP:  cpu time     51.0515: real time     51.4432

 eigenvalue-minimisations  :  2432
 total energy-change (2. order) : 0.7364823E-04  (-0.3518327E-06)
 number of electron     240.0000007 magnetization 
 augmentation part        7.0641741 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.998407 electrons x Angstroem
 Tr[quadrupol]     -1134.528878

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.052469 eV
 added-field ion interaction         27.903627 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36709E-02    rms(broyden)= 0.36707E-02
  rms(prec ) = 0.48587E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8625
  2.0855  1.2284  1.2284  0.8705  0.8705  0.3169  0.1028  0.1972

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       177.04364130
  Ewald energy   TEWEN  =    377750.37726749
  -Hartree energ DENC   =   -386698.81458651
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26689408
  PAW double counting   =     21636.06256581   -21685.97364892
  entropy T*S    EENTRO =        -0.00662518
  eigenvalues    EBANDS =     -2690.75843489
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.24255044 eV

  energy without entropy =     -476.23592526  energy(sigma->0) =     -476.23923785


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




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


    POTLOK:  cpu time      0.6059: real time      0.6098
    SETDIJ:  cpu time      0.0052: real time      0.0052
     EDDAV:  cpu time     44.8396: real time     45.2191
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      2.2156: real time      2.2308
    MIXING:  cpu time      0.0232: real time      0.0234
    --------------------------------------------
      LOOP:  cpu time     47.6907: real time     48.0894

 eigenvalue-minimisations  :  2440
 total energy-change (2. order) : 0.9009786E-05  (-0.2596439E-06)
 number of electron     240.0000007 magnetization 
 augmentation part        7.0648183 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.998251 electrons x Angstroem
 Tr[quadrupol]     -1134.523399

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.052452 eV
 added-field ion interaction         27.899286 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10562E-02    rms(broyden)= 0.10559E-02
  rms(prec ) = 0.13842E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9039
  1.8589  1.5634  1.5634  0.9748  0.7790  0.7790  0.3170  0.1028  0.1972

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       177.03931671
  Ewald energy   TEWEN  =    377750.37726749
  -Hartree energ DENC   =   -386698.74415336
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26740811
  PAW double counting   =     21636.12945860   -21686.04058670
  entropy T*S    EENTRO =        -0.00640642
  eigenvalues    EBANDS =     -2690.82522224
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.24254143 eV

  energy without entropy =     -476.23613501  energy(sigma->0) =     -476.23933822


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




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


    POTLOK:  cpu time      0.6066: real time      0.6103
    SETDIJ:  cpu time      0.0052: real time      0.0052
     EDDAV:  cpu time     42.8808: real time     43.2360
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      2.2219: real time      2.2363
    MIXING:  cpu time      0.0237: real time      0.0238
    --------------------------------------------
      LOOP:  cpu time     45.7391: real time     46.1126

 eigenvalue-minimisations  :  2256
 total energy-change (2. order) :-0.3795900E-05  (-0.1676406E-06)
 number of electron     240.0000007 magnetization 
 augmentation part        7.0649181 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.998257 electrons x Angstroem
 Tr[quadrupol]     -1134.522089

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.052453 eV
 added-field ion interaction         27.899445 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18818E-02    rms(broyden)= 0.18818E-02
  rms(prec ) = 0.25042E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9933
  1.8486  1.8486  1.6846  1.4677  0.8235  0.8235  0.8192  0.3170  0.1028  0.1972

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       177.03947505
  Ewald energy   TEWEN  =    377750.37726749
  -Hartree energ DENC   =   -386698.72374237
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26787083
  PAW double counting   =     21636.16811672   -21686.07930125
  entropy T*S    EENTRO =        -0.00635335
  eigenvalues    EBANDS =     -2690.84625474
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.24254523 eV

  energy without entropy =     -476.23619188  energy(sigma->0) =     -476.23936855


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




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


    POTLOK:  cpu time      0.6060: real time      0.6098
    SETDIJ:  cpu time      0.0051: real time      0.0051
     EDDAV:  cpu time     38.6567: real time     38.9610
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     39.2685: real time     39.5767

 eigenvalue-minimisations  :  1984
 total energy-change (2. order) :-0.8258467E-06  (-0.6864776E-07)
 number of electron     240.0000007 magnetization 
 augmentation part        7.0649181 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.998319 electrons x Angstroem
 Tr[quadrupol]     -1134.520432

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.052459 eV
 added-field ion interaction         27.901176 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       177.04119976
  Ewald energy   TEWEN  =    377750.37726749
  -Hartree energ DENC   =   -386698.68812399
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26810546
  PAW double counting   =     21636.20104658   -21686.11222512
  entropy T*S    EENTRO =        -0.00638119
  eigenvalues    EBANDS =     -2690.88381143
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.24254605 eV

  energy without entropy =     -476.23616486  energy(sigma->0) =     -476.23935546


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




 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 -61.8330       2 -60.6768       3 -60.9841       4 -58.3545       5 -57.4765
       6 -57.1832       7 -58.6460       8 -56.8901       9 -56.5979      10 -58.9367
      11 -57.7697      12 -56.3062      13 -59.2268      14 -61.2373      15 -55.3310
      16 -59.8062      17 -59.5166      18 -60.0961      19 -55.4101      20 -56.0182
      21 -58.0625      22 -55.7242      23 -60.3872      24 -61.8918      25 -42.4638
      26 -43.9134      27 -43.0441      28 -41.8809      29 -43.3338      30 -42.7542
      31 -44.2058      32 -42.1727      33 -41.0022      34 -41.2955      35 -46.0613
      36 -38.9370      37 -43.6235      38 -44.4930      39 -44.8207      40 -40.7089
      41 -40.4161      42 -45.8823      43 -41.5885      44 -40.1241      45 -39.8345
      46 -39.5411      47 -39.2347      48 -45.0354      49 -74.5650      50 -74.2633
      51 -73.9729      52 -74.8282      53 -73.3921      54 -71.6483      55 -72.8128
      56 -69.0459      57 -68.9199      58 -69.6056      59 -69.3114      60 -70.1839
      61 -69.8921      62 -70.7692      63 -70.4761      64 -71.3556      65 -71.0625
      66 -71.9404      67 -75.2935      68 -72.5226      69 -72.2318      70 -73.1025
      71 -73.6820      72 -75.3450
 
 
 
