 vasp.6.3.0 20Jan22 (build Apr 09 2022 21:51:27) complex                        
  
 executed on             LinuxIFC date 2023.01.29  00:37:34
 running on  256 total cores
 distrk:  each k-point on  256 cores,    1 groups
 distr:  one band on NCORE=  16 cores,   16 groups


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


 INCAR:
   SYSTEM = qvasp
   PREC = Normal
   ENCUT = 450 eV
   NELMIN = 5
   LREAL = F
   EDIFF = 1E-5
   SIGMA = 0.2
   NPAR = 16
   ISPIN = 1
   NELM = 100
   ICHARG = 2
   NSW = 0
   IBRION = -1
   NBANDS = 960
   AMIX = 0.1
   BMIX = 0.0001
   ISMEAR = 0
   LCHARG = T
   LWAVE = F

 POTCAR:    PAW_PBE Sb 06Sep2000                  
 POTCAR:    PAW_PBE S 06Sep2000                   
 POTCAR:    PAW_PBE Sb 06Sep2000                  
   VRHFIN =Sb: s2p3                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =   149.9515 eV,   11.0211 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Sb 06Sep2000                                                                    
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    2.200    partial core radius                                                         
   POMASS =  121.750; ZVAL   =    5.000    mass and valenz                                          
   RCORE  =    2.300    outmost cutoff radius                                                       
   RWIGS  =    2.980; RWIGS  =    1.577    wigner-seitz radius (au A)                               
   ENMAX  =  172.069; ENMIN  =  129.052 eV                                                          
   ICORE  =        3    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  380.513                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    2.346    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    2.360    radius for radial grids                                                     
   RDEPT  =    2.192    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
   13 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50    -30298.2797   2.0000                                                             
     2  0  0.50     -4610.2252   2.0000                                                             
     2  1  1.50     -4138.3407   6.0000                                                             
     3  0  0.50      -903.8815   2.0000                                                             
     3  1  1.50      -750.1337   6.0000                                                             
     3  2  2.50      -515.7092  10.0000                                                             
     4  0  0.50      -148.8034   2.0000                                                             
     4  1  1.50      -101.7581   6.0000                                                             
     4  2  2.50       -33.5048  10.0000                                                             
     5  0  0.50       -12.8298   2.0000                                                             
     5  1  0.50        -4.8276   3.0000                                                             
     5  2  1.50        -4.0817   0.0000                                                             
     4  3  2.50        -4.0817   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -12.8297861     23  2.300                                                                 
     0     13.6058260     23  2.300                                                                 
     1     -4.8275512     23  2.300                                                                 
     1     -0.7245443     23  2.300                                                                 
     2     -4.0817478     23  2.300                                                                 
     3     -1.3605826     23  2.300                                                                 
  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
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           5
   number of lm-projection operators is LMMAX =          13
 
 POTCAR:    PAW_PBE S 06Sep2000                   
   VRHFIN =S : s2p4                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =   276.8230 eV,   20.3459 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE S 06Sep2000                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.500    partial core radius                                                         
   POMASS =   32.066; ZVAL   =    6.000    mass and valenz                                          
   RCORE  =    1.900    outmost cutoff radius                                                       
   RWIGS  =    2.200; RWIGS  =    1.164    wigner-seitz radius (au A)                               
   ENMAX  =  258.689; ENMIN  =  194.016 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  335.092                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.942    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.954    radius for radial grids                                                     
   RDEPT  =    1.744    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    6 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -2405.8406   2.0000                                                             
     2  0  0.50      -211.7007   2.0000                                                             
     2  1  1.50      -156.4958   6.0000                                                             
     3  0  0.50       -17.2562   2.0000                                                             
     3  1  0.50        -7.0085   4.0000                                                             
     3  2  1.50        -6.8029   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -17.2561641     23  1.900                                                                 
     0    -15.8743224     23  1.900                                                                 
     1     -7.0085400     23  1.900                                                                 
     1     -2.7779785     23  1.900                                                                 
     2     -6.8029130     23  1.900                                                                 
  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 Sb 06Sep2000                  :
 energy of atom  1       EATOM= -149.9515
 kinetic energy error for atom=    0.0006 (will be added to EATOM!!)
  PAW_PBE S 06Sep2000                   :
 energy of atom  2       EATOM= -276.8230
 kinetic energy error for atom=    0.0033 (will be added to EATOM!!)
 
 
 POSCAR: Layer\(9)
  positions in direct lattice
  velocities in cartesian coordinates
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

 VTST: version 4.2, (08/11/21)

 CHAIN: initializing optimizer
 
 OPT: Using VASP Dynamics algorithm
 CHAIN: Read ICHAIN            0
 
 POSCAR: Layer\(9)
  positions in direct lattice
  velocities in cartesian coordinates
 


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


 ion  position               nearest neighbor table
   1  0.572  0.001  0.596-  50 2.49 120 2.71  66 2.71  56 2.86 110 3.14
   2  0.816  0.126  0.583-  64 2.59  82 2.59  53 2.67  77 2.73  59 2.73
   3  0.175  0.137  0.326-  65 2.53  83 2.63  60 2.99
   4  0.528  0.128  0.456-  56 2.44  68 2.70  50 2.76  81 2.81  63 2.97  16 3.78
   5  0.904  0.001  0.706-  61 2.59 115 2.59  59 2.67 107 2.73  53 2.73
   6  0.286  0.005  0.523-  54 2.49  62 2.49 116 2.53  18 3.57
   7  0.435  0.126  0.621-  66 2.40  49 2.62  67 2.62  68 3.10  50 3.20
   8  0.724  0.001  0.708- 105 2.48  51 2.48  64 2.71  53 3.03 107 3.03
   9  0.101  0.992  0.488- 108 2.46 106 2.50  57 2.68  54 3.25  52 3.27  45 3.59  47 3.74
  10  0.671  0.988  0.426- 109 2.46  63 2.51 110 2.58  56 3.23  40 3.74  46 3.76
  11  0.996  0.126  0.581-  75 2.48  57 2.48  61 2.71  52 2.76  59 3.03  77 3.03
  12  0.382  0.159  0.344-  78 2.50  76 2.56  60 3.19
  13  0.572  0.251  0.596-  68 2.50  66 2.71  84 2.71  56 2.87  74 2.88
  14  0.816  0.376  0.583-  82 2.59 100 2.59  71 2.67  95 2.73  77 2.73
  15  0.194  0.395  0.348-  72 2.40  96 2.57 101 2.62  27 3.68
  16  0.537  0.374  0.448-  74 2.46  81 2.61  99 2.66  68 2.92  86 2.94  28 3.75   4 3.78
  17  0.904  0.251  0.706-  79 2.59  61 2.59  77 2.67  53 2.73  71 2.73
  18  0.281  0.227  0.474-  78 2.53  62 2.54  54 2.58  72 2.99  80 3.28   6 3.57
  19  0.435  0.376  0.621-  84 2.40  67 2.62  85 2.62  68 3.12  86 3.17
  20  0.724  0.251  0.708-  51 2.48  69 2.48  82 2.71  71 3.03  53 3.03
  21  0.075  0.241  0.458-  52 2.42  70 2.50  83 2.78  75 3.20  72 3.25
  22  0.680  0.241  0.406-  73 2.48  81 2.48  55 2.51
  23  0.996  0.376  0.581-  93 2.48  75 2.48  79 2.71  70 2.99  77 3.03  95 3.03
  24  0.370  0.407  0.360-  80 2.49  94 2.56  76 2.59  96 2.93  78 3.01  36 3.75
  25  0.572  0.501  0.596-  86 2.47  84 2.71 102 2.71  74 2.94  92 2.98
  26  0.816  0.626  0.583- 100 2.59 118 2.59  89 2.67 113 2.73  95 2.73
  27  0.171  0.632  0.353-  90 2.51 101 2.56 119 2.57  96 2.97 114 3.05  15 3.68  39 3.71
  28  0.533  0.619  0.451-  92 2.49  99 2.72  86 2.72 104 2.85 117 2.91  94 3.23  16 3.75
  29  0.904  0.501  0.706-  97 2.59  79 2.59  95 2.67  71 2.73  89 2.73
  30  0.276  0.504  0.477-  96 2.54  98 2.54  80 2.59  90 2.93  72 3.16
  31  0.435  0.626  0.621- 102 2.40  85 2.62 103 2.62  86 3.12 104 3.26
  32  0.724  0.501  0.708-  69 2.48  87 2.48 100 2.71  89 3.03  71 3.03
  33  0.091  0.495  0.471-  88 2.48  70 2.59 101 2.69  93 2.99  90 2.99  72 3.25
  34  0.680  0.503  0.426-  99 2.49  91 2.52  73 2.67  92 3.04  74 3.20  46 3.68
  35  0.996  0.626  0.581- 111 2.48  93 2.48  97 2.71  88 2.94  95 3.03 113 3.03
  36  0.394  0.633  0.301-  94 2.46 112 2.52  24 3.75
  37  0.572  0.751  0.596- 104 2.45 102 2.71 120 2.71  92 3.01 110 3.27
  38  0.816  0.876  0.583- 118 2.59  64 2.59 107 2.67  59 2.73 113 2.73
  39  0.199  0.870  0.347- 119 2.58 114 2.63  65 2.81  27 3.71  42 3.77
  40  0.533  0.875  0.437- 110 2.52  63 2.65 117 2.69 104 2.90  50 2.99  10 3.74
  41  0.904  0.751  0.706- 115 2.59  97 2.59 113 2.67  89 2.73 107 2.73
  42  0.274  0.757  0.470-  98 2.47 116 2.56 114 2.62  90 2.94  39 3.77
  43  0.435  0.876  0.621- 120 2.40 103 2.62  49 2.62  50 3.13 104 3.20
  44  0.724  0.751  0.708-  87 2.48 105 2.48 118 2.71 107 3.03  89 3.03
  45  0.098  0.758  0.477- 106 2.61 119 2.70 108 2.71  88 2.83  90 2.89 111 2.89   9 3.59
  46  0.680  0.743  0.422-  91 2.50 109 2.54 117 2.56  92 3.06 110 3.09  34 3.68  10 3.76
  47  0.996  0.876  0.581-  57 2.48 111 2.48 115 2.71 106 2.89 113 3.03  59 3.03   9 3.74
  48  0.363  0.876  0.340- 112 2.48  58 2.60 114 2.90 116 3.11
  49  0.410  0.001  0.694-   7 2.62  43 2.62
  50  0.491  0.997  0.528-   1 2.49   4 2.76  40 2.99  43 3.13   7 3.20
  51  0.660  0.126  0.692-  20 2.48   8 2.48
  52  0.001  0.132  0.461-  21 2.42  11 2.76   9 3.27
  53  0.822  0.126  0.699-   2 2.67  17 2.73   5 2.73   8 3.03  20 3.03
  54  0.219  0.090  0.462-   6 2.49  18 2.58   9 3.25
  55  0.695  0.155  0.315-  22 2.51
  56  0.614  0.126  0.514-   4 2.44   1 2.86  13 2.87  10 3.23
  57  0.060  0.001  0.597-  47 2.48  11 2.48   9 2.68
  58  0.448  0.965  0.301-  48 2.60
  59  0.897  0.001  0.590-   5 2.67  38 2.73   2 2.73  11 3.03  47 3.03
  60  0.281  0.040  0.298-   3 2.99  12 3.19
  61  0.976  0.126  0.697-   5 2.59  17 2.59  11 2.71
  62  0.358  0.115  0.494-   6 2.49  18 2.54
  63  0.579  0.001  0.374-  10 2.51  40 2.65   4 2.97
  64  0.743  0.001  0.592-   2 2.59  38 2.59   8 2.71
  65  0.121  0.996  0.313-   3 2.53  39 2.81
  66  0.526  0.126  0.665-   7 2.40  13 2.71   1 2.71
  67  0.410  0.251  0.694-  19 2.62   7 2.62
  68  0.489  0.250  0.530-  13 2.50   4 2.70  16 2.92   7 3.10  19 3.12
  69  0.660  0.376  0.692-  32 2.48  20 2.48
  70  0.016  0.376  0.453-  21 2.50  33 2.59  23 2.99
  71  0.822  0.376  0.699-  14 2.67  29 2.73  17 2.73  20 3.03  32 3.03
  72  0.190  0.353  0.448-  15 2.40  18 2.99  30 3.16  21 3.25  33 3.25
  73  0.718  0.375  0.358-  22 2.48  34 2.67
  74  0.618  0.373  0.514-  16 2.46  13 2.88  25 2.94  34 3.20
  75  0.060  0.251  0.597-  11 2.48  23 2.48  21 3.20
  76  0.448  0.291  0.346-  12 2.56  24 2.59
  77  0.897  0.251  0.590-  17 2.67   2 2.73  14 2.73  23 3.03  11 3.03
  78  0.297  0.248  0.366-  12 2.50  18 2.53  24 3.01
  79  0.976  0.376  0.697-  17 2.59  29 2.59  23 2.71
  80  0.362  0.400  0.468-  24 2.49  30 2.59  18 3.28
  81  0.579  0.252  0.382-  22 2.48  16 2.61   4 2.81
  82  0.743  0.251  0.592-  14 2.59   2 2.59  20 2.71
  83  0.084  0.231  0.338-   3 2.63  21 2.78
  84  0.526  0.376  0.665-  19 2.40  25 2.71  13 2.71
  85  0.410  0.501  0.694-  31 2.62  19 2.62
  86  0.491  0.504  0.529-  25 2.47  28 2.72  16 2.94  31 3.12  19 3.17
  87  0.660  0.626  0.692-  44 2.48  32 2.48
  88  0.024  0.617  0.457-  33 2.48  45 2.83  35 2.94
  89  0.822  0.626  0.699-  26 2.67  41 2.73  29 2.73  32 3.03  44 3.03
  90  0.184  0.627  0.461-  27 2.51  45 2.89  30 2.93  42 2.94  33 2.99
  91  0.711  0.622  0.357-  46 2.50  34 2.52
  92  0.621  0.625  0.510-  28 2.49  25 2.98  37 3.01  34 3.04  46 3.06
  93  0.060  0.501  0.597-  23 2.48  35 2.48  33 2.99
  94  0.444  0.529  0.364-  36 2.46  24 2.56  28 3.23
  95  0.897  0.501  0.590-  29 2.67  14 2.73  26 2.73  35 3.03  23 3.03
  96  0.268  0.513  0.367-  30 2.54  15 2.57  24 2.93  27 2.97
  97  0.976  0.626  0.697-  29 2.59  41 2.59  35 2.71
  98  0.340  0.636  0.485-  42 2.47  30 2.54
  99  0.584  0.498  0.383-  34 2.49  16 2.66  28 2.72
 100  0.743  0.501  0.592-  26 2.59  14 2.59  32 2.71
 101  0.107  0.497  0.355-  27 2.56  15 2.62  33 2.69
 102  0.526  0.626  0.665-  31 2.40  37 2.71  25 2.71
 103  0.410  0.751  0.694-  43 2.62  31 2.62
 104  0.495  0.754  0.526-  37 2.45  28 2.85  40 2.90  43 3.20  31 3.26
 105  0.660  0.876  0.692-   8 2.48  44 2.48
 106  0.027  0.884  0.459-   9 2.50  45 2.61  47 2.89
 107  0.822  0.876  0.699-  38 2.67   5 2.73  41 2.73  44 3.03   8 3.03
 108  0.170  0.882  0.516-   9 2.46  45 2.71
 109  0.722  0.875  0.372-  10 2.46  46 2.54
 110  0.621  0.883  0.497-  40 2.52  10 2.58  46 3.09   1 3.14  37 3.27
 111  0.060  0.751  0.597-  35 2.48  47 2.48  45 2.89
 112  0.425  0.753  0.369-  48 2.48  36 2.52
 113  0.897  0.751  0.590-  41 2.67  26 2.73  38 2.73  47 3.03  35 3.03
 114  0.275  0.746  0.357-  42 2.62  39 2.63  48 2.90  27 3.05
 115  0.976  0.876  0.697-  41 2.59   5 2.59  47 2.71
 116  0.342  0.886  0.473-   6 2.53  42 2.56  48 3.11
 117  0.583  0.749  0.374-  46 2.56  40 2.69  28 2.91
 118  0.743  0.751  0.592-  38 2.59  26 2.59  44 2.71
 119  0.112  0.772  0.361-  27 2.57  39 2.58  45 2.70
 120  0.526  0.876  0.665-  43 2.40   1 2.71  37 2.71
 
