 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.22  17:20:43
 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 = 0.03
   PREC = Accurate
   ISMEAR = -5
   NSW = 0
   ISTART = 1
   ICHARG = 1
   NELM = 600
   AMIN = 0.01

 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE N 08Apr2002                   
 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   147.1560 eV,   10.8157 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE C 08Apr2002                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                                          
   RCORE  =    1.500    outmost cutoff radius                                                       
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)                               
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  644.873                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.529    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.501    radius for radial grids                                                     
   RDEPT  =    1.300    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -273.3789   2.0000                                                             
     2  0  0.50       -13.7508   2.0000                                                             
     2  1  0.50        -5.2854   2.0000                                                             
     3  2  1.50        -5.4423   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -13.7508458     23  1.200                                                                 
     0     -8.2022199     23  1.200                                                                 
     1     -5.2854383     23  1.500                                                                 
     1     34.0145650     23  1.500                                                                 
     2     -5.4423304      7  1.500                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                                        
   LEXCH  = PE                                                                                      
   EATOM  =    12.4884 eV,    0.9179 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE H 15Jun2001                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    0.000    partial core radius                                                         
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                                          
   RCORE  =    1.100    outmost cutoff radius                                                       
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)                               
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                                          
   RCLOC  =    0.701    cutoff for local pot                                                        
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  400.000                                                                                
   RMAX   =    1.123    core radius for proj-oper                                                   
   RAUG   =    1.200    factor for augmentation sphere                                              
   RDEP   =    1.112    radius for radial grids                                                     
   RDEPT  =    0.926    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    2 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50        -6.4927   1.0000                                                             
     2  1  0.50        -3.4015   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0     -6.4927494     23  1.100                                                                 
     0      6.8029130     23  1.100                                                                 
     1     -4.0817478     23  1.100                                                                 
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE N 08Apr2002                   
   VRHFIN =N: s2p3                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   264.5486 eV,   19.4438 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE N 08Apr2002                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   14.001; ZVAL   =    5.000    mass and valenz                                          
   RCORE  =    1.500    outmost cutoff radius                                                       
   RWIGS  =    1.400; RWIGS  =    0.741    wigner-seitz radius (au A)                               
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  627.112                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.529    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.514    radius for radial grids                                                     
   RDEPT  =    1.338    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -384.7179   2.0000                                                             
     2  0  0.50       -18.5828   2.0000                                                             
     2  1  0.50        -7.0898   3.0000                                                             
     3  2  1.50        -6.8029   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -18.5828119     23  1.200                                                                 
     0    -13.5018863     23  1.200                                                                 
     1     -7.0897853     23  1.500                                                                 
     1      9.5240782     23  1.500                                                                 
     2     -6.8029130      7  1.500                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     You have a (more or less) 'large supercell' and for larger cells it     |
|     might be more efficient to use real-space projection operators.         |
|     Therefore, try LREAL= Auto in the INCAR file.                           |
|     Mind: For very accurate calculation, you might also keep the            |
|     reciprocal projection scheme (i.e. LREAL=.FALSE.).                      |
|                                                                             |
 -----------------------------------------------------------------------------

  PAW_PBE C 08Apr2002                   :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0010 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0002 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  3       EATOM= -264.5486
 kinetic energy error for atom=    0.0018 (will be added to EATOM!!)
 
 
 POSCAR:  C  H  N
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.000  0.000  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

 TETIRR: Found     61 inequivalent tetrahedra from      150
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  0.000000  0.000000      2.000000
  0.400000  0.000000  0.000000      2.000000
  0.000000  0.200000  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 =    -5;   SIGMA  =   0.03  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)
 Fermi weights with tetrahedron method with Bloechl corrections


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


  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      7.5293: real time      7.6110
 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      0.0026: real time      0.0026


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




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


    POTLOK:  cpu time      0.6307: real time      0.6341
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time     60.5148: real time     60.9978
 BZINTS: Fermi energy:   -3.506477;  240.000000 electrons
         Band energy:-0.269008E+04;  BLOECHL correction:   -0.010090
       DOS:  cpu time      0.0166: real time      0.0167
    CHARGE:  cpu time      2.2284: real time      2.2435
    MIXING:  cpu time      0.0238: real time      0.0240
    --------------------------------------------
      LOOP:  cpu time     63.4254: real time     63.9274

 eigenvalue-minimisations  :  3648
 total energy-change (2. order) :-0.4762396E+03  (-0.6863066E-05)
 number of electron     240.0000007 magnetization 
 augmentation part        7.0716509 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) = 0.44726E-01    rms(broyden)= 0.44725E-01
  rms(prec ) = 0.54539E-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 =         0.00000000
  eigenvalues    EBANDS =     -2690.08279064
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.23957406 eV

  energy without entropy =     -476.23957406  energy(sigma->0) =     -476.23957406


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




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


    POTLOK:  cpu time      0.6194: real time      0.6228
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     68.3871: real time     68.9508
 BZINTS: Fermi energy:   -3.196405;  240.000000 electrons
         Band energy:-0.269034E+04;  BLOECHL correction:   -0.006638
       DOS:  cpu time      0.0166: real time      0.0167
    CHARGE:  cpu time      2.2486: real time      2.2687
    MIXING:  cpu time      0.0203: real time      0.0204
    --------------------------------------------
      LOOP:  cpu time     71.2980: real time     71.8853

 eigenvalue-minimisations  :  4216
 total energy-change (2. order) :-0.7854378E+00  (-0.6050035E-02)
 number of electron     240.0000007 magnetization 
 augmentation part        6.9954866 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.045397 electrons x Angstroem
 Tr[quadrupol]     -1134.741872

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.057524 eV
 added-field ion interaction         29.216922 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.76838E+00    rms(broyden)= 0.76838E+00
  rms(prec ) = 0.98100E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0461
  0.0461

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       178.35188073
  Ewald energy   TEWEN  =    377750.37726749
  -Hartree energ DENC   =   -386701.38846040
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.33766363
  PAW double counting   =     21640.23254431   -21690.15152796
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2690.34475603
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -477.02501184 eV

  energy without entropy =     -477.02501184  energy(sigma->0) =     -477.02501184


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




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


    POTLOK:  cpu time      0.6156: real time      0.6201
    SETDIJ:  cpu time      0.0064: real time      0.0064
     EDDAV:  cpu time     66.3369: real time     66.9017
 BZINTS: Fermi energy:   -3.488129;  240.000000 electrons
         Band energy:-0.268945E+04;  BLOECHL correction:   -0.008413
       DOS:  cpu time      0.0183: real time      0.0184
    CHARGE:  cpu time      2.2293: real time      2.2446
    MIXING:  cpu time      0.0204: real time      0.0205
    --------------------------------------------
      LOOP:  cpu time     69.2269: real time     69.8118

 eigenvalue-minimisations  :  4096
 total energy-change (2. order) : 0.7809945E+00  (-0.2767198E-01)
 number of electron     240.0000007 magnetization 
 augmentation part        7.0494288 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.003153 electrons x Angstroem
 Tr[quadrupol]     -1134.624805

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.052969 eV
 added-field ion interaction         28.036272 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12790E+00    rms(broyden)= 0.12790E+00
  rms(prec ) = 0.16881E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0428
  0.0428  0.0428

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       177.17578564
  Ewald energy   TEWEN  =    377750.37726749
  -Hartree energ DENC   =   -386700.27117672
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.28001716
  PAW double counting   =     21637.02286752   -21686.93844849
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2689.45070632
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.24401734 eV

  energy without entropy =     -476.24401734  energy(sigma->0) =     -476.24401734


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




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


    POTLOK:  cpu time      0.6164: real time      0.6203
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     56.4444: real time     56.8878
 BZINTS: Fermi energy:   -3.497689;  240.000000 electrons
         Band energy:-0.268952E+04;  BLOECHL correction:   -0.008543
       DOS:  cpu time      0.0179: real time      0.0179
    CHARGE:  cpu time      2.2501: real time      2.2657
    MIXING:  cpu time      0.0212: real time      0.0213
    --------------------------------------------
      LOOP:  cpu time     59.3557: real time     59.8187

 eigenvalue-minimisations  :  3248
 total energy-change (2. order) : 0.3294745E-02  (-0.1901593E-03)
 number of electron     240.0000007 magnetization 
 augmentation part        7.0621257 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.001026 electrons x Angstroem
 Tr[quadrupol]     -1134.616863

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.052744 eV
 added-field ion interaction         27.976821 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41899E-01    rms(broyden)= 0.41895E-01
  rms(prec ) = 0.46056E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1684
  0.3909  0.0572  0.0572

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       177.11655994
  Ewald energy   TEWEN  =    377750.37726749
  -Hartree energ DENC   =   -386700.13964237
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.27738478
  PAW double counting   =     21636.78538473   -21686.70047267
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2689.51758088
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.24072260 eV

  energy without entropy =     -476.24072260  energy(sigma->0) =     -476.24072260


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




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


    POTLOK:  cpu time      0.6193: real time      0.6230
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     53.1073: real time     53.5605
 BZINTS: Fermi energy:   -3.500595;  240.000000 electrons
         Band energy:-0.268965E+04;  BLOECHL correction:   -0.009433
       DOS:  cpu time      0.0183: real time      0.0184
    CHARGE:  cpu time      2.2907: real time      2.3063
    MIXING:  cpu time      0.0633: real time      0.0635
    --------------------------------------------
      LOOP:  cpu time     56.1047: real time     56.5776

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) : 0.8394798E-03  (-0.8583167E-04)
 number of electron     240.0000007 magnetization 
 augmentation part        7.0598865 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.000571 electrons x Angstroem
 Tr[quadrupol]     -1134.612989

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.052696 eV
 added-field ion interaction         27.964118 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35235E-01    rms(broyden)= 0.35235E-01
  rms(prec ) = 0.43842E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2423
  0.4292  0.4292  0.0555  0.0555

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       177.10390439
  Ewald energy   TEWEN  =    377750.37726749
  -Hartree energ DENC   =   -386699.99596237
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.27417605
  PAW double counting   =     21636.51034988   -21686.42425333
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2689.64574162
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.23988312 eV

  energy without entropy =     -476.23988312  energy(sigma->0) =     -476.23988312


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




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


    POTLOK:  cpu time      0.6186: real time      0.6222
    SETDIJ:  cpu time      0.1709: real time      0.1715
     EDDAV:  cpu time     51.1553: real time     51.5881
 BZINTS: Fermi energy:   -3.508016;  240.000000 electrons
         Band energy:-0.269002E+04;  BLOECHL correction:   -0.009116
       DOS:  cpu time      0.0185: real time      0.0186
    CHARGE:  cpu time      2.2216: real time      2.2440
    MIXING:  cpu time      0.0218: real time      0.0224
    --------------------------------------------
      LOOP:  cpu time     54.2068: real time     54.6669

 eigenvalue-minimisations  :  2872
 total energy-change (2. order) : 0.6344437E-03  (-0.4280775E-03)
 number of electron     240.0000007 magnetization 
 augmentation part        7.0720601 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.999014 electrons x Angstroem
 Tr[quadrupol]     -1134.588156

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.052533 eV
 added-field ion interaction         27.920592 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37227E-01    rms(broyden)= 0.37226E-01
  rms(prec ) = 0.51318E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2609
  0.4691  0.4691  0.0555  0.0555  0.2552

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       177.06054275
  Ewald energy   TEWEN  =    377750.37726749
  -Hartree energ DENC   =   -386699.56699477
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26473930
  PAW double counting   =     21635.94435783   -21685.85668593
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2690.02285173
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.23924868 eV

  energy without entropy =     -476.23924868  energy(sigma->0) =     -476.23924868


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




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


    POTLOK:  cpu time      0.6192: real time      0.6244
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     47.8010: real time     48.1991
 BZINTS: Fermi energy:   -3.500565;  240.000000 electrons
         Band energy:-0.268984E+04;  BLOECHL correction:   -0.009587
       DOS:  cpu time      0.0179: real time      0.0180
    CHARGE:  cpu time      2.2155: real time      2.2303
    MIXING:  cpu time      0.0233: real time      0.0234
    --------------------------------------------
      LOOP:  cpu time     50.6822: real time     51.1005

 eigenvalue-minimisations  :  2672
 total energy-change (2. order) :-0.8321199E-03  (-0.5651779E-05)
 number of electron     240.0000007 magnetization 
 augmentation part        7.0600131 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.000534 electrons x Angstroem
 Tr[quadrupol]     -1134.604360

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.052693 eV
 added-field ion interaction         27.963085 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32215E-01    rms(broyden)= 0.32215E-01
  rms(prec ) = 0.42562E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3568
  0.7022  0.7022  0.0555  0.0555  0.3128  0.3128

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       177.10287551
  Ewald energy   TEWEN  =    377750.37726749
  -Hartree energ DENC   =   -386699.79324211
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26978306
  PAW double counting   =     21636.23437412   -21686.14733797
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2689.84417729
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.24008080 eV

  energy without entropy =     -476.24008080  energy(sigma->0) =     -476.24008080


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




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


    POTLOK:  cpu time      0.6182: real time      0.6216
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     46.8668: real time     47.2347
 BZINTS: Fermi energy:   -3.502904;  240.000000 electrons
         Band energy:-0.269002E+04;  BLOECHL correction:   -0.009639
       DOS:  cpu time      0.0175: real time      0.0176
    CHARGE:  cpu time      2.2311: real time      2.2468
    MIXING:  cpu time      0.0223: real time      0.0224
    --------------------------------------------
      LOOP:  cpu time     49.7614: real time     50.1486

 eigenvalue-minimisations  :  2560
 total energy-change (2. order) : 0.3665677E-03  (-0.3761402E-05)
 number of electron     240.0000007 magnetization 
 augmentation part        7.0606127 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.000107 electrons x Angstroem
 Tr[quadrupol]     -1134.593439

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.052648 eV
 added-field ion interaction         27.951153 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44234E-01    rms(broyden)= 0.44233E-01
  rms(prec ) = 0.51926E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3124
  0.7075  0.7075  0.3145  0.3145  0.0555  0.0555  0.0320

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       177.09098828
  Ewald energy   TEWEN  =    377750.37726749
  -Hartree energ DENC   =   -386699.60736438
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26735847
  PAW double counting   =     21636.03123661   -21685.94373514
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2690.01584194
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.23971423 eV

  energy without entropy =     -476.23971423  energy(sigma->0) =     -476.23971423


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




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


    POTLOK:  cpu time      0.6180: real time      0.6215
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     45.4891: real time     45.8607
 BZINTS: Fermi energy:   -3.503861;  240.000000 electrons
         Band energy:-0.268999E+04;  BLOECHL correction:   -0.009611
       DOS:  cpu time      0.0183: real time      0.0184
    CHARGE:  cpu time      2.2125: real time      2.2306
    MIXING:  cpu time      0.0229: real time      0.0233
    --------------------------------------------
      LOOP:  cpu time     48.3663: real time     48.7600

 eigenvalue-minimisations  :  2464
 total energy-change (2. order) : 0.2349010E-03  (-0.1391813E-05)
 number of electron     240.0000007 magnetization 
 augmentation part        7.0602982 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.999931 electrons x Angstroem
 Tr[quadrupol]     -1134.594295

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.052629 eV
 added-field ion interaction         27.946217 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30856E-01    rms(broyden)= 0.30855E-01
  rms(prec ) = 0.40743E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3370
  0.7812  0.7812  0.0555  0.0555  0.2959  0.2959  0.2152  0.2152

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       177.08607068
  Ewald energy   TEWEN  =    377750.37726749
  -Hartree energ DENC   =   -386699.62300410
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26700227
  PAW double counting   =     21636.04115153   -21685.95371414
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2689.99462944
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.23947933 eV

  energy without entropy =     -476.23947933  energy(sigma->0) =     -476.23947933


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




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


    POTLOK:  cpu time      0.6195: real time      0.6241
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     45.1651: real time     45.5477
 BZINTS: Fermi energy:   -3.505447;  240.000000 electrons
         Band energy:-0.269008E+04;  BLOECHL correction:   -0.009958
       DOS:  cpu time      0.0177: real time      0.0177
    CHARGE:  cpu time      2.2246: real time      2.2400
    MIXING:  cpu time      0.0232: real time      0.0233
    --------------------------------------------
      LOOP:  cpu time     48.0555: real time     48.4583

 eigenvalue-minimisations  :  2424
 total energy-change (2. order) :-0.3981037E-04  (-0.6336161E-06)
 number of electron     240.0000007 magnetization 
 augmentation part        7.0607169 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.999613 electrons x Angstroem
 Tr[quadrupol]     -1134.588672