 E-fermi :  -3.4987     XC(G=0):  -4.3948     alpha+bet : -2.8820

 Fermi energy:        -3.4986892584

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.5858      2.00000
      2     -24.4480      2.00000
      3     -23.9981      2.00000
      4     -23.7200      2.00000
      5     -23.4210      2.00000
      6     -23.1300      2.00000
      7     -22.8392      2.00000
      8     -22.5494      2.00000
      9     -22.2598      2.00000
     10     -21.9700      2.00000
     11     -21.6799      2.00000
     12     -21.3891      2.00000
     13     -21.0977      2.00000
     14     -20.8056      2.00000
     15     -20.5128      2.00000
     16     -20.2197      2.00000
     17     -19.9263      2.00000
     18     -19.6332      2.00000
     19     -19.3409      2.00000
     20     -19.0494      2.00000
     21     -18.7607      2.00000
     22     -18.4665      2.00000
     23     -18.1690      2.00000
     24     -18.0064      2.00000
     25     -16.3211      2.00000
     26     -16.1973      2.00000
     27     -15.5945      2.00000
     28     -15.3549      2.00000
     29     -15.0224      2.00000
     30     -14.7383      2.00000
     31     -14.4437      2.00000
     32     -14.1541      2.00000
     33     -13.8640      2.00000
     34     -13.5743      2.00000
     35     -13.2842      2.00000
     36     -12.9937      2.00000
     37     -12.7025      2.00000
     38     -12.4107      2.00000
     39     -12.1183      2.00000
     40     -11.8253      2.00000
     41     -11.5321      2.00000
     42     -11.2390      2.00000
     43     -11.1065      2.00000
     44     -10.9465      2.00000
     45     -10.8976      2.00000
     46     -10.8931      2.00000
     47     -10.6543      2.00000
     48     -10.5375      2.00000
     49     -10.3894      2.00000
     50     -10.3667      2.00000
     51     -10.3613      2.00000
     52     -10.1529      2.00000
     53     -10.1226      2.00000
     54     -10.0677      2.00000
     55     -10.0538      2.00000
     56      -9.8270      2.00000
     57      -9.7974      2.00000
     58      -9.7090      2.00000
     59      -9.7035      2.00000
     60      -9.5098      2.00000
     61      -9.4979      2.00000
     62      -9.4156      2.00000
     63      -9.4014      2.00000
     64      -9.2161      2.00000
     65      -9.2052      2.00000
     66      -9.1068      2.00000
     67      -8.9262      2.00000
     68      -8.9120      2.00000
     69      -8.8152      2.00000
     70      -8.6361      2.00000
     71      -8.6213      2.00000
     72      -8.5247      2.00000
     73      -8.3459      2.00000
     74      -8.3312      2.00000
     75      -8.2346      2.00000
     76      -8.0554      2.00000
     77      -8.0414      2.00000
     78      -7.9446      2.00000
     79      -7.7644      2.00000
     80      -7.7516      2.00000
     81      -7.6542      2.00000
     82      -7.4728      2.00000
     83      -7.4613      2.00000
     84      -7.3633      2.00000
     85      -7.1807      2.00000
     86      -7.1705      2.00000
     87      -7.0719      2.00000
     88      -6.8880      2.00000
     89      -6.8791      2.00000
     90      -6.7799      2.00000
     91      -6.5951      2.00000
     92      -6.5870      2.00000
     93      -6.4874      2.00000
     94      -6.3021      2.00000
     95      -6.2944      2.00000
     96      -6.1946      2.00000
     97      -6.0088      2.00000
     98      -6.0013      2.00000
     99      -5.9017      2.00000
    100      -5.7123      2.00000
    101      -5.7082      2.00000
    102      -5.6091      2.00000
    103      -5.4153      2.00000
    104      -5.4147      2.00000
    105      -5.3167      2.00000
    106      -5.1230      2.00000
    107      -5.0763      2.00000
    108      -5.0223      2.00000
    109      -4.8313      2.00000
    110      -4.7576      2.00000
    111      -4.7157      2.00000
    112      -4.5364      2.00000
    113      -4.3812      2.00000
    114      -4.2249      2.00000
    115      -4.1362      2.00000
    116      -4.0014      2.00000
    117      -3.8690      2.00000
    118      -3.6378      2.00000
    119      -3.5152      1.75714
    120      -3.4727      0.06639
    121      -3.4369      0.00001
    122      -2.7222      0.00000
    123      -2.2744      0.00000
    124      -2.2618      0.00000
    125      -2.2263      0.00000
    126      -1.9521      0.00000
    127      -1.9472      0.00000
    128      -1.8145      0.00000
    129      -1.6381      0.00000
    130      -1.4882      0.00000
    131      -1.4488      0.00000
    132      -1.1674      0.00000
    133      -1.1063      0.00000
    134      -1.0276      0.00000
    135      -0.8452      0.00000
    136      -0.7888      0.00000
    137      -0.5460      0.00000
    138      -0.4851      0.00000
    139      -0.2514      0.00000
    140      -0.2137      0.00000
    141      -0.1896      0.00000
    142       0.0397      0.00000
    143       0.0861      0.00000
    144       0.1025      0.00000
    145       0.3300      0.00000
    146       0.3934      0.00000
    147       0.6011      0.00000
    148       0.6201      0.00000
    149       0.6842      0.00000
    150       0.8525      0.00000
    151       0.9105      0.00000
    152       0.9753      0.00000
    153       0.9776      0.00000
    154       1.2014      0.00000
    155       1.2668      0.00000
    156       1.2871      0.00000
    157       1.4928      0.00000
    158       1.5588      0.00000
    159       1.5968      0.00000
    160       1.7848      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.5634      2.00000
      2     -24.4490      2.00000
      3     -23.9864      2.00000
      4     -23.7115      2.00000
      5     -23.4117      2.00000
      6     -23.1209      2.00000
      7     -22.8301      2.00000
      8     -22.5403      2.00000
      9     -22.2507      2.00000
     10     -21.9609      2.00000
     11     -21.6708      2.00000
     12     -21.3800      2.00000
     13     -21.0886      2.00000
     14     -20.7965      2.00000
     15     -20.5037      2.00000
     16     -20.2106      2.00000
     17     -19.9172      2.00000
     18     -19.6241      2.00000
     19     -19.3318      2.00000
     20     -19.0403      2.00000
     21     -18.7517      2.00000
     22     -18.4576      2.00000
     23     -18.1579      2.00000
     24     -18.0061      2.00000
     25     -16.2987      2.00000
     26     -16.1850      2.00000
     27     -15.5815      2.00000
     28     -15.3429      2.00000
     29     -15.0103      2.00000
     30     -14.7263      2.00000
     31     -14.4316      2.00000
     32     -14.1420      2.00000
     33     -13.8520      2.00000
     34     -13.5623      2.00000
     35     -13.2722      2.00000
     36     -12.9816      2.00000
     37     -12.6905      2.00000
     38     -12.3987      2.00000
     39     -12.1062      2.00000
     40     -11.8133      2.00000
     41     -11.5201      2.00000
     42     -11.2269      2.00000
     43     -11.1215      2.00000
     44     -10.9377      2.00000
     45     -10.9345      2.00000
     46     -10.8018      2.00000
     47     -10.6423      2.00000
     48     -10.6022      2.00000
     49     -10.4101      2.00000
     50     -10.3493      2.00000
     51     -10.3293      2.00000
     52     -10.2703      2.00000
     53     -10.1494      2.00000
     54     -10.0557      2.00000
     55     -10.0237      2.00000
     56      -9.9029      2.00000
     57      -9.8234      2.00000
     58      -9.6911      2.00000
     59      -9.6816      2.00000
     60      -9.5830      2.00000
     61      -9.5381      2.00000
     62      -9.4049      2.00000
     63      -9.3830      2.00000
     64      -9.2886      2.00000
     65      -9.2437      2.00000
     66      -9.0894      2.00000
     67      -8.9958      2.00000
     68      -8.9540      2.00000
     69      -8.7984      2.00000
     70      -8.7050      2.00000
     71      -8.6638      2.00000
     72      -8.5081      2.00000
     73      -8.4150      2.00000
     74      -8.3737      2.00000
     75      -8.2182      2.00000
     76      -8.1252      2.00000
     77      -8.0832      2.00000
     78      -7.9282      2.00000
     79      -7.8354      2.00000
     80      -7.7921      2.00000
     81      -7.6379      2.00000
     82      -7.5452      2.00000
     83      -7.5006      2.00000
     84      -7.3471      2.00000
     85      -7.2544      2.00000
     86      -7.2084      2.00000
     87      -7.0557      2.00000
     88      -6.9630      2.00000
     89      -6.9158      2.00000
     90      -6.7637      2.00000
     91      -6.6709      2.00000
     92      -6.6228      2.00000
     93      -6.4711      2.00000
     94      -6.3782      2.00000
     95      -6.3298      2.00000
     96      -6.1781      2.00000
     97      -6.0852      2.00000
     98      -6.0367      2.00000
     99      -5.8851      2.00000
    100      -5.7919      2.00000
    101      -5.7406      2.00000
    102      -5.5923      2.00000
    103      -5.4989      2.00000
    104      -5.4435      2.00000
    105      -5.3001      2.00000
    106      -5.2064      2.00000
    107      -5.1081      2.00000
    108      -5.0074      2.00000
    109      -4.9148      2.00000
    110      -4.7854      2.00000
    111      -4.7070      2.00000
    112      -4.6208      2.00000
    113      -4.3836      2.00000
    114      -4.3142      2.00000
    115      -4.2188      2.00000
    116      -4.0145      2.00000
    117      -3.9504      2.00000
    118      -3.6228      2.00000
    119      -3.5668      2.00000
    120      -3.5324      1.98298
    121      -3.3627      0.00000
    122      -2.6491      0.00000
    123      -2.6360      0.00000
    124      -2.3711      0.00000
    125      -2.2823      0.00000
    126      -1.8740      0.00000
    127      -1.8153      0.00000
    128      -1.6303      0.00000
    129      -1.5879      0.00000
    130      -1.4752      0.00000
    131      -1.4549      0.00000
    132      -1.2632      0.00000
    133      -1.2266      0.00000
    134      -1.1406      0.00000
    135      -0.9421      0.00000
    136      -0.8318      0.00000
    137      -0.6648      0.00000
    138      -0.6457      0.00000
    139      -0.5322      0.00000
    140      -0.3552      0.00000
    141      -0.2389      0.00000
    142      -0.0646      0.00000
    143       0.0523      0.00000
    144       0.1449      0.00000
    145       0.2256      0.00000
    146       0.3429      0.00000
    147       0.5041      0.00000
    148       0.5161      0.00000
    149       0.6335      0.00000
    150       0.8069      0.00000
    151       0.9244      0.00000
    152       1.0406      0.00000
    153       1.0983      0.00000
    154       1.2159      0.00000
    155       1.2447      0.00000
    156       1.3902      0.00000
    157       1.4069      0.00000
    158       1.5079      0.00000