  Warning from LATTYP: Monoclinic adjustment (A1->A3, A2->A1, A3->A2)!
  LATTYP: Found a simple monoclinic cell.
 ALAT       =    15.3045399365
 B/A-ratio  =     1.5028220447
 C/A-ratio  =     1.5577481661
 COS(beta)  =    -0.0016742814
  
  Lattice vectors:
  
 A1 = (  -0.0256241060,  15.3045184855,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000,  23.0000000000)
 A3 = (  23.8406190185,   0.0000000000,   0.0000000000)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


Analysis of constrained symmetry for selective dynamics:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


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


The constrained configuration has the point symmetry C_1 .


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


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

                                     Primitive cell                                     

  volume of cell :    8391.9915

  direct lattice vectors                    reciprocal lattice vectors
    23.840619019  0.000000000  0.000000000     0.041945220  0.000070228  0.000000000
    -0.025624106 15.304518486  0.000000000     0.000000000  0.065340180  0.000000000
     0.000000000  0.000000000 23.000000000     0.000000000  0.000000000  0.043478261

  length of vectors
    23.840619019 15.304539937 23.000000000     0.041945278  0.065340180  0.043478261

  position of ions in fractional coordinates (direct lattice)
     0.572040021  0.000970000  0.596360028
     0.815940022  0.125970006  0.582830012
     0.175451448  0.136819292  0.325913736
     0.528036180  0.128386109  0.455574873
     0.903630018  0.000970000  0.706260026
     0.285858348  0.005288607  0.522794167
     0.434599996  0.125970006  0.620809972
     0.723930001  0.000970000  0.708119988
     0.100650328  0.992242383  0.488042329
     0.671416965  0.988397911  0.426206403
     0.995649993  0.125970006  0.580969989
     0.382110041  0.158842614  0.344160382
     0.572040021  0.250970006  0.596360028
     0.815940022  0.375970006  0.582830012
     0.194288294  0.394560394  0.347646002
     0.536709821  0.374445912  0.447576686
     0.903630018  0.250970006  0.706260026
     0.281471217  0.226589330  0.474092020
     0.434599996  0.375970006  0.620809972
     0.723930001  0.250970006  0.708119988
     0.074555801  0.240574840  0.458377241
     0.680274382  0.241398452  0.406177068
     0.995649993  0.375970006  0.580969989
     0.370010849  0.407392790  0.359788872
     0.572040021  0.500970006  0.596360028
     0.815940022  0.625970006  0.582830012
     0.170574548  0.631882260  0.352701514
     0.533120826  0.619396004  0.450873948
     0.903630018  0.500970006  0.706260026
     0.276496283  0.503778946  0.476886177
     0.434599996  0.625970006  0.620809972
     0.723930001  0.500970006  0.708119988
     0.090970476  0.495438390  0.470739173
     0.679876673  0.503137118  0.425800368
     0.995649993  0.625970006  0.580969989
     0.393985948  0.632784683  0.301112765
     0.572040021  0.750970006  0.596360028
     0.815940022  0.875970006  0.582830012
     0.199384333  0.869924942  0.346693671
     0.532640558  0.874616809  0.436825100
     0.903630018  0.750970006  0.706260026
     0.273607845  0.756958735  0.470109217
     0.434599996  0.875970006  0.620809972
     0.723930001  0.750970006  0.708119988
     0.098027835  0.757931179  0.477339796
     0.679751781  0.743332271  0.422298517
     0.995649993  0.875970006  0.580969989
     0.362686699  0.876220557  0.339666107
     0.410349995  0.000970000  0.694289982
     0.490911534  0.997207621  0.528278564
     0.659539998  0.125970006  0.692489982
     0.000750200  0.132290826  0.461016674
     0.822189987  0.125970006  0.698670030
     0.218945881  0.090457136  0.461806507
     0.695030774  0.154934338  0.314703496
     0.613545274  0.125588193  0.514229259
     0.060029984  0.000970000  0.596610010
     0.448227658  0.964938121  0.301142821
     0.897390008  0.000970000  0.590420008
     0.280951881  0.040432694  0.298372797
     0.976329982  0.125970006  0.696969986
     0.358145608  0.115038249  0.493854408
     0.579082390  0.000786372  0.374081454
     0.743239999  0.000970000  0.592130005
     0.120694975  0.996402844  0.312740502
     0.525900006  0.125970006  0.664619982
     0.410349995  0.250970006  0.694289982
     0.488827196  0.250028663  0.530132836
     0.659539998  0.375970006  0.692489982
     0.016142075  0.375641039  0.452525438
     0.822189987  0.375970006  0.698670030
     0.189651512  0.353343648  0.448146005
     0.717871638  0.374556782  0.358166142
     0.618024121  0.373038281  0.513651326
     0.060029984  0.250970006  0.596610010
     0.447642029  0.291476592  0.345629862
     0.897390008  0.250970006  0.590420008
     0.296673614  0.247674661  0.365961136
     0.976329982  0.375970006  0.696969986
     0.361929379  0.400093752  0.467811782
     0.578905582  0.251734289  0.382153360
     0.743239999  0.250970006  0.592130005
     0.083978811  0.231085910  0.338073694
     0.525900006  0.375970006  0.664619982
     0.410349995  0.500970006  0.694289982
     0.490894700  0.503894123  0.529334327
     0.659539998  0.625970006  0.692489982
     0.023708184  0.617255750  0.456519329
     0.822189987  0.625970006  0.698670030
     0.183504691  0.626724755  0.460818161
     0.710623003  0.621965367  0.356884810
     0.620542115  0.624588276  0.509994402
     0.060029984  0.500970006  0.596610010
     0.444120559  0.528875541  0.363809574
     0.897390008  0.500970006  0.590420008
     0.268063175  0.513452125  0.367088040
     0.976329982  0.625970006  0.696969986
     0.340488647  0.636201003  0.485204153
     0.584143553  0.498151535  0.382902806
     0.743239999  0.500970006  0.592130005
     0.106733406  0.497446009  0.355010450
     0.525900006  0.625970006  0.664619982
     0.410349995  0.750970006  0.694289982
     0.494750992  0.754498424  0.526149358
     0.659539998  0.875970006  0.692489982
     0.026645114  0.884194156  0.459477750
     0.822189987  0.875970006  0.698670030
     0.170466215  0.881837278  0.516151790
     0.722393412  0.875399093  0.371560801
     0.620782759  0.883326746  0.496888573
     0.060029984  0.750970006  0.596610010
     0.424543768  0.753477068  0.368840497
     0.897390008  0.750970006  0.590420008
     0.275407693  0.746327253  0.356544251
     0.976329982  0.875970006  0.696969986
     0.341785572  0.886216004  0.472873961
     0.582975273  0.749177081  0.374053073
     0.743239999  0.750970006  0.592130005
     0.112094156  0.772121698  0.361352800
     0.525900006  0.875970006  0.664619982

  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
                73          73
                74          74
                75          75
                76          76
                77          77
                78          78
                79          79
                80          80
                81          81
                82          82
                83          83
                84          84
                85          85
                86          86
                87          87
                88          88
                89          89
                90          90
                91          91
                92          92
                93          93
                94          94
                95          95
                96          96
                97          97
                98          98
                99          99
               100         100
               101         101
               102         102
               103         103
               104         104
               105         105
               106         106
               107         107
               108         108
               109         109
               110         110
               111         111
               112         112
               113         113
               114         114
               115         115
               116         116
               117         117
               118         118
               119         119
               120         120

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

 
 
 KPOINTS: Auto                                    

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    2    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.041945220  0.000070228  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.032670090  0.000000000     0.000000000  0.500000000  0.000000000
     0.000000000  0.000000000  0.043478261     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.041945278  0.032670090  0.043478261

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      2 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000  0.500000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000  0.032670  0.000000      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      2   k-points in BZ     NKDIM =      2   number of bands    NBANDS=    960
   number of dos      NEDOS =    301   number of ions     NIONS =    120
   non local maximal  LDIM  =      5   non local SUM 2l+1 LMDIM =     13
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   8198
   dimension x,y,z NGX =   126 NGY =   80 NGZ =  120
   dimension x,y,z NGXF=   252 NGYF=  160 NGZF=  240
   support grid    NGXF=   252 NGYF=  160 NGZF=  240
   ions per type =              48  72
   NGX,Y,Z   is equivalent  to a cutoff of   8.79,  8.69,  8.67 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  17.57, 17.38, 17.35 a.u.

 SYSTEM =  qvasp                                   
 POSCAR =  Layer\(9)                               

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = normal    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    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  =  450.0 eV  33.07 Ry    5.75 a.u.  41.24 26.47 39.78*2*pi/ulx,y,z
   ENINI  =  450.0     initial cutoff
   ENAUG  =  380.5 eV  augmentation charge cutoff
   NELM   =    100;   NELMIN=  5; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-04   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
 Ionic relaxation
   EDIFFG = 0.1E-03   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=  -0.130E-25a.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 = 121.75 32.07
  Ionic Valenz
   ZVAL   =   5.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00
   NELECT =     672.0000    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
   ISMEAR =     0;   SIGMA  =   0.20  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     =   0.10;   BMIX     =  0.00
     AMIX_MAG =   0.40;   BMIX_MAG =  0.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.26E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      69.93       471.93
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.705629  1.333445  6.774502  0.497912
  Thomas-Fermi vector in A             =   1.791191
 
 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    --    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



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


 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 =  0.1000 and BMIX =      0.0001
 Hartree-type preconditioning will be used
 using additional bands          624
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.20