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.052596 eV
 added-field ion interaction         27.937336 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28788E-01    rms(broyden)= 0.28788E-01
  rms(prec ) = 0.37886E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4329
  0.9389  0.9389  0.5469  0.5469  0.0555  0.0555  0.3689  0.2971  0.1476

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       177.07722335
  Ewald energy   TEWEN  =    377750.37726749
  -Hartree energ DENC   =   -386699.53109352
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26561975
  PAW double counting   =     21635.95172369   -21685.86414297
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2690.07649332
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.23951914 eV

  energy without entropy =     -476.23951914  energy(sigma->0) =     -476.23951914


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




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


    POTLOK:  cpu time      0.6153: real time      0.6194
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     44.1602: real time     44.5164
 BZINTS: Fermi energy:   -3.506295;  240.000000 electrons
         Band energy:-0.269012E+04;  BLOECHL correction:   -0.009934
       DOS:  cpu time      0.0183: real time      0.0184
    CHARGE:  cpu time      2.4935: real time      2.5106
    MIXING:  cpu time      0.0283: real time      0.0284
    --------------------------------------------
      LOOP:  cpu time     47.3213: real time     47.6989

 eigenvalue-minimisations  :  2336
 total energy-change (2. order) : 0.6509123E-04  (-0.8449893E-04)
 number of electron     240.0000007 magnetization 
 augmentation part        7.0711574 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.999376 electrons x Angstroem
 Tr[quadrupol]     -1134.584876

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.052571 eV
 added-field ion interaction         27.930717 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28372E-01    rms(broyden)= 0.28371E-01
  rms(prec ) = 0.37979E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3508
  0.6294  0.6294  0.5130  0.5130  0.3865  0.3865  0.0555  0.0555  0.1695  0.1695

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       177.07062926
  Ewald energy   TEWEN  =    377750.37726749
  -Hartree energ DENC   =   -386699.47682384
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26501413
  PAW double counting   =     21635.90829673   -21685.82064931
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2690.12356489
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.23945405 eV

  energy without entropy =     -476.23945405  energy(sigma->0) =     -476.23945405


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




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


    POTLOK:  cpu time      0.6810: real time      0.6879
    SETDIJ:  cpu time      0.0174: real time      0.0175
     EDDAV:  cpu time     48.1012: real time     48.4900
 BZINTS: Fermi energy:   -3.504579;  240.000000 electrons
         Band energy:-0.268996E+04;  BLOECHL correction:   -0.009647
       DOS:  cpu time      0.0184: real time      0.0184
    CHARGE:  cpu time      2.2473: real time      2.2630
    MIXING:  cpu time      0.0244: real time      0.0245
    --------------------------------------------
      LOOP:  cpu time     51.0896: real time     51.5012

 eigenvalue-minimisations  :  2608
 total energy-change (2. order) : 0.1773770E-03  (-0.2524342E-05)
 number of electron     240.0000007 magnetization 
 augmentation part        7.0641447 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.999672 electrons x Angstroem
 Tr[quadrupol]     -1134.596158

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.052602 eV
 added-field ion interaction         27.938993 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25572E-01    rms(broyden)= 0.25571E-01
  rms(prec ) = 0.26708E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3655
  0.6925  0.6925  0.4798  0.4798  0.4506  0.3542  0.3542  0.0555  0.0555  0.2469
  0.1591

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       177.07887385
  Ewald energy   TEWEN  =    377750.37726749
  -Hartree energ DENC   =   -386699.65097162
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26693295
  PAW double counting   =     21636.04482835   -21685.95755099
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2689.95903309
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.23927667 eV

  energy without entropy =     -476.23927667  energy(sigma->0) =     -476.23927667


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




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


    POTLOK:  cpu time      0.6181: real time      0.6221
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     46.0616: real time     46.4333
 BZINTS: Fermi energy:   -3.503816;  240.000000 electrons
         Band energy:-0.268986E+04;  BLOECHL correction:   -0.009610
       DOS:  cpu time      0.0180: real time      0.0181
    CHARGE:  cpu time      2.2176: real time      2.2326
    MIXING:  cpu time      0.0255: real time      0.0260
    --------------------------------------------
      LOOP:  cpu time     48.9462: real time     49.3376

 eigenvalue-minimisations  :  2488
 total energy-change (2. order) :-0.1469639E-04  (-0.1453467E-05)
 number of electron     240.0000007 magnetization 
 augmentation part        7.0642654 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.999810 electrons x Angstroem
 Tr[quadrupol]     -1134.604338

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.052616 eV
 added-field ion interaction         27.942843 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24206E-01    rms(broyden)= 0.24205E-01
  rms(prec ) = 0.24356E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4233
  0.9346  0.9346  0.7091  0.4703  0.4210  0.4210  0.3435  0.3435  0.0555  0.0555
  0.2324  0.1593

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       177.08270962
  Ewald energy   TEWEN  =    377750.37726749
  -Hartree energ DENC   =   -386699.75579211
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26779779
  PAW double counting   =     21636.07352806   -21685.98639377
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2689.85878483
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.23929136 eV

  energy without entropy =     -476.23929136  energy(sigma->0) =     -476.23929136


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




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


    POTLOK:  cpu time      0.6213: real time      0.6248
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     45.2829: real time     45.6698
 BZINTS: Fermi energy:   -3.503977;  240.000000 electrons
         Band energy:-0.268992E+04;  BLOECHL correction:   -0.009826
       DOS:  cpu time      0.0177: real time      0.0177
    CHARGE:  cpu time      2.2282: real time      2.2441
    MIXING:  cpu time      0.0242: real time      0.0244
    --------------------------------------------
      LOOP:  cpu time     48.1797: real time     48.5862

 eigenvalue-minimisations  :  2416
 total energy-change (2. order) :-0.1744667E-03  (-0.1312784E-04)
 number of electron     240.0000007 magnetization 
 augmentation part        7.0606052 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.999814 electrons x Angstroem
 Tr[quadrupol]     -1134.601304

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.052617 eV
 added-field ion interaction         27.942948 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29829E-01    rms(broyden)= 0.29829E-01
  rms(prec ) = 0.38799E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4469
  1.0507  1.0507  0.6178  0.5630  0.5630  0.3817  0.3817  0.4428  0.0555  0.0555
  0.2759  0.1594  0.2118

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       177.08281441
  Ewald energy   TEWEN  =    377750.37726749
  -Hartree energ DENC   =   -386699.69209349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26738736
  PAW double counting   =     21636.03484495   -21685.94762103
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2689.92244190
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.23946583 eV

  energy without entropy =     -476.23946583  energy(sigma->0) =     -476.23946583


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




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


    POTLOK:  cpu time      0.6170: real time      0.6210
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     43.2110: real time     43.5560
 BZINTS: Fermi energy:   -3.503795;  240.000000 electrons
         Band energy:-0.268991E+04;  BLOECHL correction:   -0.009761
       DOS:  cpu time      0.0179: real time      0.0180
    CHARGE:  cpu time      2.2130: real time      2.2281
    MIXING:  cpu time      0.0268: real time      0.0269
    --------------------------------------------
      LOOP:  cpu time     46.0911: real time     46.4555

 eigenvalue-minimisations  :  2304
 total energy-change (2. order) : 0.6347768E-04  (-0.2124043E-06)
 number of electron     240.0000007 magnetization 
 augmentation part        7.0605241 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.999835 electrons x Angstroem
 Tr[quadrupol]     -1134.603327

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.052619 eV
 added-field ion interaction         27.943538 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30060E-01    rms(broyden)= 0.30060E-01
  rms(prec ) = 0.39310E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5663
  1.6692  1.6692  0.6989  0.6989  0.3841  0.3841  0.5864  0.5864  0.0555  0.0555
  0.3791  0.3791  0.2232  0.1593

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       177.08340207
  Ewald energy   TEWEN  =    377750.37726749
  -Hartree energ DENC   =   -386699.70361403
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26730266
  PAW double counting   =     21636.01532900   -21685.92809428
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2689.91137166
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.23940235 eV

  energy without entropy =     -476.23940235  energy(sigma->0) =     -476.23940235


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




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


    POTLOK:  cpu time      0.6167: real time      0.6203
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     37.4563: real time     37.7711
 BZINTS: Fermi energy:   -3.503920;  240.000000 electrons
         Band energy:-0.268992E+04;  BLOECHL correction:   -0.009903
       DOS:  cpu time      0.0181: real time      0.0181
    CHARGE:  cpu time      2.2375: real time      2.2532
    MIXING:  cpu time      0.0270: real time      0.0271
    --------------------------------------------
      LOOP:  cpu time     40.3611: real time     40.6953

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.7407568E-04  (-0.3483432E-07)
 number of electron     240.0000007 magnetization 
 augmentation part        7.0606373 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.999778 electrons x Angstroem
 Tr[quadrupol]     -1134.604139

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.052613 eV
 added-field ion interaction         27.941939 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29288E-01    rms(broyden)= 0.29288E-01
  rms(prec ) = 0.38336E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5860
  1.7432  1.7432  0.7235  0.7235  0.6766  0.6766  0.3839  0.3839  0.0555  0.0555
  0.4807  0.3804  0.3804  0.2230  0.1593

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       177.08180859
  Ewald energy   TEWEN  =    377750.37726749
  -Hartree energ DENC   =   -386699.69567977
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26710997
  PAW double counting   =     21636.00001436   -21685.91277585
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2689.91759760
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.23947643 eV

  energy without entropy =     -476.23947643  energy(sigma->0) =     -476.23947643


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




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


    POTLOK:  cpu time      0.6184: real time      0.6228
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     38.8040: real time     39.1077
 BZINTS: Fermi energy:   -3.503943;  240.000000 electrons
         Band energy:-0.268992E+04;  BLOECHL correction:   -0.010003
       DOS:  cpu time      0.0182: real time      0.0182
    CHARGE:  cpu time      2.2141: real time      2.2298
    MIXING:  cpu time      0.0292: real time      0.0294
    --------------------------------------------
      LOOP:  cpu time     41.6894: real time     42.0135

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) :-0.2600681E-04  (-0.6961865E-05)
 number of electron     240.0000007 magnetization 
 augmentation part        7.0638800 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.999706 electrons x Angstroem
 Tr[quadrupol]     -1134.606087

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.052605 eV
 added-field ion interaction         27.939937 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22947E-01    rms(broyden)= 0.22946E-01
  rms(prec ) = 0.24525E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6014
  1.7807  1.7807  0.8827  0.8827  0.3843  0.3843  0.5929  0.5929  0.0555  0.0555
  0.5901  0.4089  0.4089  0.4397  0.2232  0.1593

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       177.07981461
  Ewald energy   TEWEN  =    377750.37726749
  -Hartree energ DENC   =   -386699.69502612
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26698598
  PAW double counting   =     21635.99933007   -21685.91208143
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2689.91616943
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.23950244 eV

  energy without entropy =     -476.23950244  energy(sigma->0) =     -476.23950244


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




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


    POTLOK:  cpu time      0.6181: real time      0.6218
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     40.3107: real time     40.8297
 BZINTS: Fermi energy:   -3.503913;  240.000000 electrons
         Band energy:-0.268991E+04;  BLOECHL correction:   -0.010097
       DOS:  cpu time      0.0180: real time      0.0181
    CHARGE:  cpu time      2.2341: real time      2.2492
    MIXING:  cpu time      0.0276: real time      0.0277
    --------------------------------------------
      LOOP:  cpu time     43.2139: real time     43.7520

 eigenvalue-minimisations  :  2048
 total energy-change (2. order) :-0.1576241E-04  (-0.1943999E-06)
 number of electron     240.0000007 magnetization 
 augmentation part        7.0641462 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.999681 electrons x Angstroem
 Tr[quadrupol]     -1134.609147

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.052603 eV
 added-field ion interaction         27.939244 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19526E-01    rms(broyden)= 0.19526E-01
  rms(prec ) = 0.19785E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5871
  1.7675  1.7675  0.3848  0.3848  0.6723  0.6723  0.6532  0.6532  0.6513  0.6513
  0.0555  0.0555  0.4937  0.3681  0.3681  0.2232  0.1593

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       177.07912425
  Ewald energy   TEWEN  =    377750.37726749
  -Hartree energ DENC   =   -386699.69995709
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26680868
  PAW double counting   =     21635.98221409   -21685.89490849
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2689.91044353
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.23951820 eV

  energy without entropy =     -476.23951820  energy(sigma->0) =     -476.23951820


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




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


    POTLOK:  cpu time      0.6174: real time      0.6212
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     38.9891: real time     39.3083
 BZINTS: Fermi energy:   -3.504239;  240.000000 electrons
         Band energy:-0.268995E+04;  BLOECHL correction:   -0.010084
       DOS:  cpu time      0.0175: real time      0.0176
    CHARGE:  cpu time      2.2180: real time      2.2326
    MIXING:  cpu time      0.0277: real time      0.0278
    --------------------------------------------
      LOOP:  cpu time     41.8753: real time     42.2131

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) : 0.1847246E-04  (-0.8500938E-07)
 number of electron     240.0000007 magnetization 
 augmentation part        7.0710848 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.999613 electrons x Angstroem
 Tr[quadrupol]     -1134.606144

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.052596 eV
 added-field ion interaction         27.937347 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28481E-01    rms(broyden)= 0.28480E-01
  rms(prec ) = 0.38021E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5642
  1.7748  1.7748  0.7243  0.7243  0.3847  0.3847  0.6524  0.6524  0.5148  0.5148
  0.3298  0.4985  0.0555  0.0555  0.3656  0.3656  0.2232  0.1593

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       177.07723457
  Ewald energy   TEWEN  =    377750.37726749
  -Hartree energ DENC   =   -386699.65764531
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26659008
  PAW double counting   =     21635.97544679   -21685.88809151
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2689.95067822
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.23949973 eV

  energy without entropy =     -476.23949973  energy(sigma->0) =     -476.23949973


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




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


    POTLOK:  cpu time      0.6180: real time      0.6219
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     43.4167: real time     43.7708
 BZINTS: Fermi energy:   -3.503242;  240.000000 electrons
         Band energy:-0.268987E+04;  BLOECHL correction:   -0.009755
       DOS:  cpu time      0.0183: real time      0.0184
    CHARGE:  cpu time      2.2316: real time      2.2471
    MIXING:  cpu time      0.0288: real time      0.0289
    --------------------------------------------
      LOOP:  cpu time     46.3189: real time     46.6927

 eigenvalue-minimisations  :  2304
 total energy-change (2. order) : 0.1743323E-03  (-0.4087473E-06)
 number of electron     240.0000007 magnetization 
 augmentation part        7.0604705 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.999830 electrons x Angstroem
 Tr[quadrupol]     -1134.612591

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.052618 eV
 added-field ion interaction         27.943407 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29563E-01    rms(broyden)= 0.29563E-01
  rms(prec ) = 0.39111E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6447
  2.0377  2.0377  1.0863  1.0863  0.7168  0.7168  0.6684  0.6684  0.3847  0.3847
  0.5111  0.0555  0.0555  0.3988  0.3988  0.3299  0.3299  0.1593  0.2232