    159       1.6828      0.00000
    160       1.7055      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.5177      2.00000
      2     -24.4600      2.00000
      3     -23.9672      2.00000
      4     -23.6977      2.00000
      5     -23.3966      2.00000
      6     -23.1061      2.00000
      7     -22.8152      2.00000
      8     -22.5254      2.00000
      9     -22.2358      2.00000
     10     -21.9461      2.00000
     11     -21.6559      2.00000
     12     -21.3652      2.00000
     13     -21.0738      2.00000
     14     -20.7817      2.00000
     15     -20.4889      2.00000
     16     -20.1957      2.00000
     17     -19.9024      2.00000
     18     -19.6093      2.00000
     19     -19.3170      2.00000
     20     -19.0253      2.00000
     21     -18.7371      2.00000
     22     -18.4430      2.00000
     23     -18.1387      2.00000
     24     -18.0070      2.00000
     25     -16.2618      2.00000
     26     -16.1651      2.00000
     27     -15.5602      2.00000
     28     -15.3238      2.00000
     29     -14.9909      2.00000
     30     -14.7071      2.00000
     31     -14.4124      2.00000
     32     -14.1228      2.00000
     33     -13.8328      2.00000
     34     -13.5430      2.00000
     35     -13.2530      2.00000
     36     -12.9624      2.00000
     37     -12.6713      2.00000
     38     -12.3794      2.00000
     39     -12.0870      2.00000
     40     -11.7941      2.00000
     41     -11.5009      2.00000
     42     -11.2077      2.00000
     43     -11.1616      2.00000
     44     -11.0333      2.00000
     45     -10.9152      2.00000
     46     -10.6802      2.00000
     47     -10.6230      2.00000
     48     -10.5755      2.00000
     49     -10.4936      2.00000
     50     -10.3897      2.00000
     51     -10.3520      2.00000
     52     -10.3300      2.00000
     53     -10.2125      2.00000
     54     -10.0367      2.00000
     55     -10.0039      2.00000
     56      -9.9443      2.00000
     57      -9.8888      2.00000
     58      -9.6880      2.00000
     59      -9.6708      2.00000
     60      -9.6496      2.00000
     61      -9.6025      2.00000
     62      -9.3950      2.00000
     63      -9.3884      2.00000
     64      -9.3537      2.00000
     65      -9.3090      2.00000
     66      -9.1006      2.00000
     67      -9.0618      2.00000
     68      -9.0194      2.00000
     69      -8.8101      2.00000
     70      -8.7711      2.00000
     71      -8.7293      2.00000
     72      -8.5199      2.00000
     73      -8.4812      2.00000
     74      -8.4391      2.00000
     75      -8.2303      2.00000
     76      -8.1916      2.00000
     77      -8.1486      2.00000
     78      -7.9405      2.00000
     79      -7.9018      2.00000
     80      -7.8575      2.00000
     81      -7.6504      2.00000
     82      -7.6117      2.00000
     83      -7.5659      2.00000
     84      -7.3597      2.00000
     85      -7.3209      2.00000
     86      -7.2736      2.00000
     87      -7.0683      2.00000
     88      -7.0295      2.00000
     89      -6.9809      2.00000
     90      -6.7763      2.00000
     91      -6.7374      2.00000
     92      -6.6879      2.00000
     93      -6.4837      2.00000
     94      -6.4447      2.00000
     95      -6.3949      2.00000
     96      -6.1906      2.00000
     97      -6.1515      2.00000
     98      -6.1020      2.00000
     99      -5.8973      2.00000
    100      -5.8582      2.00000
    101      -5.8068      2.00000
    102      -5.6041      2.00000
    103      -5.5651      2.00000
    104      -5.5106      2.00000
    105      -5.3116      2.00000
    106      -5.2728      2.00000
    107      -5.1814      2.00000
    108      -5.0192      2.00000
    109      -4.9813      2.00000
    110      -4.8520      2.00000
    111      -4.7267      2.00000
    112      -4.6906      2.00000
    113      -4.4336      2.00000
    114      -4.3893      2.00000
    115      -4.3663      2.00000
    116      -4.0737      2.00000
    117      -4.0257      2.00000
    118      -3.6680      2.00000
    119      -3.6130      2.00000
    120      -3.5863      2.00000
    121      -3.5813      2.00000
    122      -2.9551      0.00000
    123      -2.5076      0.00000
    124      -2.3953      0.00000
    125      -2.3503      0.00000
    126      -2.0745      0.00000
    127      -1.8389      0.00000
    128      -1.7980      0.00000
    129      -1.6911      0.00000
    130      -1.5266      0.00000
    131      -1.4263      0.00000
    132      -1.1956      0.00000
    133      -1.1233      0.00000
    134      -0.9052      0.00000
    135      -0.8338      0.00000
    136      -0.6103      0.00000
    137      -0.5519      0.00000
    138      -0.5420      0.00000
    139      -0.5313      0.00000
    140      -0.3200      0.00000
    141      -0.3030      0.00000
    142      -0.2517      0.00000
    143      -0.0298      0.00000
    144       0.0387      0.00000
    145       0.1416      0.00000
    146       0.2602      0.00000
    147       0.3296      0.00000
    148       0.4905      0.00000
    149       0.5505      0.00000
    150       0.6210      0.00000
    151       0.8009      0.00000
    152       0.8413      0.00000
    153       0.9130      0.00000
    154       1.1326      0.00000
    155       1.2054      0.00000
    156       1.2465      0.00000
    157       1.3331      0.00000
    158       1.4247      0.00000
    159       1.4982      0.00000
    160       1.5410      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -24.5708      2.00000
      2     -24.4564      2.00000
      3     -23.9938      2.00000
      4     -23.7188      2.00000
      5     -23.4191      2.00000
      6     -23.1282      2.00000
      7     -22.8374      2.00000
      8     -22.5476      2.00000
      9     -22.2580      2.00000
     10     -21.9683      2.00000
     11     -21.6781      2.00000
     12     -21.3873      2.00000
     13     -21.0959      2.00000
     14     -20.8038      2.00000
     15     -20.5111      2.00000
     16     -20.2179      2.00000
     17     -19.9246      2.00000
     18     -19.6314      2.00000
     19     -19.3392      2.00000
     20     -19.0476      2.00000
     21     -18.7591      2.00000
     22     -18.4649      2.00000
     23     -18.1649      2.00000
     24     -18.0125      2.00000
     25     -16.3167      2.00000
     26     -16.2050      2.00000
     27     -15.6023      2.00000
     28     -15.3639      2.00000
     29     -15.0312      2.00000
     30     -14.7472      2.00000
     31     -14.4526      2.00000
     32     -14.1630      2.00000
     33     -13.8729      2.00000
     34     -13.5832      2.00000
     35     -13.2931      2.00000
     36     -13.0026      2.00000
     37     -12.7114      2.00000
     38     -12.4196      2.00000
     39     -12.1272      2.00000
     40     -11.8342      2.00000
     41     -11.5410      2.00000
     42     -11.2479      2.00000
     43     -11.2015      2.00000
     44     -10.9554      2.00000
     45     -10.9551      2.00000
     46     -10.7422      2.00000
     47     -10.6632      2.00000
     48     -10.4885      2.00000
     49     -10.4631      2.00000
     50     -10.3702      2.00000
     51     -10.3226      2.00000
     52     -10.1874      2.00000
     53     -10.1652      2.00000
     54     -10.0766      2.00000
     55      -9.9726      2.00000
     56      -9.8619      2.00000
     57      -9.8111      2.00000
     58      -9.7116      2.00000
     59      -9.6387      2.00000
     60      -9.5743      2.00000
     61      -9.4955      2.00000
     62      -9.4251      2.00000
     63      -9.3387      2.00000
     64      -9.2789      2.00000
     65      -9.2029      2.00000
     66      -9.0457      2.00000
     67      -8.9889      2.00000
     68      -8.9100      2.00000
     69      -8.7546      2.00000
     70      -8.6985      2.00000
     71      -8.6194      2.00000
     72      -8.4644      2.00000
     73      -8.4084      2.00000
     74      -8.3294      2.00000
     75      -8.1744      2.00000
     76      -8.1180      2.00000
     77      -8.0397      2.00000
     78      -7.8843      2.00000
     79      -7.8271      2.00000
     80      -7.7499      2.00000
     81      -7.5938      2.00000
     82      -7.5356      2.00000
     83      -7.4597      2.00000
     84      -7.3029      2.00000
     85      -7.2436      2.00000
     86      -7.1689      2.00000
     87      -7.0113      2.00000
     88      -6.9511      2.00000
     89      -6.8775      2.00000
     90      -6.7192      2.00000
     91      -6.6583      2.00000
     92      -6.5854      2.00000
     93      -6.4266      2.00000
     94      -6.3653      2.00000
     95      -6.2927      2.00000
     96      -6.1336      2.00000
     97      -6.0722      2.00000
     98      -5.9996      2.00000
     99      -5.8401      2.00000
    100      -5.7768      2.00000
    101      -5.7064      2.00000
    102      -5.5462      2.00000
    103      -5.4803      2.00000
    104      -5.4134      2.00000
    105      -5.2504      2.00000
    106      -5.1509      2.00000
    107      -5.1211      2.00000
    108      -4.9545      2.00000
    109      -4.8296      2.00000
    110      -4.8246      2.00000
    111      -4.6530      2.00000
    112      -4.5368      2.00000
    113      -4.3715      2.00000
    114      -4.2520      2.00000
    115      -4.2300      2.00000
    116      -3.9387      2.00000
    117      -3.8750      2.00000
    118      -3.6359      2.00000
    119      -3.5082      1.50082
    120      -3.5017      1.16934
    121      -3.4981      0.96542
    122      -2.8105      0.00000
    123      -2.4419      0.00000
    124      -2.2441      0.00000
    125      -1.9822      0.00000
    126      -1.9712      0.00000
    127      -1.7379      0.00000
    128      -1.6346      0.00000
    129      -1.5581      0.00000
    130      -1.4935      0.00000
    131      -1.3659      0.00000
    132      -1.2831      0.00000
    133      -1.1914      0.00000
    134      -0.9797      0.00000
    135      -0.8703      0.00000
    136      -0.7752      0.00000
    137      -0.6787      0.00000
    138      -0.5748      0.00000
    139      -0.3847      0.00000
    140      -0.2810      0.00000
    141      -0.0930      0.00000
    142       0.0096      0.00000
    143       0.0118      0.00000
    144       0.1979      0.00000
    145       0.2997      0.00000
    146       0.3355      0.00000
    147       0.4887      0.00000
    148       0.5898      0.00000
    149       0.7796      0.00000
    150       0.8496      0.00000
    151       0.8801      0.00000
    152       1.0576      0.00000
    153       1.0712      0.00000
    154       1.1709      0.00000
    155       1.1836      0.00000
    156       1.2833      0.00000
    157       1.3632      0.00000
    158       1.4623      0.00000
    159       1.5929      0.00000
    160       1.6556      0.00000