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


  energy-cutoff  :      450.00
  volume of cell :     8391.99
      direct lattice vectors                 reciprocal lattice vectors
    23.840619019  0.000000000  0.000000000     0.041945220  0.000070228  0.000000000
    -0.025624106 15.304518486  0.000000000     0.000000000  0.065340180  0.000000000
     0.000000000  0.000000000 23.000000000     0.000000000  0.000000000  0.043478261

  length of vectors
    23.840619019 15.304539937 23.000000000     0.041945278  0.065340180  0.043478261


 
 k-points in units of 2pi/SCALE and weight: Auto                                    
   0.00000000  0.00000000  0.00000000       0.500
   0.00000000  0.03267009  0.00000000       0.500
 
 k-points in reciprocal lattice and weights: Auto                                    
   0.00000000  0.00000000  0.00000000       0.500
   0.00000000  0.50000000  0.00000000       0.500
 
 position of ions in fractional coordinates (direct lattice) 
   0.57204002  0.00097000  0.59636003
   0.81594002  0.12597001  0.58283001
   0.17545145  0.13681929  0.32591374
   0.52803618  0.12838611  0.45557487
   0.90363002  0.00097000  0.70626003
   0.28585835  0.00528861  0.52279417
   0.43460000  0.12597001  0.62080997
   0.72393000  0.00097000  0.70811999
   0.10065033  0.99224238  0.48804233
   0.67141697  0.98839791  0.42620640
   0.99564999  0.12597001  0.58096999
   0.38211004  0.15884261  0.34416038
   0.57204002  0.25097001  0.59636003
   0.81594002  0.37597001  0.58283001
   0.19428829  0.39456039  0.34764600
   0.53670982  0.37444591  0.44757669
   0.90363002  0.25097001  0.70626003
   0.28147122  0.22658933  0.47409202
   0.43460000  0.37597001  0.62080997
   0.72393000  0.25097001  0.70811999
   0.07455580  0.24057484  0.45837724
   0.68027438  0.24139845  0.40617707
   0.99564999  0.37597001  0.58096999
   0.37001085  0.40739279  0.35978887
   0.57204002  0.50097001  0.59636003
   0.81594002  0.62597001  0.58283001
   0.17057455  0.63188226  0.35270151
   0.53312083  0.61939600  0.45087395
   0.90363002  0.50097001  0.70626003
   0.27649628  0.50377895  0.47688618
   0.43460000  0.62597001  0.62080997
   0.72393000  0.50097001  0.70811999
   0.09097048  0.49543839  0.47073917
   0.67987667  0.50313712  0.42580037
   0.99564999  0.62597001  0.58096999
   0.39398595  0.63278468  0.30111277
   0.57204002  0.75097001  0.59636003
   0.81594002  0.87597001  0.58283001
   0.19938433  0.86992494  0.34669367
   0.53264056  0.87461681  0.43682510
   0.90363002  0.75097001  0.70626003
   0.27360785  0.75695874  0.47010922
   0.43460000  0.87597001  0.62080997
   0.72393000  0.75097001  0.70811999
   0.09802784  0.75793118  0.47733980
   0.67975178  0.74333227  0.42229852
   0.99564999  0.87597001  0.58096999
   0.36268670  0.87622056  0.33966611
   0.41034999  0.00097000  0.69428998
   0.49091153  0.99720762  0.52827856
   0.65954000  0.12597001  0.69248998
   0.00075020  0.13229083  0.46101667
   0.82218999  0.12597001  0.69867003
   0.21894588  0.09045714  0.46180651
   0.69503077  0.15493434  0.31470350
   0.61354527  0.12558819  0.51422926
   0.06002998  0.00097000  0.59661001
   0.44822766  0.96493812  0.30114282
   0.89739001  0.00097000  0.59042001
   0.28095188  0.04043269  0.29837280
   0.97632998  0.12597001  0.69696999
   0.35814561  0.11503825  0.49385441
   0.57908239  0.00078637  0.37408145
   0.74324000  0.00097000  0.59213001
   0.12069498  0.99640284  0.31274050
   0.52590001  0.12597001  0.66461998
   0.41034999  0.25097001  0.69428998
   0.48882720  0.25002866  0.53013284
   0.65954000  0.37597001  0.69248998
   0.01614208  0.37564104  0.45252544
   0.82218999  0.37597001  0.69867003
   0.18965151  0.35334365  0.44814601
   0.71787164  0.37455678  0.35816614
   0.61802412  0.37303828  0.51365133
   0.06002998  0.25097001  0.59661001
   0.44764203  0.29147659  0.34562986
   0.89739001  0.25097001  0.59042001
   0.29667361  0.24767466  0.36596114
   0.97632998  0.37597001  0.69696999
   0.36192938  0.40009375  0.46781178
   0.57890558  0.25173429  0.38215336
   0.74324000  0.25097001  0.59213001
   0.08397881  0.23108591  0.33807369
   0.52590001  0.37597001  0.66461998
   0.41034999  0.50097001  0.69428998
   0.49089470  0.50389412  0.52933433
   0.65954000  0.62597001  0.69248998
   0.02370818  0.61725575  0.45651933
   0.82218999  0.62597001  0.69867003
   0.18350469  0.62672475  0.46081816
   0.71062300  0.62196537  0.35688481
   0.62054212  0.62458828  0.50999440
   0.06002998  0.50097001  0.59661001
   0.44412056  0.52887554  0.36380957
   0.89739001  0.50097001  0.59042001
   0.26806317  0.51345212  0.36708804
   0.97632998  0.62597001  0.69696999
   0.34048865  0.63620100  0.48520415
   0.58414355  0.49815154  0.38290281
   0.74324000  0.50097001  0.59213001
   0.10673341  0.49744601  0.35501045
   0.52590001  0.62597001  0.66461998
   0.41034999  0.75097001  0.69428998
   0.49475099  0.75449842  0.52614936
   0.65954000  0.87597001  0.69248998
   0.02664511  0.88419416  0.45947775
   0.82218999  0.87597001  0.69867003
   0.17046621  0.88183728  0.51615179
   0.72239341  0.87539909  0.37156080
   0.62078276  0.88332675  0.49688857
   0.06002998  0.75097001  0.59661001
   0.42454377  0.75347707  0.36884050
   0.89739001  0.75097001  0.59042001
   0.27540769  0.74632725  0.35654425
   0.97632998  0.87597001  0.69696999
   0.34178557  0.88621600  0.47287396
   0.58297527  0.74917708  0.37405307
   0.74324000  0.75097001  0.59213001
   0.11209416  0.77212170  0.36135280
   0.52590001  0.87597001  0.66461998
 
 position of ions in cartesian coordinates  (Angst):
  13.63776335  0.01484538 13.71628064
  19.44928734  1.92791029 13.40509028
   4.17936526  2.09395338  7.49601593
  12.58541962  1.96488757 10.47822207
  21.54307414  0.01484538 16.24398060
   6.81490446  0.08093958 12.02426583
  10.35790506  1.92791029 14.27862936
  17.25891449  0.01484538 16.28675972
   2.37414079 15.18579189 11.22497358
  15.98166925 15.12695410  9.80274726
  23.73368429  1.92791029 13.36230975
   9.10566971  2.43100973  7.91568879
  13.63135732  3.84097510 13.71628064
  19.44288131  5.75403991 13.40509028
   4.62184294  6.03855684  7.99585805
  12.78589952  5.73071437 10.29426379
  21.53666811  3.84097510 16.24398060
   6.70464190  3.46784059 10.90411645
  10.35149903  5.75403991 14.27862936
  17.25250847  3.84097510 16.28675972
   1.77129194  3.68188208 10.54267655
  16.21197675  3.69448707  9.34207256
  23.72727826  5.75403991 13.36230975
   8.81084861  6.23495049  8.27514406
  13.62495130  7.66710472 13.71628064
  19.43647528  9.58016953 13.40509028
   4.05041139  9.67065372  8.11213483
  12.69405903  9.47955759 10.37010080
  21.53026208  7.66710472 16.24398060
   6.57893367  7.71009419 10.96838206
  10.34509301  9.58016953 14.27862936
  17.24610244  7.66710472 16.28675972
   2.15609730  7.58244599 10.82700098
  16.19578831  7.70027133  9.79340846
  23.72087224  9.58016953 13.36230975
   9.37665434  9.68446487  6.92559360
  13.61854527 11.49323434 13.71628064
  19.43006926 13.40629915 13.40509028
   4.73115488 13.31378235  7.97395444
  12.67606934 13.38558913 10.04697730
  21.52385606 11.49323434 16.24398060
   6.50358401 11.58488896 10.81251199
  10.33868698 13.40629915 14.27862936
  17.23969641 11.49323434 16.28675972
   2.31762296 11.59977174 10.97881531
  16.18665601 11.37634248  9.71286589
  23.71446621 13.40629915 13.36230975
   8.62422304 13.41013371  7.81232047
   9.78297304  0.01484538 15.96866959
  11.67808229 15.26178246 12.15040696
  15.72061395  1.92791029 15.92726959
   0.01449540  2.02464739 10.60338351
  19.59829037  1.92791029 16.06941069
   5.21748746  1.38440291 10.62154967
  16.56599384  2.37119544  7.23818041
  14.62408105  1.92206682 11.82727297
   1.43112712  0.01484538 13.72203023
  10.66129916 14.76791330  6.92628489
  21.39430844  0.01484538 13.57966018
   6.69703070  0.61880291  6.86257432
  23.27308327  1.92791029 16.03030968
   8.53546524  1.76060500 11.35865139
  13.80566249  0.01203504  8.60387345
  17.71927680  0.01484538 13.61899012
   2.85191099 15.24946574  7.19303154
  12.53455382  1.92791029 15.28625959
   9.77656701  3.84097510 15.96866959
  11.64753618  3.82656830 12.19305523
  15.71420792  5.75403991 15.92726959
   0.37521160  5.74900522 10.40808507
  19.59188435  5.75403991 16.06941069
   4.51235533  5.40775440 10.30735813
  17.10490655  5.73241119  8.23782126
  14.72451884  5.70917126 11.81398049
   1.42472110  3.84097510 13.72203023
  10.66459425  4.46090889  7.94948683
  21.38790241  3.84097510 13.57966018
   7.06653617  3.79054143  8.41710613
  23.26667724  5.75403991 16.03030968
   8.61836839  6.12324222 10.75967098
  13.79501695  3.85267207  8.78952729
  17.71287077  3.84097510 13.61899012
   1.99618547  3.53665859  7.77569495
  12.52814779  5.75403991 15.28625959
   9.77016099  7.66710472 15.96866959
  11.69032169  7.71185692 12.17468953
  15.70780190  9.58016953 15.92726959
   0.54940116  9.44680204 10.49994458
  19.58547832  9.58016953 16.06941069
   4.35880617  9.59172060 10.59881769
  16.92575498  9.51888046  8.20835062
  14.77810363  9.55902281 11.72987125
   1.41831507  7.66710472 13.72203023
  10.57455709  8.09418549  8.36762021
  21.38149638  7.66710472 13.57966018
   6.37763526  7.85813753  8.44302492
  23.26027122  9.58016953 16.03030968
   8.10115804  9.73675001 11.15969552
  13.91357920  7.62396938  8.80676453
  17.70646475  7.66710472 13.61899012
   2.53184387  7.61317165  8.16524035
  12.52174176  9.58016953 15.28625959
   9.76375496 11.49323434 15.96866959
  11.77583657 11.54723508 12.10143524
  15.70139587 13.40629915 15.92726959
   0.61257933 13.53216581 10.56798825
  19.57907229 13.40629915 16.06941069
   4.04142379 13.49609493 11.87149117
  17.19987480 13.39756160  8.54589843
  14.77721079 13.51889051 11.42843719
   1.41190904 11.49323434 13.72203023
  10.10207905 11.53160372  8.48333142
  21.37509036 11.49323434 13.57966018
   6.54676592 11.42217923  8.20051778
  23.25386519 13.40629915 16.03030968
   8.12567111 13.56310922 10.87610110
  13.87929438 11.46579449  8.60322067
  17.70005872 11.49323434 13.61899012
   2.65260913 11.81695081  8.31111440
  12.51533574 13.40629915 15.28625959
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  181891
 k-point   2 :   0.0000 0.5000 0.0000  plane waves:  181850

 maximum and minimum number of plane-waves per node :     11398    11339

 maximum number of plane-waves:    181891
 maximum index in each direction: 
   IXMAX=   41   IYMAX=   26   IZMAX=   39
   IXMIN=  -41   IYMIN=  -26   IZMIN=  -39


 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    87653. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      26574. kBytes
   fftplans  :       3775. kBytes
   grid      :       5245. kBytes
   one-center:         64. kBytes
   wavefun   :      21995. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 83   NGY = 53   NGZ = 79
  (NGX  =252   NGY  =160   NGZ  =240)
  gives a total of 347521 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     672.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          467 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.087
 Maximum number of real-space cells 2x 3x 2
 Maximum number of reciprocal cells 3x 2x 3

    FEWALD:  cpu time      0.0228: real time      0.0238


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


    POTLOK:  cpu time      0.4222: real time      0.4373
    SETDIJ:  cpu time      0.0176: real time      0.0202
     EDDAV:  cpu time     23.6295: real time     23.7240
       DOS:  cpu time      0.0090: real time      0.0113
    --------------------------------------------
      LOOP:  cpu time     24.0784: real time     24.1928

 eigenvalue-minimisations  :  3840
 total energy-change (2. order) : 0.3983381E+04  (-0.1817619E+05)
 number of electron     672.0000000 magnetization 
 augmentation part      672.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        99.22994240
  Ewald energy   TEWEN  =     54107.22647667
  -Hartree energ DENC   =    -78166.74491042
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -1349.11442837
  PAW double counting   =     23515.47206799   -20695.88055871
  entropy T*S    EENTRO =        -1.57101371
  eigenvalues    EBANDS =      -653.89771793
  atomic energy  EATOM  =     27128.66099736
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      3983.38085527 eV

  energy without entropy =     3984.95186898  energy(sigma->0) =     3984.16636213


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




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


     EDDAV:  cpu time     29.0120: real time     29.0251
       DOS:  cpu time      0.0113: real time      0.0115
    --------------------------------------------
      LOOP:  cpu time     29.0234: real time     29.0367

 eigenvalue-minimisations  :  5136
 total energy-change (2. order) :-0.3839123E+04  (-0.3404008E+04)
 number of electron     672.0000000 magnetization 
 augmentation part      672.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        99.22994240
  Ewald energy   TEWEN  =     54107.22647667
  -Hartree energ DENC   =    -78166.74491042
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -1349.11442837
  PAW double counting   =     23515.47206799   -20695.88055871
  entropy T*S    EENTRO =        -0.30805951
  eigenvalues    EBANDS =     -4494.28323886
  atomic energy  EATOM  =     27128.66099736
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       144.25828854 eV

  energy without entropy =      144.56634805  energy(sigma->0) =      144.41231830


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




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


     EDDAV:  cpu time     27.2088: real time     27.2704
       DOS:  cpu time      0.0056: real time      0.0056
    --------------------------------------------
      LOOP:  cpu time     27.2144: real time     27.2760

 eigenvalue-minimisations  :  4672
 total energy-change (2. order) :-0.6626770E+03  (-0.6397403E+03)
 number of electron     672.0000000 magnetization 
 augmentation part      672.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        99.22994240
  Ewald energy   TEWEN  =     54107.22647667
  -Hartree energ DENC   =    -78166.74491042
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -1349.11442837
  PAW double counting   =     23515.47206799   -20695.88055871
  entropy T*S    EENTRO =        -0.00005174
  eigenvalues    EBANDS =     -5157.26826071
  atomic energy  EATOM  =     27128.66099736
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -518.41872554 eV

  energy without entropy =     -518.41867381  energy(sigma->0) =     -518.41869967


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




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


     EDDAV:  cpu time     26.8702: real time     26.8959
       DOS:  cpu time      0.0055: real time      0.0055
    --------------------------------------------
      LOOP:  cpu time     26.8757: real time     26.9014

 eigenvalue-minimisations  :  4576
 total energy-change (2. order) :-0.2266163E+02  (-0.2261405E+02)
 number of electron     672.0000000 magnetization 
 augmentation part      672.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        99.22994240
  Ewald energy   TEWEN  =     54107.22647667
  -Hartree energ DENC   =    -78166.74491042
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -1349.11442837
  PAW double counting   =     23515.47206799   -20695.88055871
  entropy T*S    EENTRO =        -0.00003806
  eigenvalues    EBANDS =     -5179.92990843
  atomic energy  EATOM  =     27128.66099736
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -541.08035958 eV

  energy without entropy =     -541.08032152  energy(sigma->0) =     -541.08034055


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




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


     EDDAV:  cpu time     30.0090: real time     30.1350
       DOS:  cpu time      0.0122: real time      0.0122
    CHARGE:  cpu time      0.2071: real time      0.2215
    MIXING:  cpu time      0.0046: real time      0.0083
    --------------------------------------------
      LOOP:  cpu time     30.2330: real time     30.3770

 eigenvalue-minimisations  :  5232
 total energy-change (2. order) :-0.4794263E+00  (-0.4793595E+00)
 number of electron     671.9999858 magnetization 
 augmentation part      -99.6374641 magnetization 