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       177.08327099
  Ewald energy   TEWEN  =    377750.37726749
  -Hartree energ DENC   =   -386699.74093420
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26735675
  PAW double counting   =     21636.01985894   -21685.93263917
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2689.87388258
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.23932539 eV

  energy without entropy =     -476.23932539  energy(sigma->0) =     -476.23932539


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




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


    POTLOK:  cpu time      0.6180: real time      0.6219
    SETDIJ:  cpu time      0.0053: real time      0.0054
     EDDAV:  cpu time     41.6657: real time     42.0080
 BZINTS: Fermi energy:   -3.503651;  240.000000 electrons
         Band energy:-0.268988E+04;  BLOECHL correction:   -0.010100
       DOS:  cpu time      0.0174: real time      0.0174
    CHARGE:  cpu time      2.2168: real time      2.2312
    MIXING:  cpu time      0.0299: real time      0.0300
    --------------------------------------------
      LOOP:  cpu time     44.5532: real time     44.9140

 eigenvalue-minimisations  :  2168
 total energy-change (2. order) :-0.1952781E-03  (-0.4467668E-05)
 number of electron     240.0000007 magnetization 
 augmentation part        7.0715410 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.999668 electrons x Angstroem
 Tr[quadrupol]     -1134.616417

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.052601 eV
 added-field ion interaction         27.938867 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44616E-01    rms(broyden)= 0.44614E-01
  rms(prec ) = 0.54264E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6778
  2.2417  2.2417  1.1724  1.1724  0.8778  0.8778  0.3847  0.3847  0.6557  0.6557
  0.0555  0.0555  0.5644  0.4994  0.3982  0.3982  0.1593  0.2230  0.2688  0.2688

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       177.07874815
  Ewald energy   TEWEN  =    377750.37726749
  -Hartree energ DENC   =   -386699.73027866
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26687927
  PAW double counting   =     21635.99467358   -21685.90739780
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2689.87978908
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.23952067 eV

  energy without entropy =     -476.23952067  energy(sigma->0) =     -476.23952067


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




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


    POTLOK:  cpu time      0.6195: real time      0.6230
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     43.3900: real time     43.7348
 BZINTS: Fermi energy:   -3.502944;  240.000000 electrons
         Band energy:-0.268983E+04;  BLOECHL correction:   -0.009836
       DOS:  cpu time      0.0180: real time      0.0181
    CHARGE:  cpu time      2.2361: real time      2.2514
    MIXING:  cpu time      0.0305: real time      0.0307
    --------------------------------------------
      LOOP:  cpu time     46.2996: real time     46.6634

 eigenvalue-minimisations  :  2304
 total energy-change (2. order) : 0.1077906E-03  (-0.8383482E-04)
 number of electron     240.0000007 magnetization 
 augmentation part        7.0605418 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.999812 electrons x Angstroem
 Tr[quadrupol]     -1134.618829

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.052616 eV
 added-field ion interaction         27.942888 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29662E-01    rms(broyden)= 0.29661E-01
  rms(prec ) = 0.38917E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6998
  2.3100  2.3100  1.2916  1.2916  0.9647  0.9647  0.3847  0.3847  0.6541  0.6541
  0.0555  0.0555  0.5834  0.5065  0.5065  0.1593  0.3817  0.3817  0.2231  0.3157
  0.3157

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       177.08275482
  Ewald energy   TEWEN  =    377750.37726749
  -Hartree energ DENC   =   -386699.78482377
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26759702
  PAW double counting   =     21636.05378911   -21685.96669863
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2689.82967531
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.23941288 eV

  energy without entropy =     -476.23941288  energy(sigma->0) =     -476.23941288


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




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


    POTLOK:  cpu time      0.6168: real time      0.6209
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     43.7891: real time     44.1465
 BZINTS: Fermi energy:   -3.503364;  240.000000 electrons
         Band energy:-0.268985E+04;  BLOECHL correction:   -0.010024
       DOS:  cpu time      0.0180: real time      0.0181
    CHARGE:  cpu time      2.2171: real time      2.2338
    MIXING:  cpu time      0.0314: real time      0.0316
    --------------------------------------------
      LOOP:  cpu time     46.6778: real time     47.0563

 eigenvalue-minimisations  :  2320
 total energy-change (2. order) :-0.5383497E-04  (-0.1795785E-04)
 number of electron     240.0000007 magnetization 
 augmentation part        7.0642324 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.999640 electrons x Angstroem
 Tr[quadrupol]     -1134.620479

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.052598 eV
 added-field ion interaction         27.938091 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20004E-01    rms(broyden)= 0.20004E-01
  rms(prec ) = 0.20204E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7231
  2.4483  2.4483  1.3255  1.3255  0.9330  0.9330  0.3847  0.3847  0.7145  0.7145
  0.6521  0.6521  0.5588  0.5588  0.0555  0.0555  0.3909  0.3909  0.1593  0.2231
  0.2996  0.2996

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       177.07797586
  Ewald energy   TEWEN  =    377750.37726749
  -Hartree energ DENC   =   -386699.75424147
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26694228
  PAW double counting   =     21636.01613719   -21685.92894791
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2689.85497653
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.23946672 eV

  energy without entropy =     -476.23946672  energy(sigma->0) =     -476.23946672


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




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


    POTLOK:  cpu time      0.6177: real time      0.6214
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     42.7897: real time     43.1600
 BZINTS: Fermi energy:   -3.503578;  240.000000 electrons
         Band energy:-0.268989E+04;  BLOECHL correction:   -0.010121
       DOS:  cpu time      0.0181: real time      0.0182
    CHARGE:  cpu time      2.2347: real time      2.2506
    MIXING:  cpu time      0.0326: real time      0.0328
    --------------------------------------------
      LOOP:  cpu time     45.6984: real time     46.0885

 eigenvalue-minimisations  :  2256
 total energy-change (2. order) :-0.7349738E-04  (-0.2131979E-05)
 number of electron     240.0000007 magnetization 
 augmentation part        7.0607934 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.999634 electrons x Angstroem
 Tr[quadrupol]     -1134.618459

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.052598 eV
 added-field ion interaction         27.937933 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27733E-01    rms(broyden)= 0.27733E-01
  rms(prec ) = 0.36671E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7322
  2.5817  2.5817  1.3593  1.3593  0.8608  0.8608  0.8915  0.8915  0.3847  0.3847
  0.6625  0.6625  0.0555  0.0555  0.5566  0.5566  0.1593  0.3930  0.3930  0.3693
  0.2231  0.2987  0.2987

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       177.07781820
  Ewald energy   TEWEN  =    377750.37726749
  -Hartree energ DENC   =   -386699.72021119
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26674907
  PAW double counting   =     21636.00945469   -21685.92219023
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2689.88880463
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.23954021 eV

  energy without entropy =     -476.23954021  energy(sigma->0) =     -476.23954021


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




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


    POTLOK:  cpu time      0.6186: real time      0.6221
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     39.0175: real time     39.3934
 BZINTS: Fermi energy:   -3.503412;  240.000000 electrons
         Band energy:-0.268986E+04;  BLOECHL correction:   -0.010132
       DOS:  cpu time      0.0178: real time      0.0179
    CHARGE:  cpu time      2.2195: real time      2.2348
    MIXING:  cpu time      0.0340: real time      0.0342
    --------------------------------------------
      LOOP:  cpu time     41.9129: real time     42.3079

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) : 0.4502741E-05  (-0.6088287E-07)
 number of electron     240.0000007 magnetization 
 augmentation part        7.0610221 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.999636 electrons x Angstroem
 Tr[quadrupol]     -1134.622123

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.052598 eV
 added-field ion interaction         27.937993 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23219E-01    rms(broyden)= 0.23219E-01
  rms(prec ) = 0.29704E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7847
  2.9261  2.9261  1.4094  1.4094  1.1149  1.1149  0.8957  0.8957  0.3847  0.3847
  0.6544  0.6544  0.5317  0.5317  0.5622  0.5622  0.0555  0.0555  0.3931  0.3931
  0.1593  0.2231  0.2981  0.2981

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       177.07787816
  Ewald energy   TEWEN  =    377750.37726749
  -Hartree energ DENC   =   -386699.74422939
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26689971
  PAW double counting   =     21636.01886518   -21685.93159356
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2689.86499969
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.23953571 eV

  energy without entropy =     -476.23953571  energy(sigma->0) =     -476.23953571


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




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


    POTLOK:  cpu time      0.6177: real time      0.6215
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     38.4065: real time     38.7192
 BZINTS: Fermi energy:   -3.503576;  240.000000 electrons
         Band energy:-0.268989E+04;  BLOECHL correction:   -0.010072
       DOS:  cpu time      0.0177: real time      0.0178
    CHARGE:  cpu time      2.2295: real time      2.2449
    MIXING:  cpu time      0.0343: real time      0.0345
    --------------------------------------------
      LOOP:  cpu time     41.3113: real time     41.6435

 eigenvalue-minimisations  :  1976
 total energy-change (2. order) : 0.5615273E-04  (-0.1759784E-04)
 number of electron     240.0000007 magnetization 
 augmentation part        7.0713025 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.999568 electrons x Angstroem
 Tr[quadrupol]     -1134.620742

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.052591 eV
 added-field ion interaction         27.936091 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33469E-01    rms(broyden)= 0.33468E-01
  rms(prec ) = 0.45363E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7594
  2.9415  2.9415  1.4475  1.4475  1.1085  1.1085  0.8920  0.8920  0.3847  0.3847
  0.6527  0.6527  0.5291  0.5291  0.5597  0.5597  0.0555  0.0555  0.3933  0.3933
  0.1593  0.2231  0.2978  0.2978  0.0777

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       177.07598334
  Ewald energy   TEWEN  =    377750.37726749
  -Hartree energ DENC   =   -386699.72050709
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26677560
  PAW double counting   =     21636.01636697   -21685.92908707
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2689.88665517
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.23947956 eV

  energy without entropy =     -476.23947956  energy(sigma->0) =     -476.23947956


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




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


    POTLOK:  cpu time      0.6157: real time      0.6192
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     41.8347: real time     42.1802
 BZINTS: Fermi energy:   -3.503349;  240.000000 electrons
         Band energy:-0.268987E+04;  BLOECHL correction:   -0.010061
       DOS:  cpu time      0.0181: real time      0.0181
    CHARGE:  cpu time      2.2220: real time      2.2373
    MIXING:  cpu time      0.0381: real time      0.0384
    --------------------------------------------
      LOOP:  cpu time     44.7341: real time     45.0988

 eigenvalue-minimisations  :  2168
 total energy-change (2. order) :-0.5710638E-04  (-0.2914728E-06)
 number of electron     240.0000007 magnetization 
 augmentation part        7.0607678 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.999634 electrons x Angstroem
 Tr[quadrupol]     -1134.621837

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.052598 eV
 added-field ion interaction         27.937938 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28256E-01    rms(broyden)= 0.28256E-01
  rms(prec ) = 0.37145E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7879
  2.8291  2.8291  1.8011  1.8011  1.0875  1.0875  0.3847  0.3847  0.8604  0.8604
  0.6464  0.6464  0.6604  0.6604  0.0555  0.0555  0.5769  0.5769  0.4609  0.4609
  0.1593  0.3895  0.3895  0.2231  0.2988  0.2988

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       177.07782334
  Ewald energy   TEWEN  =    377750.37726749
  -Hartree energ DENC   =   -386699.73867995
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26695027
  PAW double counting   =     21636.02860358   -21685.94138854
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2689.87048924
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.23953666 eV

  energy without entropy =     -476.23953666  energy(sigma->0) =     -476.23953666


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




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


    POTLOK:  cpu time      0.6176: real time      0.6209
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     40.8599: real time     41.2014
 BZINTS: Fermi energy:   -3.503351;  240.000000 electrons
         Band energy:-0.268987E+04;  BLOECHL correction:   -0.010080
       DOS:  cpu time      0.0181: real time      0.0182
    CHARGE:  cpu time      2.2405: real time      2.2589
    MIXING:  cpu time      0.0372: real time      0.0374
    --------------------------------------------
      LOOP:  cpu time     43.7790: real time     44.1425

 eigenvalue-minimisations  :  2104
 total energy-change (2. order) : 0.3804800E-04  (-0.1099745E-04)
 number of electron     240.0000007 magnetization 
 augmentation part        7.0641896 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.999577 electrons x Angstroem
 Tr[quadrupol]     -1134.624495

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.052592 eV
 added-field ion interaction         27.936345 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19604E-01    rms(broyden)= 0.19604E-01
  rms(prec ) = 0.19843E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8430
  3.0581  3.0581  2.1473  2.1473  1.2121  1.2121  0.8616  0.8616  0.7860  0.7860
  0.3847  0.3847  0.6716  0.6716  0.0555  0.0555  0.5989  0.5609  0.5609  0.4629
  0.4629  0.1593  0.3897  0.3897  0.2231  0.2991  0.2991

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       177.07623613
  Ewald energy   TEWEN  =    377750.37726749
  -Hartree energ DENC   =   -386699.73851141
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26678339
  PAW double counting   =     21636.01936498   -21685.93211055
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2689.86890503
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.23949862 eV

  energy without entropy =     -476.23949862  energy(sigma->0) =     -476.23949862


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




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


    POTLOK:  cpu time      0.6184: real time      0.6226
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     39.3309: real time     39.6703
 BZINTS: Fermi energy:   -3.503598;  240.000000 electrons
         Band energy:-0.268989E+04;  BLOECHL correction:   -0.010105
       DOS:  cpu time      0.0181: real time      0.0182
    CHARGE:  cpu time      2.2326: real time      2.2511
    MIXING:  cpu time      0.0382: real time      0.0384
    --------------------------------------------
      LOOP:  cpu time     42.2435: real time     42.6059

 eigenvalue-minimisations  :  1992
 total energy-change (2. order) :-0.1399254E-04  (-0.6686236E-07)
 number of electron     240.0000007 magnetization 
 augmentation part        7.0710762 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.999539 electrons x Angstroem
 Tr[quadrupol]     -1134.623062

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.052588 eV
 added-field ion interaction         27.935274 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28359E-01    rms(broyden)= 0.28358E-01
  rms(prec ) = 0.37879E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8790
  3.4922  3.4922  2.2770  2.2770  1.2215  1.2215  0.8869  0.8869  0.8088  0.8088
  0.3847  0.3847  0.6763  0.6763  0.6515  0.6515  0.6355  0.0555  0.0555  0.5000
  0.3991  0.3991  0.1593  0.3941  0.3941  0.2231  0.2991  0.2991

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       177.07516954
  Ewald energy   TEWEN  =    377750.37726749
  -Hartree energ DENC   =   -386699.71133506
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26656903
  PAW double counting   =     21636.00580593   -21685.91849699
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2689.89486893
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.23951261 eV

  energy without entropy =     -476.23951261  energy(sigma->0) =     -476.23951261


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




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


    POTLOK:  cpu time      0.6150: real time      0.6191
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     42.4340: real time     42.7805
 BZINTS: Fermi energy:   -3.502972;  240.000000 electrons
         Band energy:-0.268984E+04;  BLOECHL correction:   -0.009995
       DOS:  cpu time      0.0181: real time      0.0182
    CHARGE:  cpu time      2.2272: real time      2.2452
    MIXING:  cpu time      0.0385: real time      0.0387
    --------------------------------------------
      LOOP:  cpu time     45.3382: real time     45.7071

 eigenvalue-minimisations  :  2232
 total energy-change (2. order) : 0.4225427E-04  (-0.2730401E-06)
 number of electron     240.0000007 magnetization 
 augmentation part        7.0606726 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.999664 electrons x Angstroem
 Tr[quadrupol]     -1134.629055

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.052601 eV
 added-field ion interaction         27.938757 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28396E-01    rms(broyden)= 0.28396E-01
  rms(prec ) = 0.37576E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9137
  3.9764  3.9764  2.2469  2.2469  1.1971  1.1971  0.9779  0.9779  0.8159  0.8159
  0.3847  0.3847  0.6682  0.6682  0.7002  0.7002  0.0555  0.0555  0.5969  0.5969
  0.6210  0.4382  0.4382  0.1593  0.3906  0.3906  0.2231  0.2990  0.2990