 k-point     5 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -24.5514      2.00000
      2     -24.4556      2.00000
      3     -23.9830      2.00000
      4     -23.7102      2.00000
      5     -23.4099      2.00000
      6     -23.1192      2.00000
      7     -22.8284      2.00000
      8     -22.5386      2.00000
      9     -22.2489      2.00000
     10     -21.9592      2.00000
     11     -21.6691      2.00000
     12     -21.3783      2.00000
     13     -21.0869      2.00000
     14     -20.7948      2.00000
     15     -20.5020      2.00000
     16     -20.2089      2.00000
     17     -19.9155      2.00000
     18     -19.6224      2.00000
     19     -19.3301      2.00000
     20     -19.0385      2.00000
     21     -18.7501      2.00000
     22     -18.4560      2.00000
     23     -18.1545      2.00000
     24     -18.0100      2.00000
     25     -16.2940      2.00000
     26     -16.1864      2.00000
     27     -15.5825      2.00000
     28     -15.3448      2.00000
     29     -15.0120      2.00000
     30     -14.7281      2.00000
     31     -14.4334      2.00000
     32     -14.1438      2.00000
     33     -13.8537      2.00000
     34     -13.5640      2.00000
     35     -13.2739      2.00000
     36     -12.9834      2.00000
     37     -12.6922      2.00000
     38     -12.4004      2.00000
     39     -12.1080      2.00000
     40     -11.8150      2.00000
     41     -11.5218      2.00000
     42     -11.2287      2.00000
     43     -11.1419      2.00000
     44     -10.9825      2.00000
     45     -10.9362      2.00000
     46     -10.8628      2.00000
     47     -10.6440      2.00000
     48     -10.4946      2.00000
     49     -10.4452      2.00000
     50     -10.3529      2.00000
     51     -10.3510      2.00000
     52     -10.3012      2.00000
     53     -10.1810      2.00000
     54     -10.0575      2.00000
     55     -10.0386      2.00000
     56      -9.8649      2.00000
     57      -9.8543      2.00000
     58      -9.6934      2.00000
     59      -9.6923      2.00000
     60      -9.5792      2.00000
     61      -9.5610      2.00000
     62      -9.4073      2.00000
     63      -9.3889      2.00000
     64      -9.2820      2.00000
     65      -9.2674      2.00000
     66      -9.0947      2.00000
     67      -8.9916      2.00000
     68      -8.9757      2.00000
     69      -8.8033      2.00000
     70      -8.7011      2.00000
     71      -8.6853      2.00000
     72      -8.5129      2.00000
     73      -8.4111      2.00000
     74      -8.3953      2.00000
     75      -8.2229      2.00000
     76      -8.1209      2.00000
     77      -8.1053      2.00000
     78      -7.9328      2.00000
     79      -7.8304      2.00000
     80      -7.8150      2.00000
     81      -7.6425      2.00000
     82      -7.5395      2.00000
     83      -7.5242      2.00000
     84      -7.3516      2.00000
     85      -7.2481      2.00000
     86      -7.2327      2.00000
     87      -7.0602      2.00000
     88      -6.9561      2.00000
     89      -6.9406      2.00000
     90      -6.7681      2.00000
     91      -6.6637      2.00000
     92      -6.6480      2.00000
     93      -6.4756      2.00000
     94      -6.3709      2.00000
     95      -6.3551      2.00000
     96      -6.1827      2.00000
     97      -6.0778      2.00000
     98      -6.0620      2.00000
     99      -5.8898      2.00000
    100      -5.7836      2.00000
    101      -5.7672      2.00000
    102      -5.5970      2.00000
    103      -5.4894      2.00000
    104      -5.4717      2.00000
    105      -5.3044      2.00000
    106      -5.1939      2.00000
    107      -5.1427      2.00000
    108      -5.0084      2.00000
    109      -4.9015      2.00000
    110      -4.8187      2.00000
    111      -4.7035      2.00000
    112      -4.6108      2.00000
    113      -4.3879      2.00000
    114      -4.3154      2.00000
    115      -4.2591      2.00000
    116      -3.9995      2.00000
    117      -3.9560      2.00000
    118      -3.6239      2.00000
    119      -3.5566      1.99996
    120      -3.5220      1.90044
    121      -3.3683      0.00000
    122      -2.7563      0.00000
    123      -2.5364      0.00000
    124      -2.3796      0.00000
    125      -2.3111      0.00000
    126      -1.9205      0.00000
    127      -1.8507      0.00000
    128      -1.6356      0.00000
    129      -1.5081      0.00000
    130      -1.3592      0.00000
    131      -1.2941      0.00000
    132      -1.1743      0.00000
    133      -1.1126      0.00000
    134      -1.0190      0.00000
    135      -0.9850      0.00000
    136      -0.8569      0.00000
    137      -0.7063      0.00000
    138      -0.5549      0.00000
    139      -0.4199      0.00000
    140      -0.4159      0.00000
    141      -0.2598      0.00000
    142      -0.1259      0.00000
    143       0.0321      0.00000
    144       0.1642      0.00000
    145       0.3231      0.00000
    146       0.3464      0.00000
    147       0.4545      0.00000
    148       0.6138      0.00000
    149       0.6729      0.00000
    150       0.7453      0.00000
    151       0.9049      0.00000
    152       1.0366      0.00000
    153       1.1964      0.00000
    154       1.2347      0.00000
    155       1.3286      0.00000
    156       1.4085      0.00000
    157       1.4884      0.00000
    158       1.5264      0.00000
    159       1.6211      0.00000
    160       1.6438      0.00000