 Broyden mixing:
  rms(total) = 0.50710E+01    rms(broyden)= 0.50710E+01
  rms(prec ) = 0.52693E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        99.22994240
  Ewald energy   TEWEN  =     54107.22647667
  -Hartree energ DENC   =    -78166.74491042
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -1349.11442837
  PAW double counting   =     23515.47206799   -20695.88055871
  entropy T*S    EENTRO =        -0.00003796
  eigenvalues    EBANDS =     -5180.40933486
  atomic energy  EATOM  =     27128.66099736
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -541.55978592 eV

  energy without entropy =     -541.55974795  energy(sigma->0) =     -541.55976693


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




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


    POTLOK:  cpu time      0.4517: real time      0.4616
    SETDIJ:  cpu time      0.0126: real time      0.0126
     EDDAV:  cpu time     26.8890: real time     26.9064
       DOS:  cpu time      0.0062: real time      0.0062
    CHARGE:  cpu time      0.1900: real time      0.1900
    MIXING:  cpu time      0.0048: real time      0.0074
    --------------------------------------------
      LOOP:  cpu time     27.5543: real time     27.5843

 eigenvalue-minimisations  :  4576
 total energy-change (2. order) : 0.1929023E+02  (-0.2066735E+00)
 number of electron     671.9999859 magnetization 
 augmentation part      -99.3040256 magnetization 

 Broyden mixing:
  rms(total) = 0.46524E+01    rms(broyden)= 0.46524E+01
  rms(prec ) = 0.47589E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.4390
  4.4390

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        99.22994240
  Ewald energy   TEWEN  =     54107.22647667
  -Hartree energ DENC   =    -78204.42077606
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -1342.38903435
  PAW double counting   =     25520.25576860   -22702.56962435
  entropy T*S    EENTRO =        -0.04036321
  eigenvalues    EBANDS =     -5128.22293905
  atomic energy  EATOM  =     27128.66099736
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -522.26955200 eV

  energy without entropy =     -522.22918879  energy(sigma->0) =     -522.24937039


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




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


    POTLOK:  cpu time      0.4832: real time      0.4849
    SETDIJ:  cpu time      0.0129: real time      0.0129
     EDDAV:  cpu time     26.7808: real time     26.8210
       DOS:  cpu time      0.0095: real time      0.0095
    CHARGE:  cpu time      0.2485: real time      0.2485
    MIXING:  cpu time      0.0054: real time      0.0062
    --------------------------------------------
      LOOP:  cpu time     27.5403: real time     27.5830

 eigenvalue-minimisations  :  4512
 total energy-change (2. order) : 0.2167786E+01  (-0.3040956E+01)
 number of electron     671.9999863 magnetization 
 augmentation part      -98.5948018 magnetization 

 Broyden mixing:
  rms(total) = 0.40015E+01    rms(broyden)= 0.40015E+01
  rms(prec ) = 0.43421E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3059
  4.2793  0.3325

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        99.22994240
  Ewald energy   TEWEN  =     54107.22647667
  -Hartree energ DENC   =    -78415.97689936
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -1321.92430327
  PAW double counting   =     33760.91319853   -30949.00695524
  entropy T*S    EENTRO =        -0.71198748
  eigenvalues    EBANDS =     -4928.51223575
  atomic energy  EATOM  =     27128.66099736
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -520.10176615 eV

  energy without entropy =     -519.38977867  energy(sigma->0) =     -519.74577241


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




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


    POTLOK:  cpu time      0.5166: real time      0.5261
    SETDIJ:  cpu time      0.0123: real time      0.0123
     EDDAV:  cpu time     25.4676: real time     25.4810
       DOS:  cpu time      0.0113: real time      0.0113
    CHARGE:  cpu time      0.1925: real time      0.1925
    MIXING:  cpu time      0.0046: real time      0.0051
    --------------------------------------------
      LOOP:  cpu time     26.2049: real time     26.2283

 eigenvalue-minimisations  :  4240
 total energy-change (2. order) : 0.5168113E+01  (-0.1732443E+01)
 number of electron     671.9999864 magnetization 
 augmentation part      -98.7393180 magnetization 

 Broyden mixing:
  rms(total) = 0.37947E+01    rms(broyden)= 0.37947E+01
  rms(prec ) = 0.40184E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7802
  4.3771  0.4818  0.4818

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        99.22994240
  Ewald energy   TEWEN  =     54107.22647667
  -Hartree energ DENC   =    -78422.97918410
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -1322.72701861
  PAW double counting   =     33784.33707469   -30972.24189229
  entropy T*S    EENTRO =        -0.67091288
  eigenvalues    EBANDS =     -4915.76913654
  atomic energy  EATOM  =     27128.66099736
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -514.93365331 eV

  energy without entropy =     -514.26274043  energy(sigma->0) =     -514.59819687


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




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


    POTLOK:  cpu time      0.4690: real time      0.4772
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time     27.7608: real time     27.7911
       DOS:  cpu time      0.0078: real time      0.0078
    CHARGE:  cpu time      0.2302: real time      0.2302
    MIXING:  cpu time      0.0054: real time      0.0054
    --------------------------------------------
      LOOP:  cpu time     28.4842: real time     28.5228

 eigenvalue-minimisations  :  4720
 total energy-change (2. order) : 0.4342053E+01  (-0.3029610E+00)
 number of electron     671.9999862 magnetization 
 augmentation part      -98.6519632 magnetization 

 Broyden mixing:
  rms(total) = 0.34108E+01    rms(broyden)= 0.34108E+01
  rms(prec ) = 0.35307E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9102
  4.9515  1.5477  0.5708  0.5708

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        99.22994240
  Ewald energy   TEWEN  =     54107.22647667
  -Hartree energ DENC   =    -78445.04246622
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -1322.77687405
  PAW double counting   =     34814.96415567   -32003.00760282
  entropy T*S    EENTRO =        -0.92135776
  eigenvalues    EBANDS =     -4888.92487147
  atomic energy  EATOM  =     27128.66099736
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -510.59160023 eV

  energy without entropy =     -509.67024247  energy(sigma->0) =     -510.13092135


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




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


    POTLOK:  cpu time      0.3846: real time      0.3975
    SETDIJ:  cpu time      0.0125: real time      0.0125
     EDDAV:  cpu time     29.6988: real time     29.7359
       DOS:  cpu time      0.0092: real time      0.0092
    CHARGE:  cpu time      0.2076: real time      0.2078
    MIXING:  cpu time      0.0061: real time      0.0061
    --------------------------------------------
      LOOP:  cpu time     30.3187: real time     30.3690

 eigenvalue-minimisations  :  5216
 total energy-change (2. order) : 0.1516936E+01  (-0.2150016E+01)
 number of electron     671.9999862 magnetization 
 augmentation part      -98.6030143 magnetization 

 Broyden mixing:
  rms(total) = 0.25173E+01    rms(broyden)= 0.25173E+01
  rms(prec ) = 0.25760E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6198
  8.9413  2.4331  0.5994  0.5994  0.5257

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        99.22994240
  Ewald energy   TEWEN  =     54107.22647667
  -Hartree energ DENC   =    -78471.74777605
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -1322.93424749
  PAW double counting   =     38210.22821369   -35398.61769789
  entropy T*S    EENTRO =        -0.28327324
  eigenvalues    EBANDS =     -4860.83730009
  atomic energy  EATOM  =     27128.66099736
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -509.07466464 eV

  energy without entropy =     -508.79139140  energy(sigma->0) =     -508.93302802


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




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


    POTLOK:  cpu time      0.3957: real time      0.4057
    SETDIJ:  cpu time      0.0124: real time      0.0124
     EDDAV:  cpu time     27.7345: real time     27.8058
       DOS:  cpu time      0.0155: real time      0.0155
    CHARGE:  cpu time      0.1794: real time      0.1797
    MIXING:  cpu time      0.0053: real time      0.0053
    --------------------------------------------
      LOOP:  cpu time     28.3427: real time     28.4244

 eigenvalue-minimisations  :  4736
 total energy-change (2. order) :-0.4600033E+01  (-0.4862309E+00)
 number of electron     671.9999863 magnetization 
 augmentation part      -98.6057501 magnetization 

 Broyden mixing:
  rms(total) = 0.10317E+01    rms(broyden)= 0.10317E+01
  rms(prec ) = 0.12602E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4544
  9.6221  2.1393  1.1367  0.6341  0.6341  0.5602

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        99.22994240
  Ewald energy   TEWEN  =     54107.22647667
  -Hartree energ DENC   =    -78616.78839648
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -1317.92934431
  PAW double counting   =     48270.92309467   -45461.28128573
  entropy T*S    EENTRO =        -0.06098330
  eigenvalues    EBANDS =     -4723.65519897
  atomic energy  EATOM  =     27128.66099736
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -513.67469770 eV

  energy without entropy =     -513.61371440  energy(sigma->0) =     -513.64420605


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




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


    POTLOK:  cpu time      0.4295: real time      0.4461
    SETDIJ:  cpu time      0.0124: real time      0.0124
     EDDAV:  cpu time     25.6895: real time     25.7096
       DOS:  cpu time      0.0119: real time      0.0119
    CHARGE:  cpu time      0.1699: real time      0.1699
    MIXING:  cpu time      0.0065: real time      0.0065
    --------------------------------------------
      LOOP:  cpu time     26.3196: real time     26.3564

 eigenvalue-minimisations  :  4240
 total energy-change (2. order) : 0.3060762E+01  (-0.2985809E+00)
 number of electron     671.9999862 magnetization 
 augmentation part      -98.6182240 magnetization 

 Broyden mixing:
  rms(total) = 0.73907E+00    rms(broyden)= 0.73907E+00
  rms(prec ) = 0.90388E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3463
  9.5092  2.9489  1.1192  1.1192  0.6118  0.6118  0.5038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        99.22994240
  Ewald energy   TEWEN  =     54107.22647667
  -Hartree energ DENC   =    -78596.73480775
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -1315.74084446
  PAW double counting   =     51024.28780219   -48215.31742539
  entropy T*S    EENTRO =        -0.12783611
  eigenvalues    EBANDS =     -4742.09824049
  atomic energy  EATOM  =     27128.66099736
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -510.61393560 eV

  energy without entropy =     -510.48609948  energy(sigma->0) =     -510.55001754


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




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


    POTLOK:  cpu time      0.4083: real time      0.4179
    SETDIJ:  cpu time      0.0128: real time      0.0128
     EDDAV:  cpu time     27.3310: real time     27.3567
       DOS:  cpu time      0.0194: real time      0.0194
    CHARGE:  cpu time      0.2550: real time      0.2550
    MIXING:  cpu time      0.0066: real time      0.0066
    --------------------------------------------
      LOOP:  cpu time     28.0332: real time     28.0684

 eigenvalue-minimisations  :  4624
 total energy-change (2. order) : 0.8215834E+00  (-0.7787788E-01)
 number of electron     671.9999862 magnetization 
 augmentation part      -98.7710221 magnetization 

 Broyden mixing:
  rms(total) = 0.53791E+00    rms(broyden)= 0.53791E+00
  rms(prec ) = 0.70709E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3007
  9.4433  3.3275  1.4243  1.4243  1.0429  0.6104  0.6104  0.5226

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        99.22994240
  Ewald energy   TEWEN  =     54107.22647667
  -Hartree energ DENC   =    -78558.12171148
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -1318.28040061
  PAW double counting   =     51359.68370883   -48550.15036846
  entropy T*S    EENTRO =        -0.08531541
  eigenvalues    EBANDS =     -4777.95568150
  atomic energy  EATOM  =     27128.66099736
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -509.79235221 eV

  energy without entropy =     -509.70703680  energy(sigma->0) =     -509.74969450


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




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


    POTLOK:  cpu time      0.3925: real time      0.4040
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time     27.3317: real time     27.3732
       DOS:  cpu time      0.0062: real time      0.0062
    CHARGE:  cpu time      0.1862: real time      0.1862
    MIXING:  cpu time      0.0061: real time      0.0061
    --------------------------------------------
      LOOP:  cpu time     27.9346: real time     27.9877

 eigenvalue-minimisations  :  4592
 total energy-change (2. order) : 0.1124691E+01  (-0.6414278E-01)
 number of electron     671.9999862 magnetization 
 augmentation part      -98.7824365 magnetization 

 Broyden mixing:
  rms(total) = 0.39054E+00    rms(broyden)= 0.39054E+00
  rms(prec ) = 0.52871E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2124
  9.4252  3.4031  1.8087  1.8087  0.6151  0.6151  0.5142  0.8608  0.8608