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       177.07863932
  Ewald energy   TEWEN  =    377750.37726749
  -Hartree energ DENC   =   -386699.77396602
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26701652
  PAW double counting   =     21636.03069973   -21685.94346307
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2689.83604070
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.23947036 eV

  energy without entropy =     -476.23947036  energy(sigma->0) =     -476.23947036


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




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


    POTLOK:  cpu time      0.6168: real time      0.6213
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     40.7333: real time     41.0652
 BZINTS: Fermi energy:   -3.503064;  240.000000 electrons
         Band energy:-0.268983E+04;  BLOECHL correction:   -0.010140
       DOS:  cpu time      0.0183: real time      0.0183
    CHARGE:  cpu time      2.3159: real time      2.3326
    MIXING:  cpu time      0.0408: real time      0.0460
    --------------------------------------------
      LOOP:  cpu time     43.7306: real time     44.0891

 eigenvalue-minimisations  :  2104
 total energy-change (2. order) :-0.7115173E-04  (-0.1971138E-06)
 number of electron     240.0000007 magnetization 
 augmentation part        7.0615038 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.999602 electrons x Angstroem
 Tr[quadrupol]     -1134.632373

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.052594 eV
 added-field ion interaction         27.937034 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40147E-01    rms(broyden)= 0.40146E-01
  rms(prec ) = 0.44262E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9117
  4.2692  4.2692  2.2992  2.2992  1.1823  1.1823  1.0284  1.0284  0.7788  0.7788
  0.3847  0.3847  0.7291  0.7291  0.6638  0.6638  0.6073  0.6073  0.5881  0.0555
  0.0555  0.4329  0.4329  0.3910  0.3910  0.1593  0.2231  0.2990  0.2990  0.1376

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       177.07692205
  Ewald energy   TEWEN  =    377750.37726749
  -Hartree energ DENC   =   -386699.77844698
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26690275
  PAW double counting   =     21636.02294509   -21685.93567839
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2689.82982990
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.23954151 eV

  energy without entropy =     -476.23954151  energy(sigma->0) =     -476.23954151


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




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


    POTLOK:  cpu time      0.6292: real time      0.6341
    SETDIJ:  cpu time      0.0071: real time      0.0072
     EDDAV:  cpu time     43.2584: real time     43.6072
 BZINTS: Fermi energy:   -3.502862;  240.000000 electrons
         Band energy:-0.268981E+04;  BLOECHL correction:   -0.009986
       DOS:  cpu time      0.0181: real time      0.0182
    CHARGE:  cpu time      2.2252: real time      2.2411
    MIXING:  cpu time      0.0434: real time      0.0437
    --------------------------------------------
      LOOP:  cpu time     46.1816: real time     46.5514

 eigenvalue-minimisations  :  2280
 total energy-change (2. order) : 0.6461256E-04  (-0.8942380E-06)
 number of electron     240.0000007 magnetization 
 augmentation part        7.0641440 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.999599 electrons x Angstroem
 Tr[quadrupol]     -1134.632966

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.052594 eV
 added-field ion interaction         27.936939 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20924E-01    rms(broyden)= 0.20921E-01
  rms(prec ) = 0.21177E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9546
  5.1275  5.1275  2.2088  2.2088  1.1650  1.1650  1.0773  1.0773  0.3847  0.3847
  0.6889  0.6889  0.7490  0.7490  0.6488  0.6488  0.0555  0.0555  0.6087  0.6087
  0.5969  0.4433  0.4433  0.4610  0.4610  0.1593  0.3884  0.3884  0.2231  0.2991
  0.2991

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       177.07682780
  Ewald energy   TEWEN  =    377750.37726749
  -Hartree energ DENC   =   -386699.80003234
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26722546
  PAW double counting   =     21636.05452709   -21685.96738425
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2689.80828454
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.23947689 eV

  energy without entropy =     -476.23947689  energy(sigma->0) =     -476.23947689


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




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


    POTLOK:  cpu time      0.6180: real time      0.6216
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     43.0214: real time     43.3807
 BZINTS: Fermi energy:   -3.503193;  240.000000 electrons
         Band energy:-0.268986E+04;  BLOECHL correction:   -0.010012
       DOS:  cpu time      0.0185: real time      0.0186
    CHARGE:  cpu time      2.2136: real time      2.2283
    MIXING:  cpu time      0.0448: real time      0.0451
    --------------------------------------------
      LOOP:  cpu time     45.9218: real time     46.2998

 eigenvalue-minimisations  :  2280
 total energy-change (2. order) : 0.2305371E-04  (-0.7140576E-06)
 number of electron     240.0000007 magnetization 
 augmentation part        7.0642427 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.999506 electrons x Angstroem
 Tr[quadrupol]     -1134.630733

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.052584 eV
 added-field ion interaction         27.934357 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20188E-01    rms(broyden)= 0.20188E-01
  rms(prec ) = 0.20398E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9856
  5.6413  5.6413  2.1826  2.1826  1.1740  1.1740  1.1190  1.1190  0.3847  0.3847
  0.6900  0.6900  0.7811  0.7811  0.7355  0.7355  0.6620  0.6620  0.0555  0.0555
  0.5828  0.5828  0.4423  0.4423  0.5120  0.1593  0.2231  0.2991  0.2991  0.3921
  0.3921  0.3604

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       177.07425546
  Ewald energy   TEWEN  =    377750.37726749
  -Hartree energ DENC   =   -386699.75015223
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26672244
  PAW double counting   =     21636.02825046   -21685.94102187
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2689.85515198
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.23945384 eV

  energy without entropy =     -476.23945384  energy(sigma->0) =     -476.23945384


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




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


    POTLOK:  cpu time      0.6164: real time      0.6204
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     41.4030: real time     41.7392
 BZINTS: Fermi energy:   -3.503193;  240.000000 electrons
         Band energy:-0.268986E+04;  BLOECHL correction:   -0.010012
       DOS:  cpu time      0.0169: real time      0.0170
    --------------------------------------------
      LOOP:  cpu time     42.0420: real time     42.3822

 eigenvalue-minimisations  :  2112
 total energy-change (2. order) : 0.9863616E-06  (-0.3808174E-07)
 number of electron     240.0000007 magnetization 
 augmentation part        7.0642427 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.999506 electrons x Angstroem
 Tr[quadrupol]     -1134.630751

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.052584 eV
 added-field ion interaction         27.934361 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       177.07425916
  Ewald energy   TEWEN  =    377750.37726749
  -Hartree energ DENC   =   -386699.75007100
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       855.26672704
  PAW double counting   =     21636.02820333   -21685.94097456
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -2689.85524069
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.23945285 eV

  energy without entropy =     -476.23945285  energy(sigma->0) =     -476.23945285


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




 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 -61.8288       2 -60.6782       3 -60.9850       4 -58.3484       5 -57.4702
       6 -57.1771       7 -58.6404       8 -56.8840       9 -56.5914      10 -58.9320
      11 -57.7632      12 -56.2982      13 -59.2232      14 -61.2363      15 -55.3275
      16 -59.8053      17 -59.5143      18 -60.0963      19 -55.3988      20 -56.0084
      21 -58.0560      22 -55.7055      23 -60.3884      24 -61.8928      25 -42.4586
      26 -43.9142      27 -43.0411      28 -41.8746      29 -43.3321      30 -42.7500
      31 -44.2073      32 -42.1668      33 -40.9960      34 -41.2890      35 -46.0614
      36 -38.9316      37 -43.6232      38 -44.4942      39 -44.8213      40 -40.7028
      41 -40.4100      42 -45.8871      43 -41.5820      44 -40.1170      45 -39.8259
      46 -39.5267      47 -39.2246      48 -45.0334      49 -74.5658      50 -74.2647
      51 -73.9740      52 -74.8272      53 -73.3911      54 -71.6419      55 -72.8091
      56 -69.0450      57 -68.9233      58 -69.5965      59 -69.2939      60 -70.1773
      61 -69.8840      62 -70.7630      63 -70.4699      64 -71.3491      65 -71.0561
      66 -71.9343      67 -75.2904      68 -72.5179      69 -72.2263      70 -73.1001
      71 -73.6822      72 -75.3450
 
 
 