 k-point     6 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -24.5133      2.00000
      2     -24.4609      2.00000
      3     -23.9653      2.00000
      4     -23.6962      2.00000
      5     -23.3949      2.00000
      6     -23.1045      2.00000
      7     -22.8136      2.00000
      8     -22.5238      2.00000
      9     -22.2342      2.00000
     10     -21.9445      2.00000
     11     -21.6543      2.00000
     12     -21.3636      2.00000
     13     -21.0722      2.00000
     14     -20.7801      2.00000
     15     -20.4873      2.00000
     16     -20.1941      2.00000
     17     -19.9008      2.00000
     18     -19.6076      2.00000
     19     -19.3154      2.00000
     20     -19.0237      2.00000
     21     -18.7355      2.00000
     22     -18.4415      2.00000
     23     -18.1368      2.00000
     24     -18.0067      2.00000
     25     -16.2564      2.00000
     26     -16.1559      2.00000
     27     -15.5499      2.00000
     28     -15.3136      2.00000
     29     -14.9805      2.00000
     30     -14.6967      2.00000
     31     -14.4020      2.00000
     32     -14.1124      2.00000
     33     -13.8224      2.00000
     34     -13.5327      2.00000
     35     -13.2426      2.00000
     36     -12.9521      2.00000
     37     -12.6609      2.00000
     38     -12.3691      2.00000
     39     -12.0766      2.00000
     40     -11.7837      2.00000
     41     -11.4905      2.00000
     42     -11.1974      2.00000
     43     -11.1420      2.00000
     44     -11.0401      2.00000
     45     -10.9049      2.00000
     46     -10.8837      2.00000
     47     -10.6718      2.00000
     48     -10.6127      2.00000
     49     -10.4559      2.00000
     50     -10.4128      2.00000
     51     -10.3716      2.00000
     52     -10.3197      2.00000
     53     -10.2014      2.00000
     54     -10.0927      2.00000
     55     -10.0264      2.00000
     56      -9.9920      2.00000
     57      -9.8632      2.00000
     58      -9.7496      2.00000
     59      -9.6810      2.00000
     60      -9.6604      2.00000
     61      -9.5800      2.00000
     62      -9.4480      2.00000
     63      -9.3852      2.00000
     64      -9.3788      2.00000
     65      -9.2841      2.00000
     66      -9.1544      2.00000
     67      -9.0928      2.00000
     68      -8.9946      2.00000
     69      -8.8631      2.00000
     70      -8.8020      2.00000
     71      -8.7042      2.00000
     72      -8.5728      2.00000
     73      -8.5120      2.00000
     74      -8.4141      2.00000
     75      -8.2828      2.00000
     76      -8.2222      2.00000
     77      -8.1237      2.00000
     78      -7.9928      2.00000
     79      -7.9323      2.00000
     80      -7.8327      2.00000
     81      -7.7025      2.00000
     82      -7.6420      2.00000
     83      -7.5411      2.00000
     84      -7.4117      2.00000
     85      -7.3512      2.00000
     86      -7.2490      2.00000
     87      -7.1203      2.00000
     88      -7.0597      2.00000
     89      -6.9564      2.00000
     90      -6.8282      2.00000
     91      -6.7676      2.00000
     92      -6.6635      2.00000
     93      -6.5357      2.00000
     94      -6.4750      2.00000
     95      -6.3706      2.00000
     96      -6.2428      2.00000
     97      -6.1819      2.00000
     98      -6.0777      2.00000
     99      -5.9497      2.00000
    100      -5.8886      2.00000
    101      -5.7828      2.00000
    102      -5.6568      2.00000
    103      -5.5954      2.00000
    104      -5.4872      2.00000
    105      -5.3639      2.00000
    106      -5.3012      2.00000
    107      -5.1618      2.00000
    108      -5.0680      2.00000
    109      -5.0080      2.00000
    110      -4.8327      2.00000
    111      -4.7645      2.00000
    112      -4.7114      2.00000
    113      -4.4541      2.00000
    114      -4.4096      2.00000
    115      -4.3226      2.00000
    116      -4.0780      2.00000
    117      -3.9969      2.00000
    118      -3.6272      2.00000
    119      -3.6034      2.00000
    120      -3.5736      2.00000
    121      -3.4654      0.01868
    122      -2.9195      0.00000
    123      -2.6550      0.00000
    124      -2.5099      0.00000
    125      -2.1815      0.00000
    126      -2.1085      0.00000
    127      -1.8480      0.00000
    128      -1.6969      0.00000
    129      -1.5877      0.00000
    130      -1.5203      0.00000
    131      -1.3311      0.00000
    132      -1.2455      0.00000
    133      -1.0170      0.00000
    134      -0.9499      0.00000
    135      -0.7119      0.00000
    136      -0.6589      0.00000
    137      -0.5903      0.00000
    138      -0.4166      0.00000
    139      -0.3666      0.00000
    140      -0.2951      0.00000
    141      -0.1249      0.00000
    142      -0.0764      0.00000
    143      -0.0596      0.00000
    144       0.1659      0.00000
    145       0.2144      0.00000
    146       0.3717      0.00000
    147       0.4569      0.00000
    148       0.5055      0.00000
    149       0.7420      0.00000
    150       0.7482      0.00000
    151       0.7970      0.00000
    152       0.9453      0.00000
    153       1.0390      0.00000
    154       1.0891      0.00000
    155       1.3308      0.00000
    156       1.3817      0.00000
    157       1.4977      0.00000
    158       1.6001      0.00000
    159       1.6231      0.00000
    160       1.6745      0.00000