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        99.22994240
  Ewald energy   TEWEN  =     54107.22647667
  -Hartree energ DENC   =    -78539.80254804
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -1318.67782624
  PAW double counting   =     51420.29646646   -48610.65943360
  entropy T*S    EENTRO =        -0.19698179
  eigenvalues    EBANDS =     -4794.74475489
  atomic energy  EATOM  =     27128.66099736
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -508.66766168 eV

  energy without entropy =     -508.47067989  energy(sigma->0) =     -508.56917079


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




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


    POTLOK:  cpu time      0.5153: real time      0.5280
    SETDIJ:  cpu time      0.0122: real time      0.0122
     EDDAV:  cpu time     27.8270: real time     27.8345
       DOS:  cpu time      0.0158: real time      0.0158
    CHARGE:  cpu time      0.2032: real time      0.2032
    MIXING:  cpu time      0.0082: real time      0.0082
    --------------------------------------------
      LOOP:  cpu time     28.5817: real time     28.6019

 eigenvalue-minimisations  :  4752
 total energy-change (2. order) : 0.3212158E+00  (-0.5316403E-01)
 number of electron     671.9999862 magnetization 
 augmentation part      -98.8047789 magnetization 

 Broyden mixing:
  rms(total) = 0.35270E+00    rms(broyden)= 0.35270E+00
  rms(prec ) = 0.48553E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0573
  9.2716  3.5613  1.8268  1.8268  0.6158  0.6158  0.8439  0.8439  0.5266  0.6405

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        99.22994240
  Ewald energy   TEWEN  =     54107.22647667
  -Hartree energ DENC   =    -78542.04467470
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -1318.79784066
  PAW double counting   =     51425.95345046   -48616.27635766
  entropy T*S    EENTRO =        -0.13581640
  eigenvalues    EBANDS =     -4792.16262339
  atomic energy  EATOM  =     27128.66099736
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -508.34644592 eV

  energy without entropy =     -508.21062953  energy(sigma->0) =     -508.27853773


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




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


    POTLOK:  cpu time      0.5041: real time      0.5141
    SETDIJ:  cpu time      0.0136: real time      0.0137
     EDDAV:  cpu time     27.6819: real time     27.7414
       DOS:  cpu time      0.0096: real time      0.0096
    CHARGE:  cpu time      0.2088: real time      0.2088
    MIXING:  cpu time      0.0072: real time      0.0071
    --------------------------------------------
      LOOP:  cpu time     28.4250: real time     28.4947

 eigenvalue-minimisations  :  4704
 total energy-change (2. order) : 0.2911408E+00  (-0.1283771E-01)
 number of electron     671.9999862 magnetization 
 augmentation part      -98.8127064 magnetization 

 Broyden mixing:
  rms(total) = 0.30645E+00    rms(broyden)= 0.30645E+00
  rms(prec ) = 0.42798E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9991
  9.1056  3.4765  1.9226  1.9226  1.1620  1.1620  0.6122  0.6122  0.8995  0.5126
  0.6018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        99.22994240
  Ewald energy   TEWEN  =     54107.22647667
  -Hartree energ DENC   =    -78536.93471640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -1318.93304321
  PAW double counting   =     51227.03788471   -48417.30952092
  entropy T*S    EENTRO =        -0.18989625
  eigenvalues    EBANDS =     -4796.84342946
  atomic energy  EATOM  =     27128.66099736
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -508.05530511 eV

  energy without entropy =     -507.86540887  energy(sigma->0) =     -507.96035699


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




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


    POTLOK:  cpu time      0.4247: real time      0.4357
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time     28.9652: real time     28.9765
       DOS:  cpu time      0.0079: real time      0.0079
    CHARGE:  cpu time      0.1681: real time      0.1681
    MIXING:  cpu time      0.0058: real time      0.0058
    --------------------------------------------
      LOOP:  cpu time     29.5837: real time     29.6059

 eigenvalue-minimisations  :  5024
 total energy-change (2. order) : 0.3344267E+00  (-0.2926003E-02)
 number of electron     671.9999862 magnetization 
 augmentation part      -98.8045558 magnetization 

 Broyden mixing:
  rms(total) = 0.26869E+00    rms(broyden)= 0.26869E+00
  rms(prec ) = 0.37604E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0989
  9.1338  3.5410  2.9096  2.9096  1.3287  1.3287  0.6134  0.6134  0.8058  0.8058
  0.5180  0.6787

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        99.22994240
  Ewald energy   TEWEN  =     54107.22647667
  -Hartree energ DENC   =    -78534.11397010
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -1318.88462843
  PAW double counting   =     51034.59779417   -48224.86006167
  entropy T*S    EENTRO =        -0.22323692
  eigenvalues    EBANDS =     -4799.35419186
  atomic energy  EATOM  =     27128.66099736
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -507.72087839 eV

  energy without entropy =     -507.49764147  energy(sigma->0) =     -507.60925993


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




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


    POTLOK:  cpu time      0.4285: real time      0.4395
    SETDIJ:  cpu time      0.0125: real time      0.0125
     EDDAV:  cpu time     32.0076: real time     32.1463
       DOS:  cpu time      0.0095: real time      0.0095
    CHARGE:  cpu time      0.1802: real time      0.1802
    MIXING:  cpu time      0.0070: real time      0.0070
    --------------------------------------------
      LOOP:  cpu time     32.6452: real time     32.7950

 eigenvalue-minimisations  :  5648
 total energy-change (2. order) : 0.4775461E+00  (-0.4894267E-02)
 number of electron     671.9999861 magnetization 
 augmentation part      -98.8022154 magnetization 

 Broyden mixing:
  rms(total) = 0.21534E+00    rms(broyden)= 0.21534E+00
  rms(prec ) = 0.28975E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0862
  9.2358  3.6847  3.1904  3.1904  1.4548  1.4548  0.6135  0.6135  0.8688  0.8688
  0.5165  0.7144  0.7144

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        99.22994240
  Ewald energy   TEWEN  =     54107.22647667
  -Hartree energ DENC   =    -78528.39919742
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -1318.91239474
  PAW double counting   =     51032.92421370   -48223.16590335
  entropy T*S    EENTRO =        -0.25107076
  eigenvalues    EBANDS =     -4804.55639619
  atomic energy  EATOM  =     27128.66099736
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -507.24333232 eV

  energy without entropy =     -506.99226156  energy(sigma->0) =     -507.11779694


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




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


    POTLOK:  cpu time      0.3932: real time      0.4027
    SETDIJ:  cpu time      0.0125: real time      0.0125
     EDDAV:  cpu time     27.8870: real time     27.8988
       DOS:  cpu time      0.0099: real time      0.0099
    CHARGE:  cpu time      0.1885: real time      0.1885
    MIXING:  cpu time      0.0066: real time      0.0066
    --------------------------------------------
      LOOP:  cpu time     28.4976: real time     28.5189

 eigenvalue-minimisations  :  4736
 total energy-change (2. order) : 0.1484370E+00  (-0.2823142E-01)
 number of electron     671.9999862 magnetization 
 augmentation part      -98.8196426 magnetization 

 Broyden mixing:
  rms(total) = 0.17188E+00    rms(broyden)= 0.17188E+00
  rms(prec ) = 0.19866E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9724
  9.1729  3.6671  3.1142  3.1142  1.5137  1.5137  0.6133  0.6133  0.8365  0.8365
  0.7563  0.7563  0.5180  0.5871

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        99.22994240
  Ewald energy   TEWEN  =     54107.22647667
  -Hartree energ DENC   =    -78524.43558721
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -1318.94753870
  PAW double counting   =     51114.45473765   -48304.68465849
  entropy T*S    EENTRO =        -0.33754848
  eigenvalues    EBANDS =     -4808.26171647
  atomic energy  EATOM  =     27128.66099736
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -507.09489530 eV

  energy without entropy =     -506.75734681  energy(sigma->0) =     -506.92612106


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




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


    POTLOK:  cpu time      0.4364: real time      0.4521
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time     26.7203: real time     26.8412
       DOS:  cpu time      0.0084: real time      0.0084
    CHARGE:  cpu time      0.1924: real time      0.1924
    MIXING:  cpu time      0.0075: real time      0.0075
    --------------------------------------------
      LOOP:  cpu time     27.3767: real time     27.5134

 eigenvalue-minimisations  :  4448
 total energy-change (2. order) : 0.6464692E-02  (-0.4823151E-02)
 number of electron     671.9999862 magnetization 
 augmentation part      -98.8213398 magnetization 

 Broyden mixing:
  rms(total) = 0.17620E+00    rms(broyden)= 0.17620E+00
  rms(prec ) = 0.20501E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9093
  9.1765  3.6671  3.0301  3.0301  1.6898  1.6898  0.6133  0.6133  0.8717  0.8717
  0.8119  0.8119  0.5161  0.6234  0.6234

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        99.22994240
  Ewald energy   TEWEN  =     54107.22647667
  -Hartree energ DENC   =    -78522.99298198
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -1318.96693597
  PAW double counting   =     51077.49962178   -48267.72460657
  entropy T*S    EENTRO =        -0.32484545
  eigenvalues    EBANDS =     -4809.69609885
  atomic energy  EATOM  =     27128.66099736
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -507.08843061 eV

  energy without entropy =     -506.76358516  energy(sigma->0) =     -506.92600788


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




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


    POTLOK:  cpu time      0.4258: real time      0.4358
    SETDIJ:  cpu time      0.0136: real time      0.0136
     EDDAV:  cpu time     30.0808: real time     30.1188
       DOS:  cpu time      0.0176: real time      0.0176
    CHARGE:  cpu time      0.1731: real time      0.1731
    MIXING:  cpu time      0.0087: real time      0.0087
    --------------------------------------------
      LOOP:  cpu time     30.7195: real time     30.7676

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) :-0.3980262E-01  (-0.7081500E-02)
 number of electron     671.9999862 magnetization 
 augmentation part      -98.8224506 magnetization 

 Broyden mixing:
  rms(total) = 0.18736E+00    rms(broyden)= 0.18736E+00
  rms(prec ) = 0.24133E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0545
  9.0942  4.4279  4.4279  3.3939  1.9389  1.9389  1.0476  1.0476  0.6135  0.6135
  0.7980  0.7980  0.5170  0.7658  0.7658  0.6834

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        99.22994240
  Ewald energy   TEWEN  =     54107.22647667
  -Hartree energ DENC   =    -78523.10691784
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -1318.99192168
  PAW double counting   =     51086.14917251   -48276.37390841
  entropy T*S    EENTRO =        -0.27769593
  eigenvalues    EBANDS =     -4809.64437830
  atomic energy  EATOM  =     27128.66099736
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -507.12823323 eV

  energy without entropy =     -506.85053730  energy(sigma->0) =     -506.98938526


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




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


    POTLOK:  cpu time      0.3893: real time      0.4000
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time     28.1890: real time     28.3030
       DOS:  cpu time      0.0064: real time      0.0064
    CHARGE:  cpu time      0.1683: real time      0.1683
    MIXING:  cpu time      0.0062: real time      0.0062
    --------------------------------------------
      LOOP:  cpu time     28.7709: real time     28.8956

 eigenvalue-minimisations  :  4752
 total energy-change (2. order) : 0.7113273E-01  (-0.3167644E-01)
 number of electron     671.9999862 magnetization 
 augmentation part      -98.8369378 magnetization 

 Broyden mixing:
  rms(total) = 0.19692E+00    rms(broyden)= 0.19692E+00
  rms(prec ) = 0.23765E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1067
  9.0582  5.4855  5.4855  3.2700  2.0969  2.0969  1.1892  1.1892  0.6135  0.6135
  0.8312  0.8312  0.7007  0.7007  0.5171  0.5674  0.5674

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        99.22994240
  Ewald energy   TEWEN  =     54107.22647667
  -Hartree energ DENC   =    -78517.85835431
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -1319.02568958
  PAW double counting   =     51014.73453132   -48204.94518674
  entropy T*S    EENTRO =        -0.43553384
  eigenvalues    EBANDS =     -4814.64428376
  atomic energy  EATOM  =     27128.66099736
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -507.05710050 eV

  energy without entropy =     -506.62156665  energy(sigma->0) =     -506.83933357


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




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


    POTLOK:  cpu time      0.4673: real time      0.4780
    SETDIJ:  cpu time      0.0125: real time      0.0126
     EDDAV:  cpu time     28.2810: real time     28.2980
       DOS:  cpu time      0.0108: real time      0.0108
    CHARGE:  cpu time      0.1930: real time      0.1930
    MIXING:  cpu time      0.0078: real time      0.0078
    --------------------------------------------
      LOOP:  cpu time     28.9724: real time     29.0001

 eigenvalue-minimisations  :  4832
 total energy-change (2. order) :-0.8345929E-01  (-0.5625147E-02)
 number of electron     671.9999863 magnetization 
 augmentation part      -98.8568978 magnetization 

 Broyden mixing:
  rms(total) = 0.33316E+00    rms(broyden)= 0.33316E+00
  rms(prec ) = 0.44666E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0029
  9.0418  5.2887  5.2887  3.2364  2.1256  2.1256  1.2185  1.2185  0.6134  0.6134
  0.8875  0.8875  0.7335  0.7335  0.5169  0.6304  0.4461  0.4461

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        99.22994240
  Ewald energy   TEWEN  =     54107.22647667
  -Hartree energ DENC   =    -78512.42283065
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -1319.13099836
  PAW double counting   =     50987.42795489   -48177.61825781
  entropy T*S    EENTRO =        -0.51491857
  eigenvalues    EBANDS =     -4819.99892571
  atomic energy  EATOM  =     27128.66099736
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -507.14055979 eV

  energy without entropy =     -506.62564122  energy(sigma->0) =     -506.88310050


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




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


    POTLOK:  cpu time      0.4207: real time      0.4324
    SETDIJ:  cpu time      0.0122: real time      0.0122
     EDDAV:  cpu time     26.0404: real time     26.1299
       DOS:  cpu time      0.0126: real time      0.0126
    CHARGE:  cpu time      0.1784: real time      0.1787
    MIXING:  cpu time      0.0087: real time      0.0087
    --------------------------------------------
      LOOP:  cpu time     26.6729: real time     26.7745

 eigenvalue-minimisations  :  4304
 total energy-change (2. order) : 0.7021474E-01  (-0.2176696E-02)
 number of electron     671.9999863 magnetization 
 augmentation part      -98.8507250 magnetization 