 E-fermi :  -3.5032     XC(G=0):  -4.4051     alpha+bet : -2.8818

 Fermi energy:        -3.5031926501

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.5839      2.00000
      2     -24.4469      2.00000
      3     -23.9974      2.00000
      4     -23.7209      2.00000
      5     -23.4225      2.00000
      6     -23.1312      2.00000
      7     -22.8395      2.00000
      8     -22.5484      2.00000
      9     -22.2574      2.00000
     10     -21.9664      2.00000
     11     -21.6751      2.00000
     12     -21.3835      2.00000
     13     -21.0915      2.00000
     14     -20.7991      2.00000
     15     -20.5063      2.00000
     16     -20.2133      2.00000
     17     -19.9202      2.00000
     18     -19.6271      2.00000
     19     -19.3344      2.00000
     20     -19.0414      2.00000
     21     -18.7507      2.00000
     22     -18.4489      2.00000
     23     -18.1575      2.00000
     24     -18.0014      2.00000
     25     -16.3206      2.00000
     26     -16.1997      2.00000
     27     -15.5931      2.00000
     28     -15.3557      2.00000
     29     -15.0234      2.00000
     30     -14.7395      2.00000
     31     -14.4442      2.00000
     32     -14.1535      2.00000
     33     -13.8622      2.00000
     34     -13.5712      2.00000
     35     -13.2800      2.00000
     36     -12.9885      2.00000
     37     -12.6967      2.00000
     38     -12.4044      2.00000
     39     -12.1118      2.00000
     40     -11.8189      2.00000
     41     -11.5259      2.00000
     42     -11.2328      2.00000
     43     -11.1049      2.00000
     44     -10.9400      2.00000
     45     -10.8981      2.00000
     46     -10.8923      2.00000
     47     -10.6465      2.00000
     48     -10.5343      2.00000
     49     -10.3890      2.00000
     50     -10.3674      2.00000
     51     -10.3524      2.00000
     52     -10.1492      2.00000
     53     -10.1233      2.00000
     54     -10.0544      2.00000
     55     -10.0538      2.00000
     56      -9.8269      2.00000
     57      -9.7980      2.00000
     58      -9.7095      2.00000
     59      -9.6924      2.00000
     60      -9.5102      2.00000
     61      -9.4984      2.00000
     62      -9.4092      2.00000
     63      -9.4020      2.00000
     64      -9.2157      2.00000
     65      -9.2064      2.00000
     66      -9.1073      2.00000
     67      -8.9248      2.00000
     68      -8.9129      2.00000
     69      -8.8150      2.00000
     70      -8.6334      2.00000
     71      -8.6214      2.00000
     72      -8.5236      2.00000
     73      -8.3422      2.00000
     74      -8.3302      2.00000
     75      -8.2324      2.00000
     76      -8.0507      2.00000
     77      -8.0391      2.00000
     78      -7.9411      2.00000
     79      -7.7590      2.00000
     80      -7.7480      2.00000
     81      -7.6497      2.00000
     82      -7.4668      2.00000
     83      -7.4567      2.00000
     84      -7.3581      2.00000
     85      -7.1744      2.00000
     86      -7.1651      2.00000
     87      -7.0661      2.00000
     88      -6.8817      2.00000
     89      -6.8731      2.00000
     90      -6.7737      2.00000
     91      -6.5887      2.00000
     92      -6.5807      2.00000
     93      -6.4811      2.00000
     94      -6.2956      2.00000
     95      -6.2879      2.00000
     96      -6.1882      2.00000
     97      -6.0019      2.00000
     98      -5.9950      2.00000
     99      -5.8953      2.00000
    100      -5.7052      2.00000
    101      -5.7019      2.00000
    102      -5.6023      2.00000
    103      -5.4090      2.00000
    104      -5.4054      2.00000
    105      -5.3091      2.00000
    106      -5.1161      2.00000
    107      -5.0686      2.00000
    108      -5.0130      2.00000
    109      -4.8230      2.00000
    110      -4.7454      2.00000
    111      -4.7046      2.00000
    112      -4.5256      2.00000
    113      -4.3709      2.00000
    114      -4.2125      2.00000
    115      -4.1404      2.00000
    116      -3.9895      2.00000
    117      -3.8602      2.00000
    118      -3.6444      2.00000
    119      -3.5068      1.96397
    120      -3.4718     -0.21673
    121      -3.4457      0.00000
    122      -2.7232      0.00000
    123      -2.2717      0.00000
    124      -2.2619      0.00000
    125      -2.2517      0.00000
    126      -1.9852      0.00000
    127      -1.9511      0.00000
    128      -1.8152      0.00000
    129      -1.6770      0.00000
    130      -1.4878      0.00000
    131      -1.4498      0.00000
    132      -1.1682      0.00000
    133      -1.1069      0.00000
    134      -1.0608      0.00000
    135      -0.8460      0.00000
    136      -0.7888      0.00000
    137      -0.5465      0.00000
    138      -0.4844      0.00000
    139      -0.2547      0.00000
    140      -0.2512      0.00000
    141      -0.1881      0.00000
    142       0.0408      0.00000
    143       0.0815      0.00000
    144       0.1049      0.00000
    145       0.3323      0.00000
    146       0.3967      0.00000
    147       0.5976      0.00000
    148       0.6235      0.00000
    149       0.6884      0.00000
    150       0.8218      0.00000
    151       0.9149      0.00000
    152       0.9710      0.00000
    153       0.9802      0.00000
    154       1.2066      0.00000
    155       1.2723      0.00000
    156       1.2857      0.00000
    157       1.4986      0.00000
    158       1.5646      0.00000
    159       1.5960      0.00000
    160       1.7910      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.5615      2.00000
      2     -24.4479      2.00000
      3     -23.9857      2.00000
      4     -23.7124      2.00000
      5     -23.4132      2.00000
      6     -23.1221      2.00000
      7     -22.8304      2.00000
      8     -22.5393      2.00000
      9     -22.2483      2.00000
     10     -21.9573      2.00000
     11     -21.6660      2.00000
     12     -21.3744      2.00000
     13     -21.0824      2.00000
     14     -20.7900      2.00000
     15     -20.4972      2.00000
     16     -20.2042      2.00000
     17     -19.9111      2.00000
     18     -19.6180      2.00000
     19     -19.3253      2.00000
     20     -19.0322      2.00000
     21     -18.7418      2.00000
     22     -18.4398      2.00000
     23     -18.1462      2.00000
     24     -18.0014      2.00000
     25     -16.2981      2.00000
     26     -16.1874      2.00000
     27     -15.5801      2.00000
     28     -15.3437      2.00000
     29     -15.0113      2.00000
     30     -14.7275      2.00000
     31     -14.4321      2.00000
     32     -14.1415      2.00000
     33     -13.8502      2.00000
     34     -13.5592      2.00000
     35     -13.2680      2.00000
     36     -12.9765      2.00000
     37     -12.6846      2.00000
     38     -12.3924      2.00000
     39     -12.0998      2.00000
     40     -11.8069      2.00000
     41     -11.5138      2.00000
     42     -11.2208      2.00000
     43     -11.1199      2.00000
     44     -10.9371      2.00000
     45     -10.9280      2.00000
     46     -10.8023      2.00000
     47     -10.6345      2.00000
     48     -10.5982      2.00000
     49     -10.4095      2.00000
     50     -10.3404      2.00000
     51     -10.3301      2.00000
     52     -10.2678      2.00000
     53     -10.1501      2.00000
     54     -10.0418      2.00000
     55     -10.0240      2.00000
     56      -9.9026      2.00000
     57      -9.8240      2.00000
     58      -9.6821      2.00000
     59      -9.6800      2.00000
     60      -9.5836      2.00000
     61      -9.5385      2.00000
     62      -9.3984      2.00000
     63      -9.3838      2.00000
     64      -9.2898      2.00000
     65      -9.2433      2.00000
     66      -9.0902      2.00000
     67      -8.9968      2.00000
     68      -8.9526      2.00000
     69      -8.7984      2.00000
     70      -8.7052      2.00000
     71      -8.6611      2.00000
     72      -8.5070      2.00000
     73      -8.4139      2.00000
     74      -8.3699      2.00000
     75      -8.2159      2.00000
     76      -8.1229      2.00000
     77      -8.0784      2.00000
     78      -7.9247      2.00000
     79      -7.8318      2.00000
     80      -7.7867      2.00000
     81      -7.6334      2.00000
     82      -7.5405      2.00000
     83      -7.4946      2.00000
     84      -7.3418      2.00000
     85      -7.2489      2.00000
     86      -7.2021      2.00000
     87      -7.0497      2.00000
     88      -6.9569      2.00000
     89      -6.9094      2.00000
     90      -6.7574      2.00000
     91      -6.6645      2.00000
     92      -6.6165      2.00000
     93      -6.4647      2.00000
     94      -6.3718      2.00000
     95      -6.3234      2.00000
     96      -6.1718      2.00000
     97      -6.0788      2.00000
     98      -6.0297      2.00000
     99      -5.8788      2.00000
    100      -5.7857      2.00000
    101      -5.7335      2.00000
    102      -5.5858      2.00000
    103      -5.4927      2.00000
    104      -5.4342      2.00000
    105      -5.2928      2.00000
    106      -5.1997      2.00000
    107      -5.1002      2.00000
    108      -4.9986      2.00000
    109      -4.9065      2.00000
    110      -4.7732      2.00000
    111      -4.6958      2.00000
    112      -4.6104      2.00000
    113      -4.3719      2.00000
    114      -4.3009      2.00000
    115      -4.2219      2.00000
    116      -4.0025      2.00000
    117      -3.9416      2.00000
    118      -3.6290      2.00000
    119      -3.5589      2.03153
    120      -3.5336      2.05082
    121      -3.3676     -0.06392
    122      -2.6502      0.00000
    123      -2.6413      0.00000
    124      -2.3725      0.00000
    125      -2.2824      0.00000
    126      -1.8770      0.00000
    127      -1.8158      0.00000
    128      -1.6851      0.00000
    129      -1.5890      0.00000
    130      -1.4762      0.00000
    131      -1.4605      0.00000
    132      -1.2886      0.00000
    133      -1.2339      0.00000
    134      -1.1413      0.00000
    135      -0.9428      0.00000
    136      -0.8320      0.00000
    137      -0.6979      0.00000
    138      -0.6459      0.00000
    139      -0.5317      0.00000
    140      -0.3541      0.00000
    141      -0.2375      0.00000
    142      -0.0624      0.00000
    143       0.0547      0.00000
    144       0.1030      0.00000
    145       0.2289      0.00000
    146       0.3462      0.00000
    147       0.4993      0.00000
    148       0.5204      0.00000
    149       0.6378      0.00000
    150       0.8120      0.00000
    151       0.9295      0.00000
    152       1.0305      0.00000
    153       1.1040      0.00000
    154       1.2174      0.00000
    155       1.2216      0.00000
    156       1.3964      0.00000
    157       1.4044      0.00000
    158       1.5139      0.00000
    159       1.6890      0.00000
    160       1.7036      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.5151      2.00000
      2     -24.4596      2.00000
      3     -23.9664      2.00000
      4     -23.6986      2.00000
      5     -23.3981      2.00000
      6     -23.1073      2.00000
      7     -22.8155      2.00000
      8     -22.5244      2.00000
      9     -22.2335      2.00000
     10     -21.9424      2.00000
     11     -21.6512      2.00000
     12     -21.3596      2.00000
     13     -21.0676      2.00000
     14     -20.7752      2.00000
     15     -20.4824      2.00000
     16     -20.1894      2.00000
     17     -19.8963      2.00000
     18     -19.6032      2.00000
     19     -19.3105      2.00000
     20     -19.0173      2.00000
     21     -18.7273      2.00000
     22     -18.4248      2.00000
     23     -18.1265      2.00000
     24     -18.0029      2.00000
     25     -16.2611      2.00000
     26     -16.1675      2.00000
     27     -15.5589      2.00000
     28     -15.3246      2.00000
     29     -14.9918      2.00000
     30     -14.7083      2.00000
     31     -14.4129      2.00000
     32     -14.1223      2.00000
     33     -13.8309      2.00000
     34     -13.5399      2.00000
     35     -13.2487      2.00000
     36     -12.9572      2.00000
     37     -12.6654      2.00000
     38     -12.3732      2.00000
     39     -12.0805      2.00000
     40     -11.7876      2.00000
     41     -11.4946      2.00000
     42     -11.2015      2.00000
     43     -11.1598      2.00000
     44     -11.0328      2.00000
     45     -10.9088      2.00000
     46     -10.6742      2.00000
     47     -10.6152      2.00000
     48     -10.5765      2.00000
     49     -10.4935      2.00000
     50     -10.3889      2.00000
     51     -10.3523      2.00000
     52     -10.3211      2.00000
     53     -10.2133      2.00000
     54     -10.0227      2.00000
     55     -10.0031      2.00000
     56      -9.9439      2.00000
     57      -9.8894      2.00000
     58      -9.6886      2.00000
     59      -9.6597      2.00000
     60      -9.6503      2.00000
     61      -9.6028      2.00000
     62      -9.3964      2.00000
     63      -9.3820      2.00000
     64      -9.3551      2.00000
     65      -9.3086      2.00000
     66      -9.1017      2.00000
     67      -9.0630      2.00000
     68      -9.0178      2.00000
     69      -8.8104      2.00000
     70      -8.7714      2.00000
     71      -8.7265      2.00000
     72      -8.5191      2.00000
     73      -8.4802      2.00000
     74      -8.4352      2.00000
     75      -8.2281      2.00000
     76      -8.1892      2.00000
     77      -8.1438      2.00000
     78      -7.9370      2.00000
     79      -7.8982      2.00000
     80      -7.8520      2.00000
     81      -7.6458      2.00000
     82      -7.6069      2.00000
     83      -7.5598      2.00000
     84      -7.3542      2.00000
     85      -7.3153      2.00000
     86      -7.2673      2.00000
     87      -7.0623      2.00000
     88      -7.0233      2.00000
     89      -6.9745      2.00000
     90      -6.7699      2.00000
     91      -6.7309      2.00000
     92      -6.6816      2.00000
     93      -6.4772      2.00000
     94      -6.4381      2.00000
     95      -6.3885      2.00000
     96      -6.1842      2.00000
     97      -6.1451      2.00000
     98      -6.0951      2.00000
     99      -5.8911      2.00000
    100      -5.8520      2.00000
    101      -5.7995      2.00000
    102      -5.5980      2.00000
    103      -5.5590      2.00000
    104      -5.5012      2.00000
    105      -5.3050      2.00000
    106      -5.2662      2.00000
    107      -5.1729      2.00000
    108      -5.0113      2.00000
    109      -4.9732      2.00000
    110      -4.8399      2.00000
    111      -4.7170      2.00000
    112      -4.6803      2.00000
    113      -4.4187      2.00000
    114      -4.3731      2.00000
    115      -4.3683      2.00000
    116      -4.0643      2.00000
    117      -4.0141      2.00000
    118      -3.6614      2.00000
    119      -3.6167      2.00000
    120      -3.5876      2.00000
    121      -3.5874      1.78684
    122      -2.9569      0.00000
    123      -2.5087      0.00000
    124      -2.3955      0.00000
    125      -2.3502      0.00000
    126      -2.0757      0.00000
    127      -1.8446      0.00000
    128      -1.7981      0.00000
    129      -1.6925      0.00000
    130      -1.5274      0.00000
    131      -1.4269      0.00000
    132      -1.1965      0.00000
    133      -1.1231      0.00000
    134      -0.9060      0.00000
    135      -0.8327      0.00000
    136      -0.6103      0.00000
    137      -0.6100      0.00000
    138      -0.5440      0.00000
    139      -0.5351      0.00000
    140      -0.3190      0.00000
    141      -0.3185      0.00000
    142      -0.2484      0.00000
    143      -0.0276      0.00000
    144       0.0430      0.00000
    145       0.1083      0.00000
    146       0.2636      0.00000
    147       0.3347      0.00000
    148       0.4631      0.00000
    149       0.5549      0.00000
    150       0.6267      0.00000
    151       0.7974      0.00000
    152       0.8466      0.00000
    153       0.9191      0.00000
    154       1.1385      0.00000
    155       1.1961      0.00000
    156       1.2117      0.00000
    157       1.2808      0.00000
    158       1.4309      0.00000
    159       1.5045      0.00000
    160       1.5283      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -24.5688      2.00000
      2     -24.4553      2.00000
      3     -23.9930      2.00000
      4     -23.7197      2.00000
      5     -23.4205      2.00000
      6     -23.1294      2.00000
      7     -22.8377      2.00000
      8     -22.5466      2.00000
      9     -22.2556      2.00000
     10     -21.9646      2.00000
     11     -21.6734      2.00000
     12     -21.3818      2.00000
     13     -21.0898      2.00000
     14     -20.7973      2.00000
     15     -20.5046      2.00000
     16     -20.2115      2.00000
     17     -19.9184      2.00000
     18     -19.6254      2.00000
     19     -19.3327      2.00000
     20     -19.0396      2.00000
     21     -18.7492      2.00000
     22     -18.4471      2.00000
     23     -18.1532      2.00000
     24     -18.0078      2.00000
     25     -16.3162      2.00000
     26     -16.2074      2.00000
     27     -15.6010      2.00000
     28     -15.3647      2.00000
     29     -15.0322      2.00000
     30     -14.7484      2.00000
     31     -14.4531      2.00000
     32     -14.1624      2.00000
     33     -13.8711      2.00000
     34     -13.5801      2.00000
     35     -13.2889      2.00000
     36     -12.9974      2.00000
     37     -12.7056      2.00000
     38     -12.4133      2.00000
     39     -12.1207      2.00000
     40     -11.8278      2.00000
     41     -11.5348      2.00000
     42     -11.2417      2.00000
     43     -11.2002      2.00000
     44     -10.9544      2.00000
     45     -10.9490      2.00000
     46     -10.7428      2.00000
     47     -10.6554      2.00000
     48     -10.4850      2.00000
     49     -10.4627      2.00000
     50     -10.3613      2.00000
     51     -10.3231      2.00000
     52     -10.1881      2.00000
     53     -10.1618      2.00000
     54     -10.0627      2.00000
     55      -9.9727      2.00000
     56      -9.8624      2.00000
     57      -9.8108      2.00000
     58      -9.7004      2.00000
     59      -9.6391      2.00000
     60      -9.5747      2.00000
     61      -9.4960      2.00000
     62      -9.4187      2.00000
     63      -9.3394      2.00000
     64      -9.2786      2.00000
     65      -9.2042      2.00000
     66      -9.0462      2.00000
     67      -8.9877      2.00000
     68      -8.9111      2.00000
     69      -8.7543      2.00000
     70      -8.6962      2.00000
     71      -8.6196      2.00000
     72      -8.4630      2.00000
     73      -8.4049      2.00000
     74      -8.3284      2.00000
     75      -8.1718      2.00000
     76      -8.1135      2.00000
     77      -8.0374      2.00000
     78      -7.8806      2.00000
     79      -7.8218      2.00000
     80      -7.7463      2.00000
     81      -7.5892      2.00000
     82      -7.5298      2.00000
     83      -7.4550      2.00000
     84      -7.2974      2.00000
     85      -7.2374      2.00000
     86      -7.1634      2.00000
     87      -7.0054      2.00000
     88      -6.9448      2.00000
     89      -6.8714      2.00000
     90      -6.7129      2.00000
     91      -6.6519      2.00000
     92      -6.5790      2.00000
     93      -6.4202      2.00000
     94      -6.3589      2.00000
     95      -6.2862      2.00000
     96      -6.1272      2.00000
     97      -6.0653      2.00000
     98      -5.9933      2.00000
     99      -5.8337      2.00000
    100      -5.7696      2.00000
    101      -5.7002      2.00000
    102      -5.5395      2.00000
    103      -5.4712      2.00000
    104      -5.4072      2.00000
    105      -5.2434      2.00000
    106      -5.1424      2.00000
    107      -5.1143      2.00000
    108      -4.9461      2.00000
    109      -4.8214      2.00000
    110      -4.8125      2.00000
    111      -4.6422      2.00000
    112      -4.5261      2.00000
    113      -4.3634      2.00000
    114      -4.2483      2.00000
    115      -4.2162      2.00000
    116      -3.9289      2.00000
    117      -3.8663      2.00000
    118      -3.6427      2.00000
    119      -3.5023      1.93907
    120      -3.5018      1.29268
    121      -3.5014      0.00000
    122      -2.8180      0.00000
    123      -2.4434      0.00000
    124      -2.2414      0.00000
    125      -1.9815      0.00000
    126      -1.9744      0.00000
    127      -1.7950      0.00000
    128      -1.6357      0.00000
    129      -1.5654      0.00000
    130      -1.4929      0.00000
    131      -1.3947      0.00000
    132      -1.2861      0.00000
    133      -1.1922      0.00000
    134      -0.9802      0.00000
    135      -0.8712      0.00000
    136      -0.8088      0.00000
    137      -0.6783      0.00000
    138      -0.5755      0.00000
    139      -0.3834      0.00000
    140      -0.2809      0.00000
    141      -0.0907      0.00000
    142      -0.0277      0.00000
    143       0.0107      0.00000
    144       0.2012      0.00000
    145       0.3020      0.00000
    146       0.3282      0.00000
    147       0.4930      0.00000
    148       0.5932      0.00000
    149       0.7846      0.00000
    150       0.8399      0.00000
    151       0.8846      0.00000
    152       1.0496      0.00000
    153       1.0768      0.00000
    154       1.1550      0.00000
    155       1.1762      0.00000
    156       1.2819      0.00000
    157       1.3691      0.00000
    158       1.4682      0.00000
    159       1.5917      0.00000
    160       1.6617      0.00000

 k-point     5 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -24.5493      2.00000
      2     -24.4547      2.00000
      3     -23.9822      2.00000
      4     -23.7111      2.00000
      5     -23.4114      2.00000
      6     -23.1204      2.00000
      7     -22.8287      2.00000
      8     -22.5376      2.00000
      9     -22.2466      2.00000
     10     -21.9556      2.00000
     11     -21.6643      2.00000
     12     -21.3727      2.00000
     13     -21.0807      2.00000
     14     -20.7883      2.00000
     15     -20.4955      2.00000
     16     -20.2025      2.00000
     17     -19.9094      2.00000
     18     -19.6163      2.00000
     19     -19.3236      2.00000
     20     -19.0305      2.00000
     21     -18.7403      2.00000
     22     -18.4380      2.00000
     23     -18.1426      2.00000
     24     -18.0056      2.00000
     25     -16.2934      2.00000
     26     -16.1889      2.00000
     27     -15.5812      2.00000
     28     -15.3456      2.00000
     29     -15.0129      2.00000
     30     -14.7293      2.00000
     31     -14.4339      2.00000
     32     -14.1433      2.00000
     33     -13.8519      2.00000
     34     -13.5609      2.00000
     35     -13.2697      2.00000
     36     -12.9782      2.00000
     37     -12.6864      2.00000
     38     -12.3941      2.00000
     39     -12.1015      2.00000
     40     -11.8086      2.00000
     41     -11.5156      2.00000
     42     -11.2225      2.00000
     43     -11.1402      2.00000
     44     -10.9821      2.00000
     45     -10.9298      2.00000
     46     -10.8622      2.00000
     47     -10.6362      2.00000
     48     -10.4923      2.00000
     49     -10.4442      2.00000
     50     -10.3520      2.00000
     51     -10.3421      2.00000
     52     -10.3003      2.00000
     53     -10.1818      2.00000
     54     -10.0436      2.00000
     55     -10.0388      2.00000
     56      -9.8643      2.00000
     57      -9.8548      2.00000
     58      -9.6938      2.00000
     59      -9.6811      2.00000
     60      -9.5798      2.00000
     61      -9.5615      2.00000
     62      -9.4009      2.00000
     63      -9.3895      2.00000
     64      -9.2825      2.00000
     65      -9.2679      2.00000
     66      -9.0952      2.00000
     67      -8.9912      2.00000
     68      -8.9757      2.00000
     69      -8.8032      2.00000
     70      -8.6997      2.00000
     71      -8.6844      2.00000
     72      -8.5118      2.00000
     73      -8.4085      2.00000
     74      -8.3931      2.00000
     75      -8.2206      2.00000
     76      -8.1172      2.00000
     77      -8.1019      2.00000
     78      -7.9294      2.00000
     79      -7.8258      2.00000
     80      -7.8105      2.00000
     81      -7.6380      2.00000
     82      -7.5342      2.00000
     83      -7.5188      2.00000
     84      -7.3463      2.00000
     85      -7.2422      2.00000
     86      -7.2267      2.00000
     87      -7.0543      2.00000
     88      -6.9499      2.00000
     89      -6.9343      2.00000
     90      -6.7619      2.00000
     91      -6.6573      2.00000
     92      -6.6416      2.00000
     93      -6.4693      2.00000
     94      -6.3644      2.00000
     95      -6.3486      2.00000
     96      -6.1764      2.00000
     97      -6.0712      2.00000
     98      -6.0553      2.00000
     99      -5.8834      2.00000
    100      -5.7771      2.00000
    101      -5.7603      2.00000
    102      -5.5903      2.00000
    103      -5.4826      2.00000
    104      -5.4630      2.00000
    105      -5.2969      2.00000
    106      -5.1873      2.00000
    107      -5.1345      2.00000
    108      -4.9995      2.00000
    109      -4.8935      2.00000
    110      -4.8065      2.00000
    111      -4.6926      2.00000
    112      -4.6011      2.00000
    113      -4.3786      2.00000
    114      -4.2995      2.00000
    115      -4.2597      2.00000
    116      -3.9889      2.00000
    117      -3.9465      2.00000
    118      -3.6297      2.00000
    119      -3.5568      2.01675
    120      -3.5166      1.99802
    121      -3.3712     -0.03031
    122      -2.7569      0.00000
    123      -2.5389      0.00000
    124      -2.3846      0.00000
    125      -2.3112      0.00000
    126      -1.9219      0.00000
    127      -1.8510      0.00000
    128      -1.6365      0.00000
    129      -1.5090      0.00000
    130      -1.4172      0.00000
    131      -1.2968      0.00000
    132      -1.1751      0.00000
    133      -1.1259      0.00000
    134      -1.0331      0.00000
    135      -0.9920      0.00000
    136      -0.8571      0.00000
    137      -0.7064      0.00000
    138      -0.5542      0.00000
    139      -0.4543      0.00000
    140      -0.4152      0.00000
    141      -0.2584      0.00000
    142      -0.1237      0.00000
    143       0.0345      0.00000
    144       0.1675      0.00000
    145       0.3088      0.00000
    146       0.3264      0.00000
    147       0.4589      0.00000
    148       0.6181      0.00000
    149       0.6626      0.00000
    150       0.7505      0.00000
    151       0.9099      0.00000
    152       1.0425      0.00000
    153       1.2020      0.00000
    154       1.2235      0.00000
    155       1.3348      0.00000
    156       1.4027      0.00000
    157       1.4943      0.00000
    158       1.5004      0.00000
    159       1.6274      0.00000
    160       1.6408      0.00000