 k-point     7 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -24.5373      2.00000
      2     -24.4792      2.00000
      3     -23.9865      2.00000
      4     -23.7170      2.00000
      5     -23.4159      2.00000
      6     -23.1254      2.00000
      7     -22.8345      2.00000
      8     -22.5447      2.00000
      9     -22.2551      2.00000
     10     -21.9654      2.00000
     11     -21.6753      2.00000
     12     -21.3845      2.00000
     13     -21.0931      2.00000
     14     -20.8010      2.00000
     15     -20.5082      2.00000
     16     -20.2150      2.00000
     17     -19.9217      2.00000
     18     -19.6286      2.00000
     19     -19.3363      2.00000
     20     -19.0447      2.00000
     21     -18.7564      2.00000
     22     -18.4623      2.00000
     23     -18.1573      2.00000
     24     -18.0235      2.00000
     25     -16.3097      2.00000
     26     -16.2176      2.00000
     27     -15.6149      2.00000
     28     -15.3786      2.00000
     29     -15.0456      2.00000
     30     -14.7618      2.00000
     31     -14.4671      2.00000
     32     -14.1775      2.00000
     33     -13.8874      2.00000
     34     -13.5977      2.00000
     35     -13.3076      2.00000
     36     -13.0171      2.00000
     37     -12.7259      2.00000
     38     -12.4341      2.00000
     39     -12.1417      2.00000
     40     -11.8487      2.00000
     41     -11.5556      2.00000
     42     -11.2624      2.00000
     43     -11.2302      2.00000
     44     -11.0791      2.00000
     45     -10.9699      2.00000
     46     -10.6777      2.00000
     47     -10.6007      2.00000
     48     -10.5128      2.00000
     49     -10.3846      2.00000
     50     -10.3704      2.00000
     51     -10.2811      2.00000
     52     -10.2625      2.00000
     53     -10.2286      2.00000
     54     -10.0911      2.00000
     55      -9.9468      2.00000
     56      -9.8598      2.00000
     57      -9.7755      2.00000
     58      -9.7246      2.00000
     59      -9.6563      2.00000
     60      -9.5535      2.00000
     61      -9.4973      2.00000
     62      -9.4406      2.00000
     63      -9.3638      2.00000
     64      -9.2558      2.00000
     65      -9.1982      2.00000
     66      -9.0738      2.00000
     67      -8.9633      2.00000
     68      -8.9071      2.00000
     69      -8.7837      2.00000
     70      -8.6724      2.00000
     71      -8.6164      2.00000
     72      -8.4936      2.00000
     73      -8.3824      2.00000
     74      -8.3266      2.00000
     75      -8.2031      2.00000
     76      -8.0927      2.00000
     77      -8.0369      2.00000
     78      -7.9120      2.00000
     79      -7.8030      2.00000
     80      -7.7472      2.00000
     81      -7.6203      2.00000
     82      -7.5128      2.00000
     83      -7.4570      2.00000
     84      -7.3281      2.00000
     85      -7.2221      2.00000
     86      -7.1663      2.00000
     87      -7.0355      2.00000
     88      -6.9307      2.00000
     89      -6.8749      2.00000
     90      -6.7425      2.00000
     91      -6.6387      2.00000
     92      -6.5827      2.00000
     93      -6.4495      2.00000
     94      -6.3460      2.00000
     95      -6.2900      2.00000
     96      -6.1566      2.00000
     97      -6.0529      2.00000
     98      -5.9969      2.00000
     99      -5.8613      2.00000
    100      -5.7596      2.00000
    101      -5.7035      2.00000
    102      -5.5645      2.00000
    103      -5.4664      2.00000
    104      -5.4104      2.00000
    105      -5.2360      2.00000
    106      -5.1727      2.00000
    107      -5.1181      2.00000
    108      -4.9083      2.00000
    109      -4.8754      2.00000
    110      -4.8265      2.00000
    111      -4.5941      2.00000
    112      -4.5370      2.00000
    113      -4.4269      2.00000
    114      -4.2924      2.00000
    115      -4.2386      2.00000
    116      -3.9267      2.00000
    117      -3.8812      2.00000
    118      -3.6919      2.00000
    119      -3.6311      2.00000
    120      -3.5526      1.99986
    121      -3.4921      0.63915
    122      -2.7467      0.00000
    123      -2.2979      0.00000
    124      -2.1759      0.00000
    125      -2.0926      0.00000
    126      -2.0522      0.00000
    127      -1.8610      0.00000
    128      -1.5255      0.00000
    129      -1.4960      0.00000
    130      -1.2333      0.00000
    131      -1.2252      0.00000
    132      -1.0418      0.00000
    133      -0.9302      0.00000
    134      -0.9099      0.00000
    135      -0.8761      0.00000
    136      -0.6664      0.00000
    137      -0.6336      0.00000
    138      -0.6215      0.00000
    139      -0.3428      0.00000
    140      -0.3283      0.00000
    141      -0.2923      0.00000
    142      -0.0516      0.00000
    143      -0.0385      0.00000
    144       0.0511      0.00000
    145       0.2390      0.00000
    146       0.2515      0.00000
    147       0.4056      0.00000
    148       0.5296      0.00000
    149       0.5414      0.00000
    150       0.5689      0.00000
    151       0.7071      0.00000
    152       0.8212      0.00000
    153       0.8316      0.00000
    154       0.8859      0.00000
    155       1.1132      0.00000
    156       1.1223      0.00000
    157       1.2631      0.00000
    158       1.4056      0.00000
    159       1.4137      0.00000
    160       1.4709      0.00000

 k-point     8 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -24.5255      2.00000
      2     -24.4728      2.00000
      3     -23.9773      2.00000
      4     -23.7081      2.00000
      5     -23.4069      2.00000
      6     -23.1164      2.00000
      7     -22.8256      2.00000
      8     -22.5358      2.00000
      9     -22.2462      2.00000
     10     -21.9565      2.00000
     11     -21.6663      2.00000
     12     -21.3756      2.00000
     13     -21.0841      2.00000
     14     -20.7920      2.00000
     15     -20.4993      2.00000
     16     -20.2061      2.00000
     17     -19.9127      2.00000
     18     -19.6196      2.00000
     19     -19.3273      2.00000
     20     -19.0357      2.00000
     21     -18.7475      2.00000
     22     -18.4534      2.00000
     23     -18.1484      2.00000
     24     -18.0169      2.00000
     25     -16.2863      2.00000
     26     -16.1888      2.00000
     27     -15.5842      2.00000
     28     -15.3480      2.00000
     29     -15.0148      2.00000
     30     -14.7311      2.00000
     31     -14.4364      2.00000
     32     -14.1468      2.00000
     33     -13.8568      2.00000
     34     -13.5670      2.00000
     35     -13.2770      2.00000
     36     -12.9864      2.00000
     37     -12.6953      2.00000
     38     -12.4034      2.00000
     39     -12.1110      2.00000
     40     -11.8181      2.00000
     41     -11.5249      2.00000
     42     -11.2317      2.00000
     43     -11.1884      2.00000
     44     -11.0730      2.00000
     45     -10.9392      2.00000
     46     -10.7736      2.00000
     47     -10.6470      2.00000
     48     -10.5851      2.00000
     49     -10.4913      2.00000
     50     -10.3539      2.00000
     51     -10.3382      2.00000
     52     -10.2881      2.00000
     53     -10.2425      2.00000
     54     -10.0606      2.00000
     55      -9.9913      2.00000
     56      -9.9285      2.00000
     57      -9.8788      2.00000
     58      -9.6942      2.00000
     59      -9.6504      2.00000
     60      -9.6318      2.00000
     61      -9.5836      2.00000
     62      -9.4116      2.00000
     63      -9.3511      2.00000
     64      -9.3393      2.00000
     65      -9.2831      2.00000
     66      -9.0576      2.00000
     67      -9.0486      2.00000
     68      -8.9919      2.00000
     69      -8.7666      2.00000
     70      -8.7583      2.00000
     71      -8.7008      2.00000
     72      -8.4763      2.00000
     73      -8.4681      2.00000
     74      -8.4108      2.00000
     75      -8.1864      2.00000
     76      -8.1777      2.00000
     77      -8.1210      2.00000
     78      -7.8963      2.00000
     79      -7.8869      2.00000
     80      -7.8310      2.00000
     81      -7.6060      2.00000
     82      -7.5955      2.00000
     83      -7.5407      2.00000
     84      -7.3151      2.00000
     85      -7.3035      2.00000
     86      -7.2498      2.00000
     87      -7.0236      2.00000
     88      -7.0111      2.00000
     89      -6.9582      2.00000
     90      -6.7315      2.00000
     91      -6.7183      2.00000
     92      -6.6660      2.00000
     93      -6.4389      2.00000
     94      -6.4254      2.00000
     95      -6.3733      2.00000
     96      -6.1459      2.00000
     97      -6.1325      2.00000
     98      -6.0803      2.00000
     99      -5.8529      2.00000
    100      -5.8377      2.00000
    101      -5.7868      2.00000
    102      -5.5596      2.00000
    103      -5.5420      2.00000
    104      -5.4933      2.00000
    105      -5.2666      2.00000
    106      -5.2246      2.00000
    107      -5.1912      2.00000
    108      -4.9692      2.00000
    109      -4.9229      2.00000
    110      -4.8711      2.00000
    111      -4.6685      2.00000
    112      -4.6226      2.00000
    113      -4.4329      2.00000
    114      -4.3187      2.00000
    115      -4.2912      2.00000
    116      -3.9933      2.00000
    117      -3.9236      2.00000
    118      -3.6306      2.00000
    119      -3.5505      1.99975
    120      -3.5057      1.38047
    121      -3.4765      0.11623
    122      -2.7542      0.00000
    123      -2.5316      0.00000
    124      -2.3966      0.00000
    125      -2.0719      0.00000
    126      -1.9553      0.00000
    127      -1.7842      0.00000
    128      -1.6737      0.00000
    129      -1.5807      0.00000
    130      -1.3519      0.00000
    131      -1.2503      0.00000
    132      -1.0623      0.00000
    133      -0.9224      0.00000
    134      -0.7927      0.00000
    135      -0.7585      0.00000
    136      -0.6172      0.00000
    137      -0.5794      0.00000
    138      -0.4720      0.00000
    139      -0.3702      0.00000
    140      -0.3245      0.00000
    141      -0.1821      0.00000
    142      -0.0374      0.00000
    143      -0.0146      0.00000
    144       0.1082      0.00000
    145       0.2584      0.00000
    146       0.3985      0.00000
    147       0.4007      0.00000
    148       0.5491      0.00000
    149       0.6897      0.00000
    150       0.7466      0.00000
    151       0.8397      0.00000
    152       0.9002      0.00000
    153       0.9814      0.00000
    154       1.1310      0.00000
    155       1.1491      0.00000
    156       1.2469      0.00000
    157       1.2736      0.00000
    158       1.4229      0.00000
    159       1.5662      0.00000
    160       1.6636      0.00000