 Broyden mixing:
  rms(total) = 0.23612E+00    rms(broyden)= 0.23612E+00
  rms(prec ) = 0.30991E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9384
  9.0527  4.9103  4.9103  3.2669  2.2549  2.2549  1.3237  1.3237  0.9372  0.9372
  0.6133  0.6133  0.6278  0.6278  0.7566  0.7566  0.6375  0.5170  0.5070

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        99.22994240
  Ewald energy   TEWEN  =     54107.22647667
  -Hartree energ DENC   =    -78512.73911910
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -1319.12546559
  PAW double counting   =     50975.26341278   -48165.45791291
  entropy T*S    EENTRO =        -0.48536782
  eigenvalues    EBANDS =     -4819.64330883
  atomic energy  EATOM  =     27128.66099736
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -507.07034504 eV

  energy without entropy =     -506.58497722  energy(sigma->0) =     -506.82766113


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




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


    POTLOK:  cpu time      0.4512: real time      0.4628
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time     28.5674: real time     28.6082
       DOS:  cpu time      0.0083: real time      0.0083
    CHARGE:  cpu time      0.2405: real time      0.2405
    MIXING:  cpu time      0.0093: real time      0.0093
    --------------------------------------------
      LOOP:  cpu time     29.2883: real time     29.3406

 eigenvalue-minimisations  :  4896
 total energy-change (2. order) : 0.4000947E-01  (-0.1462535E-02)
 number of electron     671.9999862 magnetization 
 augmentation part      -98.8441541 magnetization 

 Broyden mixing:
  rms(total) = 0.16570E+00    rms(broyden)= 0.16570E+00
  rms(prec ) = 0.21108E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9995
  9.0030  3.9330  3.9330  3.7382  3.7382  3.5804  1.5765  1.5765  1.1067  1.1067
  0.6139  0.6139  0.6064  0.6064  0.8619  0.8619  0.5169  0.7111  0.7111  0.5951

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        99.22994240
  Ewald energy   TEWEN  =     54107.22647667
  -Hartree energ DENC   =    -78512.89659429
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -1319.12365489
  PAW double counting   =     50976.32768875   -48166.52698630
  entropy T*S    EENTRO =        -0.46226993
  eigenvalues    EBANDS =     -4819.46593533
  atomic energy  EATOM  =     27128.66099736
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -507.03033557 eV

  energy without entropy =     -506.56806564  energy(sigma->0) =     -506.79920061


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




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


    POTLOK:  cpu time      0.5153: real time      0.5166
    SETDIJ:  cpu time      0.0130: real time      0.0131
     EDDAV:  cpu time     28.0518: real time     28.1452
       DOS:  cpu time      0.0090: real time      0.0090
    CHARGE:  cpu time      0.2046: real time      0.2047
    MIXING:  cpu time      0.0088: real time      0.0088
    --------------------------------------------
      LOOP:  cpu time     28.8024: real time     28.8974

 eigenvalue-minimisations  :  4720
 total energy-change (2. order) : 0.3140704E-01  (-0.2817906E-02)
 number of electron     671.9999862 magnetization 
 augmentation part      -98.8428214 magnetization 

 Broyden mixing:
  rms(total) = 0.83211E-01    rms(broyden)= 0.83210E-01
  rms(prec ) = 0.10128E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0709
  8.9557  5.9249  4.2964  4.2964  3.9913  2.0287  2.0287  1.9901  1.1384  1.1384
  1.0467  0.6139  0.6139  0.6060  0.6060  0.9007  0.7647  0.7647  0.5169  0.6329
  0.6329

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        99.22994240
  Ewald energy   TEWEN  =     54107.22647667
  -Hartree energ DENC   =    -78510.62793046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -1319.18420917
  PAW double counting   =     50963.53943602   -48153.73509481
  entropy T*S    EENTRO =        -0.44821016
  eigenvalues    EBANDS =     -4821.66033638
  atomic energy  EATOM  =     27128.66099736
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -506.99892853 eV

  energy without entropy =     -506.55071838  energy(sigma->0) =     -506.77482346


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




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


    POTLOK:  cpu time      0.4305: real time      0.4411
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time     28.0018: real time     28.0471
       DOS:  cpu time      0.0179: real time      0.0179
    CHARGE:  cpu time      0.2055: real time      0.2056
    MIXING:  cpu time      0.0099: real time      0.0099
    --------------------------------------------
      LOOP:  cpu time     28.6777: real time     28.7337

 eigenvalue-minimisations  :  4768
 total energy-change (2. order) : 0.7639797E-02  (-0.1851643E-02)
 number of electron     671.9999862 magnetization 
 augmentation part      -98.8399664 magnetization 

 Broyden mixing:
  rms(total) = 0.40817E-01    rms(broyden)= 0.40816E-01
  rms(prec ) = 0.42699E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0155
  9.0042  5.7861  4.4021  4.4021  3.9823  2.1392  2.0656  2.0656  1.1586  1.1586
  0.9877  0.6140  0.6140  0.6074  0.6074  0.8842  0.7445  0.7445  0.6646  0.6646
  0.5170  0.5259

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        99.22994240
  Ewald energy   TEWEN  =     54107.22647667
  -Hartree energ DENC   =    -78510.28184027
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -1319.17801693
  PAW double counting   =     50954.73036281   -48144.93508503
  entropy T*S    EENTRO =        -0.43358565
  eigenvalues    EBANDS =     -4822.01054010
  atomic energy  EATOM  =     27128.66099736
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -506.99128874 eV

  energy without entropy =     -506.55770309  energy(sigma->0) =     -506.77449591


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




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


    POTLOK:  cpu time      0.4194: real time      0.4320
    SETDIJ:  cpu time      0.0129: real time      0.0129
     EDDAV:  cpu time     26.8208: real time     26.9518
       DOS:  cpu time      0.0059: real time      0.0059
    CHARGE:  cpu time      0.1799: real time      0.1799
    MIXING:  cpu time      0.0105: real time      0.0105
    --------------------------------------------
      LOOP:  cpu time     27.4494: real time     27.5930

 eigenvalue-minimisations  :  4464
 total energy-change (2. order) :-0.6816329E-04  (-0.1642017E-03)
 number of electron     671.9999862 magnetization 
 augmentation part      -98.8414431 magnetization 

 Broyden mixing:
  rms(total) = 0.40148E-01    rms(broyden)= 0.40148E-01
  rms(prec ) = 0.41574E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0105
  8.8867  6.0796  4.7764  4.7764  3.7640  2.4775  1.8667  1.8667  1.1330  1.1330
  0.9282  0.9282  0.9616  0.9616  0.6138  0.6138  0.6044  0.6044  0.7461  0.7461
  0.5169  0.6274  0.6274

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        99.22994240
  Ewald energy   TEWEN  =     54107.22647667
  -Hartree energ DENC   =    -78510.53430513
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -1319.17834043
  PAW double counting   =     50958.89523722   -48149.10129298
  entropy T*S    EENTRO =        -0.42691800
  eigenvalues    EBANDS =     -4821.76315400
  atomic energy  EATOM  =     27128.66099736
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -506.99135690 eV

  energy without entropy =     -506.56443890  energy(sigma->0) =     -506.77789790


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




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


    POTLOK:  cpu time      0.3939: real time      0.4056
    SETDIJ:  cpu time      0.0132: real time      0.0132
     EDDAV:  cpu time     29.9757: real time     30.0068
       DOS:  cpu time      0.0110: real time      0.0110
    CHARGE:  cpu time      0.2084: real time      0.2084
    MIXING:  cpu time      0.0108: real time      0.0108
    --------------------------------------------
      LOOP:  cpu time     30.6131: real time     30.6559

 eigenvalue-minimisations  :  5232
 total energy-change (2. order) :-0.3103810E-02  (-0.1002537E-02)
 number of electron     671.9999862 magnetization 
 augmentation part      -98.8396359 magnetization 

 Broyden mixing:
  rms(total) = 0.49638E-01    rms(broyden)= 0.49638E-01
  rms(prec ) = 0.63597E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1076
  8.3002  8.3002  4.8051  4.8051  3.8110  2.5986  2.1217  2.1217  1.6009  1.6009
  1.0971  1.0971  0.6139  0.6139  0.6064  0.6064  0.9081  0.9081  0.7633  0.7633
  0.5169  0.7650  0.6598  0.5982

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        99.22994240
  Ewald energy   TEWEN  =     54107.22647667
  -Hartree energ DENC   =    -78510.89076518
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -1319.18407705
  PAW double counting   =     50943.89343587   -48134.10071506
  entropy T*S    EENTRO =        -0.40121429
  eigenvalues    EBANDS =     -4821.42854142
  atomic energy  EATOM  =     27128.66099736
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -506.99446071 eV

  energy without entropy =     -506.59324642  energy(sigma->0) =     -506.79385356


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




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


    POTLOK:  cpu time      0.4884: real time      0.4999
    SETDIJ:  cpu time      0.0130: real time      0.0130
     EDDAV:  cpu time     27.4790: real time     27.5505
       DOS:  cpu time      0.0081: real time      0.0081
    CHARGE:  cpu time      0.2003: real time      0.2003
    MIXING:  cpu time      0.0090: real time      0.0090
    --------------------------------------------
      LOOP:  cpu time     28.1979: real time     28.2808

 eigenvalue-minimisations  :  4560
 total energy-change (2. order) : 0.3252776E-02  (-0.4012800E-03)
 number of electron     671.9999862 magnetization 
 augmentation part      -98.8404677 magnetization 

 Broyden mixing:
  rms(total) = 0.30094E-01    rms(broyden)= 0.30094E-01
  rms(prec ) = 0.34916E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1141
  8.5571  8.5571  4.7426  4.7426  4.2444  2.8484  2.3383  1.9639  1.9639  1.6035
  1.1296  1.1296  0.6139  0.6139  0.6064  0.6064  0.8991  0.8991  0.8013  0.8013
  0.5169  0.7248  0.7248  0.6113  0.6113

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        99.22994240
  Ewald energy   TEWEN  =     54107.22647667
  -Hartree energ DENC   =    -78510.29985246
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -1319.19815883
  PAW double counting   =     50918.72815920   -48108.93516630
  entropy T*S    EENTRO =        -0.41851038
  eigenvalues    EBANDS =     -4821.98509558
  atomic energy  EATOM  =     27128.66099736
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -506.99120793 eV

  energy without entropy =     -506.57269755  energy(sigma->0) =     -506.78195274


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




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


    POTLOK:  cpu time      0.3917: real time      0.4037
    SETDIJ:  cpu time      0.0119: real time      0.0122
     EDDAV:  cpu time     26.3946: real time     26.4720
       DOS:  cpu time      0.0099: real time      0.0099
    CHARGE:  cpu time      0.2110: real time      0.2111
    MIXING:  cpu time      0.0094: real time      0.0094
    --------------------------------------------
      LOOP:  cpu time     27.0286: real time     27.1182

 eigenvalue-minimisations  :  4384
 total energy-change (2. order) :-0.2212047E-02  (-0.3547362E-03)
 number of electron     671.9999862 magnetization 
 augmentation part      -98.8402864 magnetization 

 Broyden mixing:
  rms(total) = 0.41241E-01    rms(broyden)= 0.41241E-01
  rms(prec ) = 0.55051E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1691
  9.2103  9.2103  4.6902  4.6902  5.0095  3.0746  3.0746  1.6966  1.6966  1.5066
  1.1649  1.1649  0.9402  0.9402  0.9718  0.9718  0.6139  0.6139  0.6062  0.6062
  0.7462  0.7462  0.5169  0.6674  0.6674  0.5978

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        99.22994240
  Ewald energy   TEWEN  =     54107.22647667
  -Hartree energ DENC   =    -78510.32634836
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -1319.19870380
  PAW double counting   =     50910.26496806   -48100.47547357
  entropy T*S    EENTRO =        -0.40672219
  eigenvalues    EBANDS =     -4821.96855654
  atomic energy  EATOM  =     27128.66099736
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -506.99341998 eV

  energy without entropy =     -506.58669780  energy(sigma->0) =     -506.79005889


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




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


    POTLOK:  cpu time      0.4423: real time      0.4538
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time     27.3669: real time     27.4396
       DOS:  cpu time      0.0090: real time      0.0090
    CHARGE:  cpu time      0.2132: real time      0.2134
    MIXING:  cpu time      0.0102: real time      0.0102
    --------------------------------------------
      LOOP:  cpu time     28.0535: real time     28.1380

 eigenvalue-minimisations  :  4576
 total energy-change (2. order) : 0.2604734E-02  (-0.3388489E-03)
 number of electron     671.9999862 magnetization 
 augmentation part      -98.8415003 magnetization 

 Broyden mixing:
  rms(total) = 0.20123E-01    rms(broyden)= 0.20123E-01
  rms(prec ) = 0.24754E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2036
  9.5229  9.5229  5.7049  4.6822  4.6822  3.2176  3.2176  1.7292  1.7292  1.6255
  1.2663  1.2663  1.1659  1.1659  0.6139  0.6139  0.6063  0.6063  0.9125  0.9125
  0.7784  0.7784  0.7820  0.5169  0.6694  0.6047  0.6047