 k-point     6 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -24.5106      2.00000
      2     -24.4606      2.00000
      3     -23.9645      2.00000
      4     -23.6971      2.00000
      5     -23.3964      2.00000
      6     -23.1057      2.00000
      7     -22.8139      2.00000
      8     -22.5228      2.00000
      9     -22.2319      2.00000
     10     -21.9408      2.00000
     11     -21.6496      2.00000
     12     -21.3580      2.00000
     13     -21.0660      2.00000
     14     -20.7736      2.00000
     15     -20.4808      2.00000
     16     -20.1878      2.00000
     17     -19.8946      2.00000
     18     -19.6016      2.00000
     19     -19.3089      2.00000
     20     -19.0157      2.00000
     21     -18.7258      2.00000
     22     -18.4232      2.00000
     23     -18.1245      2.00000
     24     -18.0027      2.00000
     25     -16.2557      2.00000
     26     -16.1583      2.00000
     27     -15.5485      2.00000
     28     -15.3144      2.00000
     29     -14.9814      2.00000
     30     -14.6979      2.00000
     31     -14.4025      2.00000
     32     -14.1119      2.00000
     33     -13.8206      2.00000
     34     -13.5296      2.00000
     35     -13.2384      2.00000
     36     -12.9469      2.00000
     37     -12.6551      2.00000
     38     -12.3628      2.00000
     39     -12.0702      2.00000
     40     -11.7773      2.00000
     41     -11.4843      2.00000
     42     -11.1912      2.00000
     43     -11.1405      2.00000
     44     -11.0391      2.00000
     45     -10.8984      2.00000
     46     -10.8820      2.00000
     47     -10.6698      2.00000
     48     -10.6049      2.00000
     49     -10.4551      2.00000
     50     -10.4115      2.00000
     51     -10.3724      2.00000
     52     -10.3108      2.00000
     53     -10.2023      2.00000
     54     -10.0928      2.00000
     55     -10.0124      2.00000
     56      -9.9917      2.00000
     57      -9.8637      2.00000
     58      -9.7500      2.00000
     59      -9.6816      2.00000
     60      -9.6492      2.00000
     61      -9.5804      2.00000
     62      -9.4488      2.00000
     63      -9.3863      2.00000
     64      -9.3724      2.00000
     65      -9.2837      2.00000
     66      -9.1550      2.00000
     67      -9.0937      2.00000
     68      -8.9932      2.00000
     69      -8.8631      2.00000
     70      -8.8020      2.00000
     71      -8.7017      2.00000
     72      -8.5717      2.00000
     73      -8.5108      2.00000
     74      -8.4105      2.00000
     75      -8.2805      2.00000
     76      -8.2198      2.00000
     77      -8.1190      2.00000
     78      -7.9894      2.00000
     79      -7.9286      2.00000
     80      -7.8273      2.00000
     81      -7.6980      2.00000
     82      -7.6373      2.00000
     83      -7.5352      2.00000
     84      -7.4064      2.00000
     85      -7.3457      2.00000
     86      -7.2428      2.00000
     87      -7.1144      2.00000
     88      -7.0537      2.00000
     89      -6.9501      2.00000
     90      -6.8220      2.00000
     91      -6.7612      2.00000
     92      -6.6572      2.00000
     93      -6.5293      2.00000
     94      -6.4685      2.00000
     95      -6.3642      2.00000
     96      -6.2364      2.00000
     97      -6.1755      2.00000
     98      -6.0708      2.00000
     99      -5.9434      2.00000
    100      -5.8823      2.00000
    101      -5.7755      2.00000
    102      -5.6502      2.00000
    103      -5.5890      2.00000
    104      -5.4780      2.00000
    105      -5.3566      2.00000
    106      -5.2945      2.00000
    107      -5.1528      2.00000
    108      -5.0595      2.00000
    109      -4.9999      2.00000
    110      -4.8209      2.00000
    111      -4.7536      2.00000
    112      -4.7014      2.00000
    113      -4.4445      2.00000
    114      -4.3959      2.00000
    115      -4.3216      2.00000
    116      -4.0667      2.00000
    117      -3.9882      2.00000
    118      -3.6271      2.00000
    119      -3.5986      2.00000
    120      -3.5792      2.01159
    121      -3.4662      0.20686
    122      -2.9212      0.00000
    123      -2.6556      0.00000
    124      -2.5094      0.00000
    125      -2.1818      0.00000
    126      -2.1091      0.00000
    127      -1.8490      0.00000
    128      -1.6978      0.00000
    129      -1.5931      0.00000
    130      -1.5225      0.00000
    131      -1.3318      0.00000
    132      -1.2458      0.00000
    133      -1.0175      0.00000
    134      -0.9493      0.00000
    135      -0.7118      0.00000
    136      -0.6574      0.00000
    137      -0.5920      0.00000
    138      -0.4156      0.00000
    139      -0.3642      0.00000
    140      -0.3588      0.00000
    141      -0.1229      0.00000
    142      -0.0743      0.00000
    143      -0.0715      0.00000
    144       0.1690      0.00000
    145       0.2189      0.00000
    146       0.3353      0.00000
    147       0.4609      0.00000
    148       0.5107      0.00000
    149       0.7154      0.00000
    150       0.7525      0.00000
    151       0.8028      0.00000
    152       0.9405      0.00000
    153       1.0445      0.00000
    154       1.0952      0.00000
    155       1.3367      0.00000
    156       1.3879      0.00000
    157       1.4531      0.00000
    158       1.5445      0.00000
    159       1.6292      0.00000
    160       1.6807      0.00000

 k-point     7 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -24.5347      2.00000
      2     -24.4788      2.00000
      3     -23.9857      2.00000
      4     -23.7179      2.00000
      5     -23.4174      2.00000
      6     -23.1266      2.00000
      7     -22.8348      2.00000
      8     -22.5437      2.00000
      9     -22.2528      2.00000
     10     -21.9617      2.00000
     11     -21.6705      2.00000
     12     -21.3789      2.00000
     13     -21.0869      2.00000
     14     -20.7945      2.00000
     15     -20.5017      2.00000
     16     -20.2087      2.00000
     17     -19.9156      2.00000
     18     -19.6225      2.00000
     19     -19.3298      2.00000
     20     -19.0367      2.00000
     21     -18.7466      2.00000
     22     -18.4441      2.00000
     23     -18.1451      2.00000
     24     -18.0195      2.00000
     25     -16.3091      2.00000
     26     -16.2201      2.00000
     27     -15.6136      2.00000
     28     -15.3794      2.00000
     29     -15.0465      2.00000
     30     -14.7630      2.00000
     31     -14.4676      2.00000
     32     -14.1770      2.00000
     33     -13.8856      2.00000
     34     -13.5946      2.00000
     35     -13.3034      2.00000
     36     -13.0119      2.00000
     37     -12.7201      2.00000
     38     -12.4278      2.00000
     39     -12.1352      2.00000
     40     -11.8423      2.00000
     41     -11.5493      2.00000
     42     -11.2562      2.00000
     43     -11.2285      2.00000
     44     -11.0789      2.00000
     45     -10.9635      2.00000
     46     -10.6699      2.00000
     47     -10.6022      2.00000
     48     -10.5129      2.00000
     49     -10.3757      2.00000
     50     -10.3656      2.00000
     51     -10.2806      2.00000
     52     -10.2629      2.00000
     53     -10.2267      2.00000
     54     -10.0772      2.00000
     55      -9.9474      2.00000
     56      -9.8593      2.00000
     57      -9.7746      2.00000
     58      -9.7135      2.00000
     59      -9.6566      2.00000
     60      -9.5541      2.00000
     61      -9.4982      2.00000
     62      -9.4342      2.00000
     63      -9.3634      2.00000
     64      -9.2571      2.00000
     65      -9.1996      2.00000
     66      -9.0723      2.00000
     67      -8.9645      2.00000
     68      -8.9084      2.00000
     69      -8.7810      2.00000
     70      -8.6727      2.00000
     71      -8.6167      2.00000
     72      -8.4897      2.00000
     73      -8.3815      2.00000
     74      -8.3256      2.00000
     75      -8.1983      2.00000
     76      -8.0905      2.00000
     77      -8.0346      2.00000
     78      -7.9065      2.00000
     79      -7.7994      2.00000
     80      -7.7435      2.00000
     81      -7.6143      2.00000
     82      -7.5082      2.00000
     83      -7.4523      2.00000
     84      -7.3218      2.00000
     85      -7.2166      2.00000
     86      -7.1607      2.00000
     87      -7.0291      2.00000
     88      -6.9246      2.00000
     89      -6.8687      2.00000
     90      -6.7361      2.00000
     91      -6.6323      2.00000
     92      -6.5763      2.00000
     93      -6.4431      2.00000
     94      -6.3395      2.00000
     95      -6.2835      2.00000
     96      -6.1496      2.00000
     97      -6.0465      2.00000
     98      -5.9905      2.00000
     99      -5.8540      2.00000
    100      -5.7534      2.00000
    101      -5.6974      2.00000
    102      -5.5551      2.00000
    103      -5.4602      2.00000
    104      -5.4043      2.00000
    105      -5.2277      2.00000
    106      -5.1660      2.00000
    107      -5.1116      2.00000
    108      -4.8972      2.00000
    109      -4.8663      2.00000
    110      -4.8185      2.00000
    111      -4.5842      2.00000
    112      -4.5271      2.00000
    113      -4.4266      2.00000
    114      -4.2771      2.00000
    115      -4.2223      2.00000
    116      -3.9152      2.00000
    117      -3.8726      2.00000
    118      -3.6930      2.00000
    119      -3.6379      2.00466
    120      -3.5535      2.32753
    121      -3.4895      0.00000
    122      -2.7466      0.00000
    123      -2.3030      0.00000
    124      -2.1722      0.00000
    125      -2.0992      0.00000
    126      -2.0526      0.00000
    127      -1.8621      0.00000
    128      -1.5265      0.00000
    129      -1.4949      0.00000
    130      -1.2342      0.00000
    131      -1.2258      0.00000
    132      -1.0821      0.00000
    133      -0.9409      0.00000
    134      -0.9109      0.00000
    135      -0.8929      0.00000
    136      -0.6877      0.00000
    137      -0.6327      0.00000
    138      -0.6225      0.00000
    139      -0.3418      0.00000
    140      -0.3285      0.00000
    141      -0.3177      0.00000
    142      -0.0484      0.00000
    143      -0.0375      0.00000
    144       0.0188      0.00000
    145       0.2433      0.00000
    146       0.2537      0.00000
    147       0.3500      0.00000
    148       0.5346      0.00000
    149       0.5448      0.00000
    150       0.5589      0.00000
    151       0.6803      0.00000
    152       0.8269      0.00000
    153       0.8361      0.00000
    154       0.8486      0.00000
    155       1.1193      0.00000
    156       1.1277      0.00000
    157       1.2307      0.00000
    158       1.4118      0.00000
    159       1.4197      0.00000
    160       1.4652      0.00000