 k-point     9 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -24.5055      2.00000
      2     -24.4631      2.00000
      3     -23.9623      2.00000
      4     -23.6937      2.00000
      5     -23.3923      2.00000
      6     -23.1019      2.00000
      7     -22.8110      2.00000
      8     -22.5212      2.00000
      9     -22.2316      2.00000
     10     -21.9419      2.00000
     11     -21.6517      2.00000
     12     -21.3610      2.00000
     13     -21.0696      2.00000
     14     -20.7775      2.00000
     15     -20.4847      2.00000
     16     -20.1915      2.00000
     17     -19.8982      2.00000
     18     -19.6050      2.00000
     19     -19.3128      2.00000
     20     -19.0211      2.00000
     21     -18.7329      2.00000
     22     -18.4389      2.00000
     23     -18.1337      2.00000
     24     -18.0063      2.00000
     25     -16.2477      2.00000
     26     -16.1410      2.00000
     27     -15.5329      2.00000
     28     -15.2968      2.00000
     29     -14.9634      2.00000
     30     -14.6798      2.00000
     31     -14.3850      2.00000
     32     -14.0955      2.00000
     33     -13.8054      2.00000
     34     -13.5157      2.00000
     35     -13.2256      2.00000
     36     -12.9351      2.00000
     37     -12.6439      2.00000
     38     -12.3521      2.00000
     39     -12.0597      2.00000
     40     -11.7667      2.00000
     41     -11.4735      2.00000
     42     -11.1804      2.00000
     43     -11.1346      2.00000
     44     -11.0979      2.00000
     45     -10.9781      2.00000
     46     -10.8879      2.00000
     47     -10.8590      2.00000
     48     -10.5957      2.00000
     49     -10.5395      2.00000
     50     -10.4708      2.00000
     51     -10.3622      2.00000
     52     -10.3027      2.00000
     53     -10.2042      2.00000
     54     -10.1641      2.00000
     55     -10.0682      2.00000
     56     -10.0095      2.00000
     57      -9.8714      2.00000
     58      -9.8279      2.00000
     59      -9.7260      2.00000
     60      -9.6432      2.00000
     61      -9.5646      2.00000
     62      -9.5215      2.00000
     63      -9.4274      2.00000
     64      -9.3632      2.00000
     65      -9.2702      2.00000
     66      -9.2256      2.00000
     67      -9.1327      2.00000
     68      -8.9792      2.00000
     69      -8.9337      2.00000
     70      -8.8418      2.00000
     71      -8.6889      2.00000
     72      -8.6431      2.00000
     73      -8.5514      2.00000
     74      -8.3987      2.00000
     75      -8.3529      2.00000
     76      -8.2614      2.00000
     77      -8.1083      2.00000
     78      -8.0627      2.00000
     79      -7.9712      2.00000
     80      -7.8176      2.00000
     81      -7.7721      2.00000
     82      -7.6807      2.00000
     83      -7.5263      2.00000
     84      -7.4811      2.00000
     85      -7.3897      2.00000
     86      -7.2344      2.00000
     87      -7.1895      2.00000
     88      -7.0981      2.00000
     89      -6.9421      2.00000
     90      -6.8974      2.00000
     91      -6.8060      2.00000
     92      -6.6494      2.00000
     93      -6.6048      2.00000
     94      -6.5133      2.00000
     95      -6.3565      2.00000
     96      -6.3121      2.00000
     97      -6.2204      2.00000
     98      -6.0637      2.00000
     99      -6.0194      2.00000
    100      -5.9274      2.00000
    101      -5.7696      2.00000
    102      -5.7266      2.00000
    103      -5.6332      2.00000
    104      -5.4752      2.00000
    105      -5.4336      2.00000
    106      -5.3390      2.00000
    107      -5.1644      2.00000
    108      -5.1312      2.00000
    109      -5.0250      2.00000
    110      -4.8504      2.00000
    111      -4.8094      2.00000
    112      -4.7156      2.00000
    113      -4.5007      2.00000
    114      -4.4466      2.00000
    115      -4.2031      2.00000
    116      -4.0900      2.00000
    117      -4.0006      2.00000
    118      -3.6055      2.00000
    119      -3.5616      1.99999
    120      -3.5515      1.99981
    121      -3.2321      0.00000
    122      -3.0580      0.00000
    123      -2.6663      0.00000
    124      -2.5717      0.00000
    125      -2.1803      0.00000
    126      -2.0557      0.00000
    127      -1.8262      0.00000
    128      -1.6874      0.00000
    129      -1.4594      0.00000
    130      -1.3586      0.00000
    131      -1.1301      0.00000
    132      -1.0705      0.00000
    133      -1.0479      0.00000
    134      -0.8644      0.00000
    135      -0.7979      0.00000
    136      -0.7425      0.00000
    137      -0.5010      0.00000
    138      -0.4441      0.00000
    139      -0.2079      0.00000
    140      -0.1502      0.00000
    141       0.0837      0.00000
    142       0.1419      0.00000
    143       0.2358      0.00000
    144       0.3750      0.00000
    145       0.4332      0.00000
    146       0.6171      0.00000
    147       0.6661      0.00000
    148       0.7244      0.00000
    149       0.8913      0.00000
    150       0.9577      0.00000
    151       1.0161      0.00000
    152       1.0406      0.00000
    153       1.2496      0.00000
    154       1.3081      0.00000
    155       1.5191      0.00000
    156       1.5420      0.00000
    157       1.6005      0.00000
    158       1.6168      0.00000
    159       1.8346      0.00000
    160       1.9164      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
 10.447  13.899  -0.000  -0.003   0.000   0.000   0.014  -0.000
 13.899  18.489  -0.000  -0.004   0.000   0.000   0.018  -0.000
 -0.000  -0.000  -4.528  -0.000   0.000   8.857   0.000  -0.000
 -0.003  -0.004  -0.000  -4.563   0.000   0.000   8.911  -0.000
  0.000   0.000   0.000   0.000  -4.528  -0.000  -0.000   8.857
  0.000   0.000   8.857   0.000  -0.000 -19.470  -0.000   0.000
  0.014   0.018   0.000   8.911  -0.000  -0.000 -19.554   0.000
 -0.000  -0.000  -0.000  -0.000   8.857   0.000   0.000 -19.470
 total augmentation occupancy for first ion, spin component:           1
  8.657  -3.901   0.000  -1.186   0.000   0.000  -0.220   0.000
 -3.901   1.873   0.000   0.724   0.000   0.000   0.133   0.000
  0.000   0.000   1.228   0.000   0.000   0.074   0.000   0.000
 -1.186   0.724   0.000   2.305   0.000   0.000   0.247   0.000
  0.000   0.000   0.000   0.000   1.230   0.000   0.000   0.074
  0.000   0.000   0.074   0.000   0.000   0.005   0.000   0.000
 -0.220   0.133   0.000   0.247   0.000   0.000   0.030   0.000
  0.000   0.000   0.000   0.000   0.074   0.000   0.000   0.005


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


    CHARGE:  cpu time      2.2153: real time      2.2299
    FORLOC:  cpu time      0.2410: real time      0.2424
    FORNL :  cpu time     13.5316: real time     13.6353
    STRESS:  cpu time     57.3394: real time     57.7988
    FORCOR:  cpu time      0.7382: real time      0.7425
    FORHAR:  cpu time      0.3791: real time      0.3809
    MIXING:  cpu time      0.0245: real time      0.0246
    OFIELD:  cpu time      0.0003: real time      0.0005

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

         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)   -4.76904

 E6    (eV) :    -3.5692
 E8    (eV) :    -1.1999
 % E8        : 25.16
    FORVDW:  cpu time      0.6121: real time      0.6153

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   149.19248   149.19248   149.19248
  Ewald  378897.93491379080.56372************     0.00000    -0.00000    -0.00000
  Hartree383231.91497383341.05218************    -0.00000    -0.00000    -0.00000
  E(xc)    -939.58043  -939.05888  -904.26236    -0.00000    -0.00000     0.00000
  Local  ************************757846.90739    -0.00000    -0.00000     0.00000
  n-local  -333.23796  -333.21041  -462.36573    -0.55102    -0.00000     0.00000
  augment    13.87950    13.91692    12.77333     0.00000    -0.00000    -0.00000
  Kinetic  4199.61361  4198.62296  3471.71871     4.39815     0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -6.09880    -5.95072    -5.12173     0.00000     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -0.48560    -0.04391     5.60915     0.00000     0.00000     0.00000
  in kB      -0.45263    -0.04093     5.22826     0.00000     0.00000     0.00000
  external pressure =        1.58 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     1718.90
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
     0.000000000  0.000000000 89.923985747     0.000000000  0.000000000  0.011120504

  length of vectors
     4.018630062  4.756604528 89.923985747     0.248841019  0.210234001  0.011120504