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        99.22994240
  Ewald energy   TEWEN  =     54107.22647667
  -Hartree energ DENC   =    -78509.93290650
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -1319.19958101
  PAW double counting   =     50910.12062962   -48100.33255971
  entropy T*S    EENTRO =        -0.42257310
  eigenvalues    EBANDS =     -4822.34124097
  atomic energy  EATOM  =     27128.66099736
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -506.99081525 eV

  energy without entropy =     -506.56824215  energy(sigma->0) =     -506.77952870


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




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


    POTLOK:  cpu time      0.4181: real time      0.4295
    SETDIJ:  cpu time      0.0129: real time      0.0129
     EDDAV:  cpu time     26.9314: real time     27.0130
       DOS:  cpu time      0.0074: real time      0.0074
    CHARGE:  cpu time      0.2103: real time      0.2103
    MIXING:  cpu time      0.0094: real time      0.0094
    --------------------------------------------
      LOOP:  cpu time     27.5894: real time     27.6824

 eigenvalue-minimisations  :  4512
 total energy-change (2. order) : 0.3832755E-03  (-0.6503910E-04)
 number of electron     671.9999862 magnetization 
 augmentation part      -98.8427404 magnetization 

 Broyden mixing:
  rms(total) = 0.12108E-01    rms(broyden)= 0.12108E-01
  rms(prec ) = 0.14867E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1988
  9.7207  9.7207  5.2347  4.6481  4.6481  3.3022  3.3022  2.1200  1.7970  1.7970
  1.6678  1.2544  1.2069  1.2069  0.6139  0.6139  0.6063  0.6063  0.9895  0.8659
  0.8659  0.8437  0.7752  0.7752  0.5169  0.6455  0.6028  0.6182

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        99.22994240
  Ewald energy   TEWEN  =     54107.22647667
  -Hartree energ DENC   =    -78509.87493909
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -1319.20076443
  PAW double counting   =     50910.24835868   -48100.46124603
  entropy T*S    EENTRO =        -0.42641316
  eigenvalues    EBANDS =     -4822.39284435
  atomic energy  EATOM  =     27128.66099736
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -506.99043197 eV

  energy without entropy =     -506.56401881  energy(sigma->0) =     -506.77722539


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




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


    POTLOK:  cpu time      0.3858: real time      0.3961
    SETDIJ:  cpu time      0.0125: real time      0.0125
     EDDAV:  cpu time     26.6897: real time     26.7305
       DOS:  cpu time      0.0072: real time      0.0072
    CHARGE:  cpu time      0.1895: real time      0.1898
    MIXING:  cpu time      0.0108: real time      0.0108
    --------------------------------------------
      LOOP:  cpu time     27.2955: real time     27.3468

 eigenvalue-minimisations  :  4416
 total energy-change (2. order) :-0.5975892E-04  (-0.1476946E-04)
 number of electron     671.9999862 magnetization 
 augmentation part      -98.8427977 magnetization 

 Broyden mixing:
  rms(total) = 0.12930E-01    rms(broyden)= 0.12930E-01
  rms(prec ) = 0.16797E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1899
  9.6801  9.6801  5.3084  4.7090  4.7090  3.6815  3.6815  2.0901  2.0901  1.7687
  1.7687  1.2745  1.2745  1.0722  1.0722  0.9012  0.9012  0.6139  0.6139  0.6063
  0.6063  0.7775  0.7775  0.5169  0.7567  0.6758  0.6758  0.6120  0.6120

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        99.22994240
  Ewald energy   TEWEN  =     54107.22647667
  -Hartree energ DENC   =    -78509.92793615
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -1319.20103252
  PAW double counting   =     50908.62418724   -48098.83776822
  entropy T*S    EENTRO =        -0.42573914
  eigenvalues    EBANDS =     -4822.33961937
  atomic energy  EATOM  =     27128.66099736
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -506.99049173 eV

  energy without entropy =     -506.56475259  energy(sigma->0) =     -506.77762216


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




--------------------------------------- Iteration      1(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4487: real time      0.4581
    SETDIJ:  cpu time      0.0303: real time      0.0303
     EDDAV:  cpu time     27.6538: real time     27.7312
       DOS:  cpu time      0.0078: real time      0.0079
    CHARGE:  cpu time      0.2164: real time      0.2166
    MIXING:  cpu time      0.0104: real time      0.0104
    --------------------------------------------
      LOOP:  cpu time     28.3675: real time     28.4543

 eigenvalue-minimisations  :  4624
 total energy-change (2. order) : 0.9854996E-04  (-0.5072802E-05)
 number of electron     671.9999862 magnetization 
 augmentation part      -98.8429768 magnetization 

 Broyden mixing:
  rms(total) = 0.10298E-01    rms(broyden)= 0.10298E-01
  rms(prec ) = 0.13319E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2442
 10.1190 10.1190  5.9387  4.7841  4.7841  3.9049  3.9049  2.7169  1.7088  1.7088
  1.8380  1.3482  1.3482  1.0823  1.0823  0.6139  0.6139  0.6063  0.6063  1.0516
  1.0516  0.8512  0.8512  0.7713  0.7713  0.5169  0.7612  0.6509  0.6099  0.6099

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        99.22994240
  Ewald energy   TEWEN  =     54107.22647667
  -Hartree energ DENC   =    -78509.88649005
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -1319.20065517
  PAW double counting   =     50908.67051647   -48098.88443079
  entropy T*S    EENTRO =        -0.42775820
  eigenvalues    EBANDS =     -4822.37899186
  atomic energy  EATOM  =     27128.66099736
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -506.99039318 eV

  energy without entropy =     -506.56263498  energy(sigma->0) =     -506.77651408


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




--------------------------------------- Iteration      1(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4348: real time      0.4457
    SETDIJ:  cpu time      0.0122: real time      0.0122
     EDDAV:  cpu time     26.9906: real time     27.0597
       DOS:  cpu time      0.0077: real time      0.0077
    CHARGE:  cpu time      0.1737: real time      0.1737
    MIXING:  cpu time      0.0097: real time      0.0097
    --------------------------------------------
      LOOP:  cpu time     27.6287: real time     27.7088

 eigenvalue-minimisations  :  4528
 total energy-change (2. order) :-0.2274270E-03  (-0.2058819E-03)
 number of electron     671.9999862 magnetization 
 augmentation part      -98.8441672 magnetization 

 Broyden mixing:
  rms(total) = 0.14009E-01    rms(broyden)= 0.14008E-01
  rms(prec ) = 0.19421E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2389
  9.9142  9.9142  6.4779  4.7320  4.7320  3.9776  3.9776  3.2173  2.0100  1.7552
  1.7552  1.3551  1.3551  1.2151  1.2151  1.0958  1.0958  0.6139  0.6139  0.6063
  0.6063  0.8810  0.8810  0.7706  0.7706  0.5169  0.7409  0.7409  0.6492  0.6091
  0.6091

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        99.22994240
  Ewald energy   TEWEN  =     54107.22647667
  -Hartree energ DENC   =    -78509.74020170
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -1319.20055156
  PAW double counting   =     50907.77609139   -48097.99015601
  entropy T*S    EENTRO =        -0.44081338
  eigenvalues    EBANDS =     -4822.51240578
  atomic energy  EATOM  =     27128.66099736
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -506.99062061 eV

  energy without entropy =     -506.54980723  energy(sigma->0) =     -506.77021392


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




--------------------------------------- Iteration      1(  37)  ---------------------------------------


    POTLOK:  cpu time      0.4387: real time      0.4501
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time     25.6736: real time     25.7136
       DOS:  cpu time      0.0067: real time      0.0067
    CHARGE:  cpu time      0.2114: real time      0.2114
    MIXING:  cpu time      0.0114: real time      0.0114
    --------------------------------------------
      LOOP:  cpu time     26.3537: real time     26.4052

 eigenvalue-minimisations  :  4160
 total energy-change (2. order) : 0.3417854E-03  (-0.4733528E-04)
 number of electron     671.9999862 magnetization 
 augmentation part      -98.8437422 magnetization 

 Broyden mixing:
  rms(total) = 0.56619E-02    rms(broyden)= 0.56618E-02
  rms(prec ) = 0.73417E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2227
  9.9323  9.9323  6.4748  4.7319  4.7319  4.4782  3.2215  3.0281  3.0281  1.7891
  1.7891  1.4718  1.4718  1.2148  1.2148  0.6139  0.6139  0.6063  0.6063  1.0832
  1.0832  0.9088  0.9088  0.7810  0.7810  0.7513  0.7513  0.5169  0.7460  0.6492
  0.6078  0.6078

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        99.22994240
  Ewald energy   TEWEN  =     54107.22647667
  -Hartree energ DENC   =    -78509.87971015
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -1319.19851907
  PAW double counting   =     50909.49020583   -48099.70541295
  entropy T*S    EENTRO =        -0.43558550
  eigenvalues    EBANDS =     -4822.37867340
  atomic energy  EATOM  =     27128.66099736
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -506.99027882 eV

  energy without entropy =     -506.55469332  energy(sigma->0) =     -506.77248607


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




--------------------------------------- Iteration      1(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4277: real time      0.4280
    SETDIJ:  cpu time      0.0133: real time      0.0133
     EDDAV:  cpu time     24.9741: real time     24.9886
       DOS:  cpu time      0.0069: real time      0.0069
    --------------------------------------------
      LOOP:  cpu time     25.4220: real time     25.4369

 eigenvalue-minimisations  :  4048
 total energy-change (2. order) :-0.3542234E-05  (-0.1512479E-05)
 number of electron     671.9999862 magnetization 
 augmentation part      -98.8437422 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        99.22994240
  Ewald energy   TEWEN  =     54107.22647667
  -Hartree energ DENC   =    -78509.88088329
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -1319.19827333
  PAW double counting   =     50909.70657556   -48099.92211716
  entropy T*S    EENTRO =        -0.43562120
  eigenvalues    EBANDS =     -4822.37737937
  atomic energy  EATOM  =     27128.66099736
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -506.99028236 eV

  energy without entropy =     -506.55466116  energy(sigma->0) =     -506.77247176


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




 average (electrostatic) potential at core
  the test charge radii are     1.1712  0.9698
  (the norm of the test charge is              1.0000)
       1 -94.8422       2 -95.0195       3 -94.7095       4 -94.7921       5 -94.9543
       6 -95.1255       7 -94.3542       8 -95.1334       9 -95.0775      10 -94.5264
      11 -94.8202      12 -95.0214      13 -94.8120      14 -95.0147      15 -95.1536
      16 -94.6488      17 -94.9311      18 -95.0907      19 -94.4451      20 -95.1319
      21 -94.5505      22 -94.0286      23 -94.8623      24 -94.9002      25 -94.8083
      26 -95.0378      27 -95.1429      28 -94.7489      29 -94.9735      30 -95.0962
      31 -94.3972      32 -95.1390      33 -94.8911      34 -94.4545      35 -94.9211
      36 -95.0955      37 -94.9258      38 -95.0087      39 -94.7974      40 -94.7691
      41 -95.0176      42 -94.9806      43 -94.3811      44 -95.1225      45 -95.0681
      46 -94.3976      47 -95.0974      48 -94.6689      49 -91.9955      50 -92.8298
      51 -92.9667      52 -92.3628      53 -93.1175      54 -93.1401      55 -91.6075
      56 -92.6241      57 -93.6350      58 -91.7735      59 -93.0766      60 -91.7617
      61 -92.7315      62 -92.9641      63 -92.6500      64 -93.0980      65 -92.4460
      66 -93.0526      67 -92.0430      68 -93.0174      69 -92.9741      70 -92.9192
      71 -93.1209      72 -92.7341      73 -92.0004      74 -92.5311      75 -92.8332
      76 -92.8535      77 -93.0409      78 -93.2107      79 -92.8075      80 -92.9607
      81 -92.7472      82 -93.0852      83 -92.1006      84 -93.0857      85 -92.0618
      86 -92.9299      87 -92.9586      88 -92.7136      89 -93.1490      90 -93.1402
      91 -92.2667      92 -92.6167      93 -93.0511      94 -93.1258      95 -93.0638
      96 -93.4456      97 -92.8666      98 -92.8334      99 -92.9274     100 -93.1059
     101 -93.3533     102 -93.1749     103 -91.9511     104 -92.8535     105 -92.9566
     106 -93.0974     107 -93.1155     108 -92.7806     109 -92.2854     110 -92.9295
     111 -93.2613     112 -93.0896     113 -93.1150     114 -93.1047     115 -92.9297
     116 -93.1139     117 -92.6284     118 -93.0952     119 -93.4257     120 -93.0650
 
 
 