 k-point     8 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -24.5227      2.00000
      2     -24.4725      2.00000
      3     -23.9765      2.00000
      4     -23.7091      2.00000
      5     -23.4084      2.00000
      6     -23.1176      2.00000
      7     -22.8259      2.00000
      8     -22.5348      2.00000
      9     -22.2438      2.00000
     10     -21.9528      2.00000
     11     -21.6616      2.00000
     12     -21.3700      2.00000
     13     -21.0780      2.00000
     14     -20.7855      2.00000
     15     -20.4928      2.00000
     16     -20.1997      2.00000
     17     -19.9066      2.00000
     18     -19.6135      2.00000
     19     -19.3209      2.00000
     20     -19.0277      2.00000
     21     -18.7377      2.00000
     22     -18.4352      2.00000
     23     -18.1361      2.00000
     24     -18.0129      2.00000
     25     -16.2857      2.00000
     26     -16.1913      2.00000
     27     -15.5829      2.00000
     28     -15.3488      2.00000
     29     -15.0158      2.00000
     30     -14.7323      2.00000
     31     -14.4369      2.00000
     32     -14.1463      2.00000
     33     -13.8550      2.00000
     34     -13.5639      2.00000
     35     -13.2727      2.00000
     36     -12.9813      2.00000
     37     -12.6894      2.00000
     38     -12.3972      2.00000
     39     -12.1045      2.00000
     40     -11.8117      2.00000
     41     -11.5186      2.00000
     42     -11.2255      2.00000
     43     -11.1863      2.00000
     44     -11.0731      2.00000
     45     -10.9328      2.00000
     46     -10.7735      2.00000
     47     -10.6392      2.00000
     48     -10.5826      2.00000
     49     -10.4907      2.00000
     50     -10.3451      2.00000
     51     -10.3385      2.00000
     52     -10.2850      2.00000
     53     -10.2434      2.00000
     54     -10.0466      2.00000
     55      -9.9914      2.00000
     56      -9.9288      2.00000
     57      -9.8786      2.00000
     58      -9.6831      2.00000
     59      -9.6508      2.00000
     60      -9.6322      2.00000
     61      -9.5842      2.00000
     62      -9.4052      2.00000
     63      -9.3520      2.00000
     64      -9.3390      2.00000
     65      -9.2841      2.00000
     66      -9.0581      2.00000
     67      -9.0474      2.00000
     68      -8.9926      2.00000
     69      -8.7664      2.00000
     70      -8.7561      2.00000
     71      -8.7007      2.00000
     72      -8.4751      2.00000
     73      -8.4648      2.00000
     74      -8.4095      2.00000
     75      -8.1839      2.00000
     76      -8.1734      2.00000
     77      -8.1184      2.00000
     78      -7.8927      2.00000
     79      -7.8817      2.00000
     80      -7.8273      2.00000
     81      -7.6013      2.00000
     82      -7.5897      2.00000
     83      -7.5359      2.00000
     84      -7.3096      2.00000
     85      -7.2974      2.00000
     86      -7.2442      2.00000
     87      -7.0176      2.00000
     88      -7.0048      2.00000
     89      -6.9521      2.00000
     90      -6.7252      2.00000
     91      -6.7120      2.00000
     92      -6.6597      2.00000
     93      -6.4325      2.00000
     94      -6.4190      2.00000
     95      -6.3669      2.00000
     96      -6.1396      2.00000
     97      -6.1256      2.00000
     98      -6.0738      2.00000
     99      -5.8465      2.00000
    100      -5.8306      2.00000
    101      -5.7804      2.00000
    102      -5.5530      2.00000
    103      -5.5332      2.00000
    104      -5.4866      2.00000
    105      -5.2593      2.00000
    106      -5.2172      2.00000
    107      -5.1832      2.00000
    108      -4.9609      2.00000
    109      -4.9143      2.00000
    110      -4.8593      2.00000
    111      -4.6576      2.00000
    112      -4.6125      2.00000
    113      -4.4277      2.00000
    114      -4.3054      2.00000
    115      -4.2835      2.00000
    116      -3.9833      2.00000
    117      -3.9152      2.00000
    118      -3.6352      2.00000
    119      -3.5514      2.00083
    120      -3.5012      1.58968
    121      -3.4776      0.00000
    122      -2.7533      0.00000
    123      -2.5314      0.00000
    124      -2.3973      0.00000
    125      -2.0729      0.00000
    126      -1.9559      0.00000
    127      -1.7926      0.00000
    128      -1.6748      0.00000
    129      -1.5810      0.00000
    130      -1.3528      0.00000
    131      -1.2513      0.00000
    132      -1.0628      0.00000
    133      -0.9228      0.00000
    134      -0.8035      0.00000
    135      -0.7603      0.00000
    136      -0.6429      0.00000
    137      -0.6071      0.00000
    138      -0.4705      0.00000
    139      -0.3831      0.00000
    140      -0.3237      0.00000
    141      -0.1795      0.00000
    142      -0.0559      0.00000
    143      -0.0268      0.00000
    144       0.1120      0.00000
    145       0.2613      0.00000
    146       0.3668      0.00000
    147       0.4034      0.00000
    148       0.5530      0.00000
    149       0.6928      0.00000
    150       0.6958      0.00000
    151       0.8445      0.00000
    152       0.8873      0.00000
    153       0.9873      0.00000
    154       1.1167      0.00000
    155       1.1366      0.00000
    156       1.2098      0.00000
    157       1.2798      0.00000
    158       1.4288      0.00000
    159       1.5725      0.00000
    160       1.6352      0.00000

 k-point     9 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -24.5024      2.00000
      2     -24.4632      2.00000
      3     -23.9614      2.00000
      4     -23.6946      2.00000
      5     -23.3938      2.00000
      6     -23.1031      2.00000
      7     -22.8113      2.00000
      8     -22.5202      2.00000
      9     -22.2293      2.00000
     10     -21.9382      2.00000
     11     -21.6470      2.00000
     12     -21.3554      2.00000
     13     -21.0634      2.00000
     14     -20.7710      2.00000
     15     -20.4782      2.00000
     16     -20.1852      2.00000
     17     -19.8920      2.00000
     18     -19.5990      2.00000
     19     -19.3063      2.00000
     20     -19.0131      2.00000
     21     -18.7232      2.00000
     22     -18.4206      2.00000
     23     -18.1214      2.00000
     24     -18.0024      2.00000
     25     -16.2470      2.00000
     26     -16.1434      2.00000
     27     -15.5315      2.00000
     28     -15.2976      2.00000
     29     -14.9644      2.00000
     30     -14.6810      2.00000
     31     -14.3856      2.00000
     32     -14.0949      2.00000
     33     -13.8036      2.00000
     34     -13.5126      2.00000
     35     -13.2214      2.00000
     36     -12.9299      2.00000
     37     -12.6381      2.00000
     38     -12.3458      2.00000
     39     -12.0532      2.00000
     40     -11.7603      2.00000
     41     -11.4673      2.00000
     42     -11.1742      2.00000
     43     -11.1328      2.00000
     44     -11.0971      2.00000
     45     -10.9769      2.00000
     46     -10.8815      2.00000
     47     -10.8577      2.00000
     48     -10.5879      2.00000
     49     -10.5373      2.00000
     50     -10.4713      2.00000
     51     -10.3615      2.00000
     52     -10.2938      2.00000
     53     -10.2051      2.00000
     54     -10.1643      2.00000
     55     -10.0684      2.00000
     56      -9.9955      2.00000
     57      -9.8717      2.00000
     58      -9.8285      2.00000
     59      -9.7264      2.00000
     60      -9.6321      2.00000
     61      -9.5650      2.00000
     62      -9.5219      2.00000
     63      -9.4279      2.00000
     64      -9.3568      2.00000
     65      -9.2701      2.00000
     66      -9.2256      2.00000
     67      -9.1330      2.00000
     68      -8.9783      2.00000
     69      -8.9332      2.00000
     70      -8.8414      2.00000
     71      -8.6869      2.00000
     72      -8.6417      2.00000
     73      -8.5500      2.00000
     74      -8.3956      2.00000
     75      -8.3504      2.00000
     76      -8.2588      2.00000
     77      -8.1042      2.00000
     78      -8.0590      2.00000
     79      -7.9675      2.00000
     80      -7.8126      2.00000
     81      -7.7675      2.00000
     82      -7.6760      2.00000
     83      -7.5206      2.00000
     84      -7.4758      2.00000
     85      -7.3843      2.00000
     86      -7.2284      2.00000
     87      -7.1837      2.00000
     88      -7.0921      2.00000
     89      -6.9358      2.00000
     90      -6.8913      2.00000
     91      -6.7997      2.00000
     92      -6.6431      2.00000
     93      -6.5986      2.00000
     94      -6.5070      2.00000
     95      -6.3502      2.00000
     96      -6.3058      2.00000
     97      -6.2141      2.00000
     98      -6.0569      2.00000
     99      -6.0128      2.00000
    100      -5.9208      2.00000
    101      -5.7626      2.00000
    102      -5.7196      2.00000
    103      -5.6265      2.00000
    104      -5.4666      2.00000
    105      -5.4253      2.00000
    106      -5.3311      2.00000
    107      -5.1556      2.00000
    108      -5.1213      2.00000
    109      -5.0173      2.00000
    110      -4.8398      2.00000
    111      -4.7987      2.00000
    112      -4.7042      2.00000
    113      -4.4918      2.00000
    114      -4.4376      2.00000
    115      -4.2002      2.00000
    116      -4.0807      2.00000
    117      -3.9946      2.00000
    118      -3.6048      2.00000
    119      -3.5647      2.00000
    120      -3.5446      2.08517
    121      -3.2319      0.00000
    122      -3.0590      0.00000
    123      -2.6671      0.00000
    124      -2.5712      0.00000
    125      -2.1808      0.00000
    126      -2.0561      0.00000
    127      -1.8272      0.00000
    128      -1.6884      0.00000
    129      -1.4601      0.00000
    130      -1.3592      0.00000
    131      -1.1323      0.00000
    132      -1.0743      0.00000
    133      -1.0479      0.00000
    134      -0.8689      0.00000
    135      -0.7976      0.00000
    136      -0.7415      0.00000
    137      -0.4996      0.00000
    138      -0.4423      0.00000
    139      -0.2056      0.00000
    140      -0.1477      0.00000
    141       0.0870      0.00000
    142       0.1453      0.00000
    143       0.2060      0.00000
    144       0.3791      0.00000
    145       0.4373      0.00000
    146       0.5820      0.00000
    147       0.6710      0.00000
    148       0.7293      0.00000
    149       0.8670      0.00000
    150       0.9631      0.00000
    151       1.0108      0.00000
    152       1.0217      0.00000
    153       1.2554      0.00000
    154       1.3139      0.00000
    155       1.4879      0.00000
    156       1.5480      0.00000
    157       1.5964      0.00000
    158       1.6064      0.00000
    159       1.8407      0.00000
    160       1.8709      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  13.898  -0.000  -0.003  -0.000   0.000   0.014   0.000
 13.898  18.488  -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   8.856
  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 -19.553  -0.000
  0.000   0.000  -0.000   0.000   8.856   0.000  -0.000 -19.468
 total augmentation occupancy for first ion, spin component:           1
  8.659  -3.902   0.000  -1.186   0.000   0.000  -0.220   0.000
 -3.902   1.874   0.000   0.724   0.000   0.000   0.133   0.000
  0.000   0.000   1.227   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   1.232   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      2.2189: real time      2.2339
    FORLOC:  cpu time      0.2424: real time      0.2435
    FORNL :  cpu time     13.6713: real time     13.7786
    STRESS:  cpu time     57.3383: real time     57.8248
    FORCOR:  cpu time      0.7433: real time      0.7475
    FORHAR:  cpu time      0.3792: real time      0.3816
    MIXING:  cpu time      0.0469: real time      0.0472
    OFIELD:  cpu time      0.0002: real time      0.0002

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -4.76904

 E6    (eV) :    -3.5692
 E8    (eV) :    -1.1999
 % E8        : 25.16
    FORVDW:  cpu time      0.6160: real time      0.6196