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.159E-14 0.222E-13 -.201E+04   0.470E-14 -.174E-14 0.201E+04   -.400E-25 0.553E-25 -.323E+01   -.877E-14 -.145E-13 -.209E-01
   0.111E-16 -.546E-14 -.140E+04   0.940E-14 -.253E-14 0.141E+04   0.132E-25 -.239E-25 -.639E+01   -.654E-14 -.179E-13 0.487E-01
   0.404E-13 0.185E-12 -.156E+04   0.428E-14 -.515E-15 0.157E+04   -.253E-25 0.294E-24 -.632E+01   -.209E-13 -.701E-14 0.415E-01
   -.206E-14 0.256E-13 -.880E+02   0.269E-14 0.489E-15 0.944E+02   0.709E-26 0.607E-26 -.639E+01   -.759E-15 0.435E-15 0.549E-01
   0.440E-13 -.341E-12 0.404E+03   0.813E-14 0.493E-15 -.398E+03   -.743E-25 -.129E-24 -.639E+01   -.114E-13 -.137E-13 0.468E-01
   -.104E-14 -.296E-12 0.568E+03   0.152E-14 -.237E-14 -.562E+03   -.204E-25 0.462E-25 -.639E+01   0.569E-14 0.180E-13 0.463E-01
   0.465E-13 0.637E-13 -.252E+03   -.424E-14 0.779E-15 0.259E+03   -.103E-25 -.356E-26 -.639E+01   -.163E-13 0.821E-14 0.583E-01
   0.472E-13 0.298E-12 0.732E+03   0.493E-14 -.281E-14 -.726E+03   0.810E-26 0.700E-25 -.639E+01   -.961E-14 0.345E-14 0.480E-01
   0.721E-15 0.149E-12 0.897E+03   0.507E-14 0.830E-15 -.890E+03   -.386E-25 0.796E-25 -.639E+01   0.362E-14 0.150E-13 0.522E-01
   -.241E-15 0.145E-12 -.416E+03   0.805E-14 -.144E-14 0.423E+03   0.198E-25 0.234E-26 -.639E+01   0.412E-15 -.287E-14 0.613E-01
   0.391E-14 -.131E-12 0.240E+03   0.991E-15 -.274E-14 -.234E+03   0.201E-26 -.194E-25 -.639E+01   0.265E-14 0.133E-14 0.487E-01
   0.544E-13 0.301E-12 0.106E+04   0.161E-14 -.279E-14 -.105E+04   0.326E-25 -.147E-25 -.639E+01   -.657E-14 0.180E-13 0.585E-01
   0.324E-13 -.127E-12 -.580E+03   0.195E-14 -.397E-15 0.587E+03   -.817E-27 0.473E-26 -.639E+01   -.158E-13 -.857E-14 0.637E-01
   0.158E-14 -.652E-13 -.173E+04   -.390E-14 -.114E-14 0.174E+04   0.793E-25 -.149E-24 -.639E+01   -.718E-14 -.431E-14 0.359E-01
   0.469E-13 0.297E-12 0.170E+04   0.224E-14 -.623E-15 -.169E+04   0.389E-25 0.145E-25 -.580E+01   -.231E-14 0.336E-14 0.393E-01
   0.369E-13 0.168E-12 -.909E+03   0.938E-14 -.154E-14 0.915E+03   0.505E-25 0.554E-26 -.639E+01   -.192E-13 -.643E-14 0.639E-01
   -.266E-14 0.207E-12 -.744E+03   -.177E-14 -.146E-15 0.751E+03   0.584E-26 -.937E-26 -.639E+01   0.361E-14 0.411E-14 0.647E-01
   -.137E-14 -.576E-13 -.107E+04   0.251E-14 -.126E-14 0.108E+04   -.378E-25 0.770E-26 -.639E+01   -.242E-15 0.159E-14 0.609E-01
   -.457E-14 -.263E-12 0.156E+04   -.236E-14 0.186E-16 -.155E+04   -.105E-25 -.271E-25 -.619E+01   0.106E-13 0.190E-13 0.696E-01
   -.451E-14 -.284E-12 0.122E+04   0.193E-14 -.325E-14 -.122E+04   -.369E-25 0.171E-25 -.640E+01   0.725E-14 0.776E-14 0.655E-01
   0.505E-13 0.362E-12 0.761E+02   0.883E-14 -.222E-14 -.697E+02   -.151E-25 -.128E-24 -.639E+01   -.104E-13 0.128E-13 0.517E-01
   0.379E-13 0.115E-13 0.139E+04   0.480E-14 -.192E-14 -.138E+04   -.211E-25 -.134E-25 -.639E+01   -.529E-14 0.246E-14 0.695E-01
   0.599E-13 -.281E-12 -.124E+04   -.368E-14 -.110E-14 0.124E+04   -.295E-25 -.443E-25 -.639E+01   -.183E-13 -.235E-14 0.556E-01
   0.389E-13 -.938E-13 -.190E+04   0.576E-14 -.192E-14 0.191E+04   0.458E-26 0.474E-24 -.468E+01   -.190E-13 -.237E-13 0.214E-01
   0.368E-14 0.687E-13 -.834E+02   -.103E-14 0.272E-15 0.892E+02   0.656E-27 0.106E-26 -.602E+01   -.137E-14 0.223E-14 0.150E-01
   -.547E-19 -.149E-13 -.289E+03   0.302E-14 0.154E-15 0.294E+03   -.409E-26 -.152E-26 -.602E+01   0.243E-15 0.102E-14 0.147E-01
   0.446E-14 -.478E-13 -.165E+03   -.112E-14 -.167E-15 0.171E+03   0.132E-28 -.100E-26 -.602E+01   -.225E-14 -.224E-14 0.162E-01
   0.478E-14 -.220E-12 -.134E+01   -.879E-15 0.833E-16 0.720E+01   0.495E-29 0.828E-26 -.602E+01   -.890E-15 0.242E-14 0.133E-01
   -.125E-14 -.299E-14 -.206E+03   -.982E-15 0.229E-15 0.212E+03   0.126E-27 0.459E-27 -.602E+01   0.150E-14 0.656E-15 0.162E-01
   0.452E-15 -.239E-13 -.124E+03   -.140E-14 -.103E-15 0.130E+03   -.525E-27 -.419E-27 -.602E+01   0.123E-14 0.487E-15 0.157E-01
   0.328E-14 0.388E-13 -.330E+03   -.140E-14 0.349E-15 0.335E+03   -.492E-26 -.184E-26 -.602E+01   -.298E-14 0.210E-14 0.131E-01
   -.620E-15 -.747E-14 -.424E+02   0.263E-14 0.605E-16 0.482E+02   0.128E-26 -.545E-27 -.602E+01   0.115E-14 0.365E-18 0.142E-01
   0.338E-15 0.217E-13 0.122E+03   -.866E-15 -.138E-15 -.116E+03   0.127E-25 0.712E-26 -.602E+01   0.164E-14 0.411E-14 0.115E-01
   0.140E-14 0.239E-13 0.807E+02   -.121E-14 0.359E-16 -.749E+02   -.566E-26 0.791E-26 -.602E+01   -.138E-14 -.172E-14 0.119E-01
   0.143E-14 0.179E-13 -.509E+03   0.432E-16 0.225E-15 0.514E+03   -.564E-26 0.914E-26 -.588E+01   -.127E-14 -.204E-14 -.131E-01
   -.654E-15 -.463E-13 0.407E+03   0.290E-14 0.246E-16 -.402E+03   -.279E-26 0.577E-27 -.604E+01   0.293E-16 -.221E-14 0.158E-01
   0.720E-14 -.170E-12 -.247E+03   -.139E-14 -.226E-15 0.253E+03   0.853E-28 -.191E-27 -.602E+01   -.281E-14 -.659E-15 0.157E-01
   0.102E-14 0.568E-13 -.371E+03   -.131E-14 0.384E-15 0.376E+03   0.119E-26 0.238E-26 -.602E+01   -.921E-15 -.135E-14 0.112E-01
   0.230E-14 0.777E-13 -.412E+03   0.279E-14 0.164E-16 0.417E+03   -.226E-25 -.172E-25 -.602E+01   -.315E-14 -.921E-15 0.945E-02
   0.582E-14 -.612E-13 0.163E+03   0.557E-15 0.296E-15 -.157E+03   -.131E-26 -.170E-25 -.602E+01   -.106E-14 -.428E-15 0.116E-01
   0.212E-16 0.668E-13 0.204E+03   -.113E-14 0.665E-16 -.198E+03   0.488E-26 0.128E-26 -.602E+01   0.166E-14 0.281E-14 0.123E-01
   0.664E-14 0.538E-13 -.503E+03   -.141E-14 0.688E-15 0.508E+03   0.151E-26 0.479E-26 -.592E+01   -.158E-14 -.272E-14 0.116E-02
   -.405E-15 -.179E-13 0.397E+02   -.134E-14 0.126E-15 -.338E+02   0.236E-26 -.967E-26 -.602E+01   0.936E-15 -.899E-15 0.125E-01
   0.518E-14 -.545E-13 0.245E+03   -.864E-15 -.191E-15 -.239E+03   0.118E-26 0.328E-26 -.602E+01   -.712E-15 0.207E-14 0.137E-01
   0.459E-15 0.493E-13 0.286E+03   0.550E-15 0.452E-15 -.280E+03   0.536E-26 -.367E-26 -.602E+01   0.139E-14 -.840E-15 0.155E-01
   0.239E-14 0.142E-12 0.327E+03   -.121E-14 0.419E-15 -.321E+03   -.127E-25 -.800E-27 -.602E+01   -.368E-15 -.100E-14 0.173E-01
   -.159E-14 -.478E-13 0.368E+03   0.385E-17 0.223E-15 -.362E+03   -.134E-26 0.568E-28 -.601E+01   0.272E-14 0.128E-14 0.189E-01
   -.111E-14 -.239E-13 -.452E+03   -.146E-14 0.326E-15 0.458E+03   -.210E-26 0.220E-28 -.602E+01   0.750E-17 0.784E-15 0.863E-02
   0.534E-13 0.135E-12 -.154E+04   -.370E-14 0.340E-14 0.150E+04   -.842E-25 -.137E-24 0.379E+02   -.484E-13 -.449E-14 0.570E-01
   0.504E-14 0.126E-12 -.133E+04   -.880E-15 0.136E-15 0.129E+04   -.504E-25 -.611E-25 0.378E+02   -.187E-13 -.269E-13 0.661E-01
   0.627E-13 -.273E-12 -.113E+04   0.137E-14 -.262E-14 0.109E+04   0.140E-24 0.243E-25 0.378E+02   -.425E-13 -.205E-13 0.737E-01
   0.270E-15 -.679E-13 -.174E+04   0.168E-14 -.201E-14 0.170E+04   -.248E-24 -.375E-25 0.378E+02   -.257E-13 -.444E-14 0.485E-01
   0.805E-13 0.425E-12 -.716E+03   -.403E-14 0.392E-14 0.678E+03   0.398E-25 -.122E-24 0.378E+02   -.430E-13 -.212E-13 0.808E-01
   0.680E-13 0.227E-12 0.515E+03   -.461E-15 0.210E-14 -.553E+03   -.415E-25 -.190E-25 0.378E+02   -.411E-13 0.103E-13 0.624E-01
   0.719E-13 0.460E-12 -.305E+03   -.404E-14 0.233E-14 0.268E+03   -.452E-26 0.481E-26 0.378E+02   -.418E-13 -.576E-14 0.781E-01
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   -.762E-14 -.240E-13 0.154E+04   -.314E-14 0.563E-14 -.158E+04   -.416E-25 0.464E-24 0.378E+02   -.143E-13 0.918E-14 0.695E-01
   0.903E-13 0.286E-12 0.175E+04   0.325E-14 0.534E-15 -.178E+04   0.206E-24 -.280E-25 0.378E+02   -.274E-13 0.173E-13 0.783E-01
   0.234E-15 0.362E-13 0.113E+04   -.124E-14 0.143E-14 -.117E+04   -.420E-25 -.545E-24 0.378E+02   -.858E-14 0.192E-13 0.587E-01
   0.730E-13 -.265E-12 0.134E+04   0.340E-15 0.847E-15 -.137E+04   0.172E-24 -.229E-24 0.378E+02   -.366E-13 0.361E-14 0.626E-01
   -.630E-14 0.227E-12 0.720E+03   -.926E-15 0.427E-14 -.758E+03   0.267E-25 -.118E-24 0.378E+02   -.154E-13 0.105E-13 0.593E-01
   0.722E-13 -.503E-12 0.925E+03   -.890E-15 0.448E-15 -.963E+03   -.480E-25 -.147E-24 0.378E+02   -.381E-13 -.219E-13 0.578E-01
   0.166E-14 -.826E-13 0.310E+03   -.135E-14 -.965E-15 -.348E+03   0.202E-26 -.265E-27 0.378E+02   -.252E-13 -.526E-14 0.663E-01
   -.184E-14 0.669E-13 -.213E+04   -.132E-14 0.485E-14 0.210E+04   -.110E-24 0.148E-24 0.374E+02   -.127E-13 -.478E-14 0.158E-01
   -.184E-14 0.296E-13 -.100E+03   -.154E-14 0.188E-14 0.625E+02   0.234E-26 0.933E-26 0.378E+02   -.175E-13 -.901E-14 0.746E-01
   0.712E-13 -.540E-13 0.105E+03   0.470E-14 -.136E-14 -.143E+03   -.137E-26 -.876E-27 0.378E+02   -.519E-13 0.396E-14 0.705E-01
   0.391E-14 0.179E-13 -.511E+03   0.881E-14 -.578E-15 0.473E+03   -.310E-26 0.599E-26 0.378E+02   -.980E-14 0.426E-14 0.804E-01
   0.544E-14 -.476E-13 -.921E+03   0.270E-14 0.433E-16 0.883E+03   -.401E-25 0.732E-27 0.378E+02   -.939E-14 -.112E-13 0.787E-01
   0.628E-13 -.118E-12 -.195E+04   0.469E-14 -.270E-15 0.191E+04   0.175E-24 -.809E-25 0.383E+02   -.452E-13 -.278E-13 0.391E-01
 -----------------------------------------------------------------------------------------------
   0.142E-11 0.381E-12 -.625E+03   0.699E-13 -.153E-14 0.136E-11   -.947E-25 -.410E-24 0.622E+03   -.775E-12 0.443E-13 0.294E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000     70.95468        -0.000000      0.000000      2.349010
      0.00000      0.00000     62.46223        -0.000000      0.000000      0.064582
      2.00932      2.37830     64.58534        -0.000000      0.000000      0.081856
      0.00000      0.00000     45.47734        -0.000000      0.000000      0.064547
      2.00932      2.37830     39.10800         0.000000      0.000000      0.065098
      0.00000      0.00000     36.98489         0.000000     -0.000000      0.064977
      2.00932      2.37830     47.60045        -0.000000      0.000000      0.063990
      2.00932      2.37830     34.86178         0.000000     -0.000000      0.064886
      0.00000      0.00000     32.73867        -0.000000     -0.000000      0.065051
      0.00000      0.00000     49.72356        -0.000000     -0.000000      0.064180
      0.00000      0.00000     41.23112        -0.000000     -0.000000      0.064495
      2.00932      2.37830     30.61556        -0.000000      0.000000      0.064955
      2.00932      2.37830     51.84667        -0.000000      0.000000      0.064047
      0.00000      0.00000     66.70845         0.000000      0.000000      0.147307
      2.00932      2.37830     22.12311        -0.000000     -0.000000      2.009628
      2.00932      2.37830     56.09290        -0.000000      0.000000      0.064155
      0.00000      0.00000     53.96978        -0.000000      0.000000      0.063670
      0.00000      0.00000     58.21601        -0.000000      0.000000      0.064080
      0.00000      0.00000     24.24622        -0.000000      0.000000      0.564092
      0.00000      0.00000     28.49245         0.000000     -0.000000      0.063358
      2.00932      2.37830     43.35423        -0.000000     -0.000000      0.064590
      2.00932      2.37830     26.36933        -0.000000      0.000000      0.085186
      2.00932      2.37830     60.33912         0.000000      0.000000      0.064887
      2.00932      2.37830     68.83156         0.000000     -0.000000      0.372393
      2.00932      2.37830     48.69287         0.000000      0.000000     -0.140144
      0.00000      0.00000     59.30843        -0.000000      0.000000     -0.140106
      2.00932      2.37830     52.93909        -0.000000      0.000000     -0.139725
      2.00932      2.37830     44.44665        -0.000000     -0.000000     -0.140682
      0.00000      0.00000     55.06221        -0.000000      0.000000     -0.139754
      0.00000      0.00000     50.81598        -0.000000     -0.000000     -0.139822
      2.00932      2.37830     61.43154        -0.000000      0.000000     -0.142468
      0.00000      0.00000     46.56976        -0.000000      0.000000     -0.140393
      0.00000      0.00000     38.07731         0.000000     -0.000000     -0.141311
      2.00932      2.37830     40.20042        -0.000000      0.000000     -0.141200
      0.00000      0.00000     72.04710        -0.000000     -0.000000     -0.628848
      2.00932      2.37830     23.21553        -0.000000     -0.000000     -0.138766
      2.00932      2.37830     57.18532         0.000000      0.000000     -0.139946
      0.00000      0.00000     63.55465         0.000000     -0.000000     -0.136003
      2.00932      2.37830     65.67776         0.000000     -0.000000     -0.182085
      2.00932      2.37830     35.95420         0.000000     -0.000000     -0.141311
      0.00000      0.00000     33.83109        -0.000000      0.000000     -0.140951
      2.00932      2.37830     69.92399         0.000000      0.000000     -0.372026
      0.00000      0.00000     42.32354        -0.000000      0.000000     -0.141035
      2.00932      2.37830     31.70798        -0.000000      0.000000     -0.140538
      0.00000      0.00000     29.58487         0.000000      0.000000     -0.139316
      2.00932      2.37830     27.46176        -0.000000     -0.000000     -0.140087
      0.00000      0.00000     25.33864         0.000000      0.000000     -0.121849
      0.00000      0.00000     67.80087         0.000000      0.000000     -0.094484
      2.00932      2.37830     63.42542         0.000000     -0.000000      0.079112
      0.00000      0.00000     61.30231        -0.000000      0.000000      0.073443
      2.00932      2.37830     59.17920         0.000000     -0.000000      0.075475
      0.00000      0.00000     65.54853         0.000000     -0.000000     -0.006765
      2.00932      2.37830     54.93297         0.000000     -0.000000      0.075264
      2.00932      2.37830     42.19430         0.000000      0.000000      0.076373
      2.00932      2.37830     50.68675         0.000000     -0.000000      0.076101
      0.00000      0.00000     23.08630        -0.000000     -0.000000     -0.508258
      2.00932      2.37830     20.96319        -0.000000     -0.000000     -1.963663
      0.00000      0.00000     27.33252        -0.000000     -0.000000      0.075542
      2.00932      2.37830     25.20941         0.000000     -0.000000      0.060448
      0.00000      0.00000     31.57875         0.000000      0.000000      0.075589
      2.00932      2.37830     29.45563        -0.000000      0.000000      0.075483
      0.00000      0.00000     35.82497        -0.000000     -0.000000      0.076425
      2.00932      2.37830     33.70186        -0.000000     -0.000000      0.076577
      0.00000      0.00000     40.07119         0.000000      0.000000      0.076970
      2.00932      2.37830     37.94808         0.000000      0.000000      0.076802
      0.00000      0.00000     44.31742         0.000000     -0.000000      0.076576
      0.00000      0.00000     69.79475        -0.000000     -0.000000     -1.703469
      0.00000      0.00000     48.56364        -0.000000      0.000000      0.075778
      2.00932      2.37830     46.44053        -0.000000     -0.000000      0.076413
      0.00000      0.00000     52.80986        -0.000000     -0.000000      0.075760
      0.00000      0.00000     57.05608         0.000000     -0.000000      0.075585
      2.00932      2.37830     67.67164         0.000000      0.000000      0.110271
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000684


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -481.01158215 eV

  energy  without entropy=     -481.00520096  energy(sigma->0) =     -481.00839155
 


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


    POTLOK:  cpu time      0.6086: real time      0.6117


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


 writing wavefunctions
     LOOP+:  cpu time    746.9899: real time    753.2512
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   370943. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      75962. kBytes
   fftplans  :      41085. kBytes
   grid      :      71178. kBytes
   one-center:         55. kBytes
   wavefun   :     152663. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      796.463
                            User time (sec):      760.102
                          System time (sec):       36.362
                         Elapsed time (sec):      803.560
  
                   Maximum memory used (kb):      860488.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       278486
                          Major page faults:          114
                 Voluntary context switches:         1388