  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
  Hartree383224.47538383334.80627************    -0.00000    -0.00000    -0.00000
  E(xc)    -939.57381  -939.05958  -904.26165    -0.00000    -0.00000     0.00000
  Local  ************************757840.35997     0.00000     0.00000     0.00000
  n-local  -332.88019  -333.47765  -462.33959    -0.46016    -0.00000    -0.00000
  augment    13.84595    13.95075    12.77556    -0.00000    -0.00000     0.00000
  Kinetic  4198.04283  4199.70234  3471.74485     4.01399     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      -0.49114    -0.41468     5.66156     0.00000     0.00000     0.00000
  in kB      -0.45778    -0.38652     5.27711     0.00000     0.00000     0.00000
  external pressure =        1.48 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
 -----------------------------------------------------------------------------------------------
   0.214E-14 -.481E-13 -.201E+04   0.470E-14 -.174E-14 0.201E+04   0.951E-27 -.371E-26 -.323E+01   0.331E-13 0.516E-13 -.133E+00
   0.189E-14 -.545E-13 -.140E+04   0.940E-14 -.253E-14 0.141E+04   0.280E-26 -.193E-26 -.640E+01   -.479E-14 0.358E-13 -.120E+00
   0.443E-13 -.252E-13 -.156E+04   0.428E-14 -.515E-15 0.157E+04   -.109E-26 -.192E-26 -.632E+01   0.172E-13 0.101E-13 -.125E+00
   -.244E-14 -.116E-13 -.879E+02   0.269E-14 0.489E-15 0.944E+02   -.219E-26 -.169E-26 -.639E+01   -.305E-14 -.348E-13 -.118E+00
   0.338E-13 -.145E-12 0.404E+03   0.813E-14 0.493E-15 -.398E+03   -.793E-26 0.326E-26 -.639E+01   0.272E-13 -.708E-13 -.123E+00
   -.575E-14 0.213E-12 0.569E+03   0.152E-14 -.237E-14 -.562E+03   -.450E-27 0.531E-26 -.639E+01   0.464E-13 0.410E-13 -.123E+00
   0.474E-13 0.142E-12 -.252E+03   -.424E-14 0.779E-15 0.259E+03   -.848E-27 -.240E-26 -.639E+01   -.566E-13 -.616E-13 -.116E+00
   0.478E-13 0.150E-12 0.733E+03   0.493E-14 -.281E-14 -.726E+03   0.531E-28 -.746E-28 -.639E+01   0.271E-13 -.804E-13 -.122E+00
   0.998E-15 -.677E-13 0.897E+03   0.507E-14 0.830E-15 -.890E+03   -.714E-27 -.379E-28 -.639E+01   -.189E-13 -.532E-13 -.121E+00
   0.376E-14 0.594E-13 -.416E+03   0.805E-14 -.144E-14 0.423E+03   -.838E-27 0.183E-27 -.639E+01   -.532E-13 -.144E-13 -.114E+00
   -.233E-14 -.514E-13 0.240E+03   0.991E-15 -.274E-14 -.234E+03   0.997E-27 -.346E-28 -.639E+01   0.353E-13 0.122E-13 -.122E+00
   0.538E-13 0.408E-12 0.106E+04   0.161E-14 -.279E-14 -.105E+04   -.134E-26 -.905E-26 -.639E+01   0.248E-15 0.282E-13 -.120E+00
   0.428E-13 -.265E-12 -.580E+03   0.195E-14 -.397E-15 0.587E+03   -.837E-27 -.215E-26 -.639E+01   0.304E-13 0.379E-13 -.113E+00
   -.645E-14 -.186E-12 -.173E+04   -.390E-14 -.114E-14 0.174E+04   0.643E-27 0.384E-26 -.639E+01   -.149E-13 -.222E-13 -.130E+00
   0.443E-13 0.261E-12 0.170E+04   0.224E-14 -.623E-15 -.169E+04   0.742E-27 0.594E-27 -.576E+01   -.469E-13 0.131E-13 -.181E+00
   0.405E-13 0.163E-12 -.908E+03   0.938E-14 -.154E-14 0.915E+03   0.355E-27 -.698E-27 -.639E+01   -.203E-13 -.381E-14 -.113E+00
   -.167E-14 -.218E-13 -.744E+03   -.177E-14 -.146E-15 0.751E+03   -.112E-26 0.653E-27 -.639E+01   0.368E-13 -.153E-12 -.113E+00
   -.408E-14 0.116E-12 -.107E+04   0.251E-14 -.126E-14 0.108E+04   0.950E-27 0.419E-26 -.639E+01   0.359E-13 0.802E-13 -.115E+00
   -.515E-15 0.161E-12 0.156E+04   -.236E-14 0.186E-16 -.155E+04   -.147E-26 0.663E-27 -.621E+01   0.297E-13 0.917E-14 -.101E+00
   0.316E-14 -.152E-12 0.122E+04   0.193E-14 -.325E-14 -.122E+04   0.166E-27 -.265E-28 -.640E+01   0.305E-13 -.235E-13 -.120E+00
   0.366E-13 0.381E-12 0.762E+02   0.883E-14 -.222E-14 -.697E+02   -.694E-27 0.114E-26 -.639E+01   0.158E-13 0.590E-13 -.120E+00
   0.323E-13 -.775E-13 0.139E+04   0.480E-14 -.192E-14 -.138E+04   -.140E-28 -.480E-27 -.638E+01   0.578E-15 -.582E-13 -.121E+00
   0.498E-13 0.234E-12 -.124E+04   -.368E-14 -.110E-14 0.124E+04   0.265E-26 0.122E-26 -.639E+01   0.206E-13 0.192E-13 -.117E+00
   0.383E-13 -.455E-12 -.190E+04   0.576E-14 -.192E-14 0.191E+04   0.540E-26 -.788E-27 -.467E+01   -.235E-13 -.250E-15 -.141E+00
   0.232E-14 0.687E-13 -.833E+02   -.103E-14 0.272E-15 0.892E+02   -.238E-28 -.279E-28 -.602E+01   -.413E-14 -.272E-14 -.287E-01
   0.181E-15 0.299E-14 -.288E+03   0.302E-14 0.154E-15 0.294E+03   0.159E-27 0.621E-33 -.602E+01   0.132E-14 0.161E-13 -.289E-01
   0.671E-14 -.926E-13 -.165E+03   -.112E-14 -.167E-15 0.171E+03   0.231E-28 -.570E-27 -.602E+01   -.773E-15 0.183E-13 -.281E-01
   0.500E-14 -.208E-12 -.129E+01   -.879E-15 0.833E-16 0.720E+01   0.125E-28 0.677E-28 -.602E+01   0.477E-14 0.546E-14 -.297E-01
   -.441E-15 0.299E-13 -.206E+03   -.982E-15 0.229E-15 0.212E+03   0.475E-28 0.404E-29 -.602E+01   0.314E-14 -.230E-13 -.281E-01
   -.912E-15 0.134E-13 -.124E+03   -.140E-14 -.103E-15 0.130E+03   0.125E-27 0.691E-28 -.602E+01   -.108E-13 -.590E-14 -.283E-01
   0.322E-14 0.448E-13 -.329E+03   -.140E-14 0.349E-15 0.335E+03   0.305E-29 -.503E-30 -.602E+01   0.586E-14 0.776E-14 -.296E-01
   -.746E-15 -.149E-14 -.423E+02   0.263E-14 0.605E-16 0.482E+02   -.319E-28 0.246E-28 -.602E+01   0.286E-14 0.126E-14 -.292E-01
   -.157E-15 0.359E-13 0.122E+03   -.866E-15 -.138E-15 -.116E+03   -.493E-28 0.297E-27 -.602E+01   0.480E-14 0.122E-13 -.308E-01
   0.275E-14 0.523E-13 0.808E+02   -.121E-14 0.359E-16 -.749E+02   -.696E-27 -.457E-28 -.602E+01   -.148E-14 -.124E-13 -.306E-01
   0.609E-16 -.120E-13 -.509E+03   0.432E-16 0.225E-15 0.514E+03   -.118E-26 0.571E-27 -.588E+01   0.554E-14 0.456E-14 -.142E-01
   0.255E-14 -.209E-13 0.408E+03   0.290E-14 0.246E-16 -.402E+03   0.572E-31 -.460E-27 -.604E+01   -.615E-14 -.140E-15 -.762E-01
   0.752E-14 -.657E-13 -.247E+03   -.139E-14 -.226E-15 0.253E+03   0.906E-29 0.284E-27 -.602E+01   -.635E-14 -.849E-14 -.284E-01
   -.175E-14 0.000E+00 -.371E+03   -.131E-14 0.384E-15 0.376E+03   -.455E-29 0.557E-27 -.602E+01   -.469E-14 0.709E-14 -.302E-01
   0.618E-14 0.478E-13 -.412E+03   0.279E-14 0.164E-16 0.417E+03   -.186E-27 -.116E-27 -.602E+01   0.194E-15 0.644E-14 -.324E-01
   0.718E-14 -.575E-13 0.163E+03   0.557E-15 0.296E-15 -.157E+03   -.814E-28 -.554E-27 -.602E+01   0.147E-14 -.178E-13 -.307E-01
   -.585E-15 0.575E-13 0.204E+03   -.113E-14 0.665E-16 -.198E+03   -.426E-28 0.218E-27 -.602E+01   -.342E-14 0.199E-14 -.305E-01
   0.368E-14 -.598E-14 -.502E+03   -.141E-14 0.688E-15 0.508E+03   0.180E-27 0.219E-28 -.592E+01   -.457E-14 -.577E-14 -.335E-01
   -.728E-15 -.105E-13 0.397E+02   -.134E-14 0.126E-15 -.338E+02   0.353E-28 0.579E-30 -.602E+01   0.158E-14 -.107E-13 -.302E-01
   0.803E-14 -.792E-13 0.245E+03   -.864E-15 -.191E-15 -.239E+03   0.400E-28 -.210E-27 -.602E+01   0.309E-14 0.732E-14 -.301E-01
   -.201E-15 -.172E-13 0.286E+03   0.550E-15 0.452E-15 -.280E+03   0.288E-28 0.147E-27 -.602E+01   0.235E-14 -.105E-13 -.298E-01
   0.117E-14 0.116E-13 0.327E+03   -.121E-14 0.419E-15 -.321E+03   0.339E-28 -.120E-28 -.602E+01   -.421E-14 -.923E-14 -.292E-01
   -.107E-14 0.762E-13 0.368E+03   0.385E-17 0.223E-15 -.362E+03   0.390E-28 0.734E-28 -.601E+01   0.846E-14 0.555E-14 -.334E-01
   -.179E-14 0.538E-13 -.452E+03   -.146E-14 0.326E-15 0.458E+03   0.343E-27 -.279E-30 -.602E+01   0.238E-14 -.369E-15 -.326E-01
   0.606E-13 0.959E-13 -.154E+04   -.370E-14 0.340E-14 0.150E+04   -.521E-26 -.801E-27 0.379E+02   0.296E-13 0.247E-13 -.152E+00
   0.482E-15 0.129E-13 -.133E+04   -.880E-15 0.136E-15 0.129E+04   0.229E-26 -.936E-26 0.378E+02   -.277E-13 0.636E-13 -.148E+00
   0.612E-13 -.384E-12 -.113E+04   0.137E-14 -.262E-14 0.109E+04   0.140E-26 -.812E-26 0.378E+02   -.571E-13 -.582E-14 -.144E+00
   -.397E-14 0.273E-12 -.174E+04   0.168E-14 -.201E-14 0.170E+04   -.126E-25 -.840E-26 0.378E+02   -.709E-13 0.284E-15 -.157E+00
   0.801E-13 0.241E-12 -.715E+03   -.403E-14 0.392E-14 0.678E+03   -.359E-27 0.437E-26 0.378E+02   -.746E-13 0.129E-12 -.141E+00
   0.662E-13 0.132E-12 0.515E+03   -.461E-15 0.210E-14 -.553E+03   0.873E-27 0.471E-26 0.378E+02   -.641E-13 0.956E-13 -.151E+00
   0.832E-13 0.519E-12 -.305E+03   -.404E-14 0.233E-14 0.268E+03   -.377E-26 -.855E-26 0.378E+02   0.537E-13 0.678E-13 -.142E+00
   -.322E-14 -.121E-12 0.237E+04   -.135E-14 -.377E-15 -.241E+04   -.255E-27 -.212E-27 0.391E+02   -.965E-14 -.204E-13 -.560E-01
   0.851E-13 -.718E-12 0.249E+04   -.339E-15 -.514E-15 -.253E+04   0.597E-27 -.299E-26 0.426E+02   -.485E-13 0.193E-13 0.507E+00
   0.265E-14 -.239E-12 0.195E+04   -.447E-14 0.271E-14 -.199E+04   0.303E-26 -.347E-26 0.378E+02   0.345E-13 0.339E-13 -.154E+00
   0.581E-13 0.502E-12 0.216E+04   0.569E-14 -.109E-14 -.219E+04   -.158E-26 0.444E-26 0.379E+02   0.288E-13 -.700E-13 -.193E+00
   0.537E-15 0.224E-13 0.154E+04   -.314E-14 0.563E-14 -.158E+04   0.129E-26 0.225E-27 0.378E+02   -.400E-13 -.801E-13 -.151E+00
   0.976E-13 0.263E-12 0.175E+04   0.325E-14 0.534E-15 -.178E+04   -.174E-27 0.480E-27 0.378E+02   -.427E-13 0.235E-13 -.149E+00
   -.415E-14 -.274E-12 0.113E+04   -.124E-14 0.143E-14 -.117E+04   0.115E-26 -.212E-27 0.378E+02   0.799E-13 0.107E-12 -.153E+00
   0.816E-13 -.696E-13 0.134E+04   0.340E-15 0.847E-15 -.137E+04   -.309E-26 0.371E-26 0.378E+02   0.573E-13 -.201E-13 -.152E+00
   0.442E-14 0.831E-13 0.720E+03   -.926E-15 0.427E-14 -.758E+03   -.177E-26 0.353E-28 0.378E+02   0.467E-13 0.128E-12 -.153E+00
   0.728E-13 -.395E-12 0.926E+03   -.890E-15 0.448E-15 -.963E+03   0.297E-26 0.281E-26 0.378E+02   0.413E-13 -.456E-13 -.154E+00
   0.110E-14 0.235E-13 0.310E+03   -.135E-14 -.965E-15 -.348E+03   0.557E-27 0.365E-27 0.378E+02   -.510E-13 -.930E-13 -.149E+00
   0.611E-14 0.261E-12 -.213E+04   -.132E-14 0.485E-14 0.210E+04   -.241E-26 0.283E-25 0.373E+02   0.404E-13 0.104E-12 -.175E+00
   -.259E-15 -.579E-14 -.100E+03   -.154E-14 0.188E-14 0.625E+02   0.174E-26 0.241E-26 0.378E+02   -.559E-13 0.148E-13 -.144E+00
   0.786E-13 -.120E-12 0.105E+03   0.470E-14 -.136E-14 -.143E+03   0.288E-27 0.393E-26 0.378E+02   -.105E-12 -.103E-12 -.146E+00
   0.288E-15 0.157E-12 -.510E+03   0.881E-14 -.578E-15 0.473E+03   0.102E-25 -.492E-28 0.378E+02   0.861E-14 -.104E-12 -.141E+00
   0.591E-16 0.138E-12 -.921E+03   0.270E-14 0.433E-16 0.883E+03   -.237E-26 0.444E-26 0.378E+02   0.466E-15 0.921E-13 -.142E+00
   0.618E-13 0.491E-13 -.195E+04   0.469E-14 -.270E-15 0.191E+04   -.135E-26 -.150E-25 0.383E+02   -.767E-13 0.355E-13 -.173E+00
 -----------------------------------------------------------------------------------------------
   0.144E-11 0.110E-11 -.616E+03   0.699E-13 -.153E-14 0.136E-11   -.136E-25 -.495E-27 0.622E+03   -.157E-12 0.206E-12 -.661E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000     70.95468        -0.000000      0.000000      2.374971
      0.00000      0.00000     62.46223         0.000000     -0.000000      0.064164
      2.00932      2.37830     64.58534        -0.000000      0.000000      0.081584
      0.00000      0.00000     45.47734         0.000000     -0.000000      0.064699
      2.00932      2.37830     39.10800         0.000000      0.000000      0.064981
      0.00000      0.00000     36.98489         0.000000     -0.000000      0.064756
      2.00932      2.37830     47.60045         0.000000      0.000000      0.064208
      2.00932      2.37830     34.86178        -0.000000      0.000000      0.064641
      0.00000      0.00000     32.73867        -0.000000      0.000000      0.064831
      0.00000      0.00000     49.72356        -0.000000     -0.000000      0.064463
      0.00000      0.00000     41.23112         0.000000     -0.000000      0.064491
      2.00932      2.37830     30.61556        -0.000000     -0.000000      0.065159
      2.00932      2.37830     51.84667        -0.000000      0.000000      0.064406
      0.00000      0.00000     66.70845        -0.000000     -0.000000      0.146863
      2.00932      2.37830     22.12311         0.000000      0.000000      2.197788
      2.00932      2.37830     56.09290        -0.000000     -0.000000      0.064550
      0.00000      0.00000     53.96978         0.000000      0.000000      0.064087
      0.00000      0.00000     58.21601        -0.000000     -0.000000      0.064349
      0.00000      0.00000     24.24622        -0.000000     -0.000000      0.515609
      0.00000      0.00000     28.49245        -0.000000     -0.000000      0.061436
      2.00932      2.37830     43.35423        -0.000000     -0.000000      0.064671
      2.00932      2.37830     26.36933         0.000000      0.000000      0.069342
      2.00932      2.37830     60.33912         0.000000     -0.000000      0.064927
      2.00932      2.37830     68.83156        -0.000000      0.000000      0.373623
      2.00932      2.37830     48.69287         0.000000     -0.000000     -0.140593
      0.00000      0.00000     59.30843         0.000000      0.000000     -0.140438
      2.00932      2.37830     52.93909         0.000000     -0.000000     -0.140345
      2.00932      2.37830     44.44665        -0.000000      0.000000     -0.140882
      0.00000      0.00000     55.06221         0.000000      0.000000     -0.140382
      0.00000      0.00000     50.81598        -0.000000     -0.000000     -0.140367
      2.00932      2.37830     61.43154        -0.000000     -0.000000     -0.142479
      0.00000      0.00000     46.56976         0.000000      0.000000     -0.140717
      0.00000      0.00000     38.07731        -0.000000     -0.000000     -0.141265
      2.00932      2.37830     40.20042         0.000000     -0.000000     -0.141183
      0.00000      0.00000     72.04710         0.000000      0.000000     -0.630633
      2.00932      2.37830     23.21553         0.000000      0.000000     -0.117170
      2.00932      2.37830     57.18532         0.000000      0.000000     -0.140467
      0.00000      0.00000     63.55465        -0.000000     -0.000000     -0.135602
      2.00932      2.37830     65.67776        -0.000000      0.000000     -0.181903
      2.00932      2.37830     35.95420         0.000000      0.000000     -0.141284
      0.00000      0.00000     33.83109         0.000000     -0.000000     -0.141119
      2.00932      2.37830     69.92399         0.000000      0.000000     -0.372499
      0.00000      0.00000     42.32354         0.000000      0.000000     -0.141107
      2.00932      2.37830     31.70798         0.000000     -0.000000     -0.141149
      0.00000      0.00000     29.58487         0.000000      0.000000     -0.140272
      2.00932      2.37830     27.46176         0.000000      0.000000     -0.143468
      0.00000      0.00000     25.33864         0.000000      0.000000     -0.121570
      0.00000      0.00000     67.80087         0.000000     -0.000000     -0.093374
      2.00932      2.37830     63.42542        -0.000000     -0.000000      0.079479
      0.00000      0.00000     61.30231         0.000000     -0.000000      0.074089
      2.00932      2.37830     59.17920        -0.000000     -0.000000      0.076084
      0.00000      0.00000     65.54853         0.000000      0.000000     -0.007224
      2.00932      2.37830     54.93297         0.000000     -0.000000      0.075628
      2.00932      2.37830     42.19430         0.000000     -0.000000      0.076201
      2.00932      2.37830     50.68675        -0.000000      0.000000      0.076211
      0.00000      0.00000     23.08630         0.000000      0.000000     -0.458638
      2.00932      2.37830     20.96319        -0.000000     -0.000000     -2.182068
      0.00000      0.00000     27.33252         0.000000      0.000000      0.077557
      2.00932      2.37830     25.20941        -0.000000      0.000000      0.080483
      0.00000      0.00000     31.57875        -0.000000     -0.000000      0.076149
      2.00932      2.37830     29.45563         0.000000     -0.000000      0.076930
      0.00000      0.00000     35.82497         0.000000      0.000000      0.076274
      2.00932      2.37830     33.70186         0.000000     -0.000000      0.076711
      0.00000      0.00000     40.07119        -0.000000      0.000000      0.076727
      2.00932      2.37830     37.94808         0.000000     -0.000000      0.076557
      0.00000      0.00000     44.31742        -0.000000      0.000000      0.076496
      0.00000      0.00000     69.79475         0.000000     -0.000000     -1.720577
      0.00000      0.00000     48.56364         0.000000      0.000000      0.075856
      2.00932      2.37830     46.44053         0.000000     -0.000000      0.076423
      0.00000      0.00000     52.80986        -0.000000      0.000000      0.076043
      0.00000      0.00000     57.05608         0.000000      0.000000      0.076091
      2.00932      2.37830     67.67164        -0.000000     -0.000000      0.108190
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.001654


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -481.00848895 eV

  energy  without entropy=     -481.00848895  energy(sigma->0) =     -481.00848895
 


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


    POTLOK:  cpu time      0.6224: real time      0.6266


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


 writing wavefunctions
     LOOP+:  cpu time   1745.1309: real time   1759.5723
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     Tetrahedron method does not include variations of the Fermi             |
|     occupations, so forces and stress will be inaccurate. We suggest        |
|     using a different smearing scheme ISMEAR = 1 or 2 for metals in         |
|     relaxations.                                                            |
|                                                                             |
 -----------------------------------------------------------------------------

    4ORBIT:  cpu time      0.0000: real time      0.0000
 BZINTS: Fermi energy:   -3.503193;  240.000000 electrons
         Band energy:-0.268986E+04;  BLOECHL correction:   -0.010012

 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):     1795.932
                            User time (sec):     1743.018
                          System time (sec):       52.913
                         Elapsed time (sec):     1811.265
  
                   Maximum memory used (kb):      887612.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       565875
                          Major page faults:          124
                 Voluntary context switches:         1447