 E-fermi :  -1.4576     XC(G=0):  -3.9742     alpha+bet : -3.8036

 Fermi energy:        -1.4576106243

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -16.1786      2.00000
      2     -15.9652      2.00000
      3     -15.8848      2.00000
      4     -15.7564      2.00000
      5     -15.6661      2.00000
      6     -15.6431      2.00000
      7     -15.5132      2.00000
      8     -15.4382      2.00000
      9     -15.3980      2.00000
     10     -15.3384      2.00000
     11     -15.3162      2.00000
     12     -15.2555      2.00000
     13     -15.2099      2.00000
     14     -15.1670      2.00000
     15     -15.1264      2.00000
     16     -15.0076      2.00000
     17     -14.9271      2.00000
     18     -14.9085      2.00000
     19     -14.8456      2.00000
     20     -14.8124      2.00000
     21     -14.7486      2.00000
     22     -14.7293      2.00000
     23     -14.6832      2.00000
     24     -14.5905      2.00000
     25     -14.5757      2.00000
     26     -14.5633      2.00000
     27     -14.5301      2.00000
     28     -14.5061      2.00000
     29     -14.4558      2.00000
     30     -14.4121      2.00000
     31     -14.3999      2.00000
     32     -14.3743      2.00000
     33     -14.3310      2.00000
     34     -14.3093      2.00000
     35     -14.2918      2.00000
     36     -14.2260      2.00000
     37     -14.2150      2.00000
     38     -14.1634      2.00000
     39     -14.1308      2.00000
     40     -14.1177      2.00000
     41     -14.1034      2.00000
     42     -14.0881      2.00000
     43     -14.0657      2.00000
     44     -14.0579      2.00000
     45     -14.0473      2.00000
     46     -14.0179      2.00000
     47     -13.9936      2.00000
     48     -13.9490      2.00000
     49     -13.9398      2.00000
     50     -13.9217      2.00000
     51     -13.9070      2.00000
     52     -13.8845      2.00000
     53     -13.8293      2.00000
     54     -13.8092      2.00000
     55     -13.7903      2.00000
     56     -13.7659      2.00000
     57     -13.6699      2.00000
     58     -13.6442      2.00000
     59     -13.6283      2.00000
     60     -13.5831      2.00000
     61     -13.5580      2.00000
     62     -13.5518      2.00000
     63     -13.4629      2.00000
     64     -13.3670      2.00000
     65     -13.1869      2.00000
     66     -13.0867      2.00000
     67     -13.0636      2.00000
     68     -12.8484      2.00000
     69     -12.7102      2.00000
     70     -12.4919      2.00000
     71     -12.2685      2.00000
     72     -12.1431      2.00000
     73     -11.2786      2.00000
     74     -11.2270      2.00000
     75     -11.1422      2.00000
     76     -11.0005      2.00000
     77     -10.9575      2.00000
     78     -10.9347      2.00000
     79     -10.8965      2.00000
     80     -10.8563      2.00000
     81     -10.8337      2.00000
     82     -10.7692      2.00000
     83     -10.7376      2.00000
     84     -10.6792      2.00000
     85     -10.6244      2.00000
     86     -10.6116      2.00000
     87     -10.6007      2.00000
     88     -10.5651      2.00000
     89     -10.4184      2.00000
     90     -10.3595      2.00000
     91     -10.3521      2.00000
     92     -10.3340      2.00000
     93     -10.2671      2.00000
     94     -10.2189      2.00000
     95     -10.1980      2.00000
     96     -10.1671      2.00000
     97     -10.1266      2.00000
     98     -10.0897      2.00000
     99     -10.0660      2.00000
    100     -10.0264      2.00000
    101      -9.9405      2.00000
    102      -9.9364      2.00000
    103      -9.8546      2.00000
    104      -9.8278      2.00000
    105      -9.7280      2.00000
    106      -9.6238      2.00000
    107      -9.5503      2.00000
    108      -9.4694      2.00000
    109      -9.4403      2.00000
    110      -9.4248      2.00000
    111      -9.3827      2.00000
    112      -9.2942      2.00000
    113      -9.2818      2.00000
    114      -9.2191      2.00000
    115      -9.0931      2.00000
    116      -8.9135      2.00000
    117      -8.8099      2.00000
    118      -8.6890      2.00000
    119      -8.4159      2.00000
    120      -8.2790      2.00000
    121      -7.3227      2.00000
    122      -7.3058      2.00000
    123      -6.9778      2.00000
    124      -6.9604      2.00000
    125      -6.9342      2.00000
    126      -6.8418      2.00000
    127      -6.8180      2.00000
    128      -6.7936      2.00000
    129      -6.7748      2.00000
    130      -6.7388      2.00000
    131      -6.7152      2.00000
    132      -6.5068      2.00000
    133      -6.4848      2.00000
    134      -6.4066      2.00000
    135      -6.3746      2.00000
    136      -6.3351      2.00000
    137      -6.2932      2.00000
    138      -6.2806      2.00000
    139      -6.2669      2.00000
    140      -6.2429      2.00000
    141      -6.2331      2.00000
    142      -6.2124      2.00000
    143      -6.1675      2.00000
    144      -6.1327      2.00000
    145      -6.1122      2.00000
    146      -6.0977      2.00000
    147      -6.0633      2.00000
    148      -6.0309      2.00000
    149      -5.9999      2.00000
    150      -5.9578      2.00000
    151      -5.9116      2.00000
    152      -5.8500      2.00000
    153      -5.8331      2.00000
    154      -5.7964      2.00000
    155      -5.7654      2.00000
    156      -5.7439      2.00000
    157      -5.7285      2.00000
    158      -5.7104      2.00000
    159      -5.6891      2.00000
    160      -5.6388      2.00000
    161      -5.5926      2.00000
    162      -5.5904      2.00000
    163      -5.5810      2.00000
    164      -5.5534      2.00000
    165      -5.5368      2.00000
    166      -5.4997      2.00000
    167      -5.4806      2.00000
    168      -5.4518      2.00000
    169      -5.4314      2.00000
    170      -5.3969      2.00000
    171      -5.3817      2.00000
    172      -5.3730      2.00000
    173      -5.3665      2.00000
    174      -5.3462      2.00000
    175      -5.3142      2.00000
    176      -5.2939      2.00000
    177      -5.2638      2.00000
    178      -5.2621      2.00000
    179      -5.2429      2.00000
    180      -5.1938      2.00000
    181      -5.1822      2.00000
    182      -5.1627      2.00000
    183      -5.1442      2.00000
    184      -5.1332      2.00000
    185      -5.0948      2.00000
    186      -5.0755      2.00000
    187      -5.0718      2.00000
    188      -5.0326      2.00000
    189      -5.0069      2.00000
    190      -4.9742      2.00000
    191      -4.9542      2.00000
    192      -4.9327      2.00000
    193      -4.9093      2.00000
    194      -4.8617      2.00000
    195      -4.8452      2.00000
    196      -4.8219      2.00000
    197      -4.8037      2.00000
    198      -4.7737      2.00000
    199      -4.7654      2.00000
    200      -4.7274      2.00000
    201      -4.7056      2.00000
    202      -4.6997      2.00000
    203      -4.6917      2.00000
    204      -4.6642      2.00000
    205      -4.6300      2.00000
    206      -4.6216      2.00000
    207      -4.6025      2.00000
    208      -4.5680      2.00000
    209      -4.5412      2.00000
    210      -4.5267      2.00000
    211      -4.4889      2.00000
    212      -4.4737      2.00000
    213      -4.4380      2.00000
    214      -4.4189      2.00000
    215      -4.3895      2.00000
    216      -4.3611      2.00000
    217      -4.3527      2.00000
    218      -4.3423      2.00000
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    960       9.8472      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
 42.481 -71.945   0.006  -0.010  -0.061   0.010  -0.017  -0.098
-71.945 124.345  -0.011   0.017   0.101  -0.018   0.028   0.162
  0.006  -0.011   9.669   0.001   0.000  15.408   0.002   0.000
 -0.010   0.017   0.001   9.667  -0.001   0.002  15.406  -0.001
 -0.061   0.101   0.000  -0.001   9.665   0.000  -0.001  15.401
  0.010  -0.018  15.408   0.002   0.000  24.564   0.003   0.001
 -0.017   0.028   0.002  15.406  -0.001   0.003  24.559  -0.002
 -0.098   0.162   0.000  -0.001  15.401   0.001  -0.002  24.553
  0.000  -0.001  -0.005   0.000   0.000  -0.009   0.000   0.000
  0.002  -0.003  -0.001  -0.000   0.000  -0.002  -0.000   0.000
  0.000  -0.001  -0.000  -0.000   0.003  -0.000  -0.001   0.006
 -0.001   0.003   0.000  -0.005  -0.000   0.000  -0.008  -0.000
 -0.004   0.006   0.000   0.001  -0.006   0.000   0.001  -0.010
 total augmentation occupancy for first ion, spin component:           1
  2.016  -0.025  -0.056   0.054   0.263   0.016  -0.009  -0.068  -0.004   0.009  -0.004   0.018   0.006
 -0.025   0.012   0.012  -0.024  -0.102  -0.002   0.007   0.027   0.002  -0.003   0.002  -0.003  -0.002
 -0.056   0.012   2.319  -0.095   0.048  -0.658   0.035  -0.027  -0.082   0.045  -0.001  -0.015  -0.014
  0.054  -0.024  -0.095   2.538   0.292   0.034  -0.762  -0.110  -0.016   0.019  -0.030  -0.140  -0.072
  0.263  -0.102   0.048   0.292   2.686  -0.028  -0.108  -0.752   0.002  -0.008   0.012  -0.088  -0.085
  0.016  -0.002  -0.658   0.034  -0.028   0.211  -0.013   0.011   0.024  -0.014   0.000   0.003   0.003
 -0.009   0.007   0.035  -0.762  -0.108  -0.013   0.253   0.042   0.003  -0.004   0.009   0.042   0.022
 -0.068   0.027  -0.027  -0.110  -0.752   0.011   0.042   0.242  -0.001   0.003  -0.005   0.029   0.027
 -0.004   0.002  -0.082  -0.016   0.002   0.024   0.003  -0.001   0.018  -0.012  -0.000  -0.002  -0.002
  0.009  -0.003   0.045   0.019  -0.008  -0.014  -0.004   0.003  -0.012   0.032   0.000   0.004   0.003
 -0.004   0.002  -0.001  -0.030   0.012   0.000   0.009  -0.005  -0.000   0.000   0.010   0.000  -0.001
  0.018  -0.003  -0.015  -0.140  -0.088   0.003   0.042   0.029  -0.002   0.004   0.000   0.030   0.014
  0.006  -0.002  -0.014  -0.072  -0.085   0.003   0.022   0.027  -0.002   0.003  -0.001   0.014   0.017


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


    CHARGE:  cpu time      0.1702: real time      0.1706
    FORLOC:  cpu time      0.0118: real time      0.0127
    FORNL :  cpu time      6.2049: real time      6.2242
    STRESS:  cpu time     10.9504: real time     11.0526
    FORCOR:  cpu time      0.3592: real time      0.3616
    FORHAR:  cpu time      0.0924: real time      0.0950
    MIXING:  cpu time      0.0104: real time      0.0104
    OFIELD:  cpu time      0.0003: real time      0.0009

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    99.22994    99.22994    99.22994
  Ewald   57069.39546 71642.63971-74604.98124    -7.45439    15.36378   343.08831
  Hartree 63689.91392 76228.62364-61407.20772     4.27777    37.06993   687.23931
  E(xc)   -2461.10316 -2455.96930 -2465.65316     0.14525     0.18586    -5.12329
  Local  ************************123867.95033    -0.49520   -58.67967 -1040.62609
  n-local  9209.78744  9208.19546  9164.89238    -1.50707    -2.60629    30.52089
  augment -2100.07509 -2085.92721 -2103.13825    -0.24461    -0.51398    -5.71193
  Kinetic  7405.99340  7265.02752  7394.27197     3.68107     8.46955     0.34551
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      52.56768    20.66642   -54.63573    -1.59719    -0.71082     9.73272
  in kB      10.03609     3.94558   -10.43091    -0.30493    -0.13571     1.85815
  external pressure =        1.18 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     8391.99
      direct lattice vectors                 reciprocal lattice vectors
    23.840619019  0.000000000  0.000000000     0.041945220  0.000070228  0.000000000
    -0.025624106 15.304518486  0.000000000     0.000000000  0.065340180  0.000000000
     0.000000000  0.000000000 23.000000000     0.000000000  0.000000000  0.043478261

  length of vectors
    23.840619019 15.304539937 23.000000000     0.041945278  0.065340180  0.043478261


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.157E+02 0.818E+01 -.159E+03   0.253E+02 -.965E+01 0.161E+03   -.939E+01 0.185E+01 -.206E+01   0.153E-01 0.493E-02 -.142E-01
   -.437E+02 0.709E-01 0.812E+02   0.458E+02 -.113E+00 -.926E+02   -.184E+01 0.118E+00 0.118E+02   -.139E-01 0.156E-02 -.216E-01
   0.558E+02 -.189E+02 0.320E+03   -.501E+02 0.227E+02 -.320E+03   -.629E+01 -.522E+01 -.142E-01   -.775E-02 0.124E-01 -.610E-02
   0.481E+02 0.115E+02 0.193E+03   -.557E+02 -.124E+02 -.198E+03   0.792E+01 0.695E+00 0.535E+01   0.507E-01 0.310E-02 -.268E-01
   -.855E+02 -.673E+00 -.365E+03   0.833E+02 0.675E+00 0.376E+03   0.266E+01 0.240E+00 -.115E+02   -.725E-02 0.224E-02 -.833E-03
   0.761E+02 0.113E+02 -.166E+03   -.788E+02 -.131E+02 0.178E+03   0.279E+01 0.166E+01 -.113E+02   0.805E-02 0.437E-02 0.127E-01
   0.183E+03 -.177E+01 -.208E+03   -.187E+03 0.154E+01 0.198E+03   0.308E+01 0.165E+00 0.103E+02   0.139E-01 0.143E-02 0.169E-02
   0.363E+01 0.154E+00 -.375E+03   0.259E+01 -.151E+00 0.385E+03   -.567E+01 0.900E-02 -.100E+02   -.186E-02 0.237E-02 -.577E-02
   -.544E+01 -.536E+02 0.612E+02   0.813E+01 0.625E+02 -.663E+02   -.288E+01 -.873E+01 0.488E+01   -.203E-01 0.832E-02 0.743E-02
   -.164E+03 -.388E+02 0.234E+03   0.170E+03 0.472E+02 -.230E+03   -.625E+01 -.808E+01 -.462E+01   0.178E-01 0.602E-01 -.604E-01
   -.647E+02 -.360E+01 -.425E+02   0.558E+02 0.324E+01 0.408E+02   0.748E+01 0.117E+01 0.129E+01   -.143E-01 0.264E-02 -.248E-02
   -.104E+02 0.387E+02 0.318E+03   0.133E+02 -.463E+02 -.317E+03   -.302E+01 0.673E+01 -.101E+01   0.283E-01 -.558E-02 -.592E-02
   -.144E+02 0.963E-01 -.162E+03   0.238E+02 -.883E-01 0.166E+03   -.886E+01 -.150E-01 -.332E+01   0.151E-01 -.401E-02 -.148E-01
   -.474E+02 0.149E+01 0.783E+02   0.495E+02 -.149E+01 -.899E+02   -.189E+01 -.423E-01 0.120E+02   -.957E-02 -.746E-02 -.151E-01
   0.627E+02 0.329E+02 0.352E+03   -.616E+02 -.384E+02 -.361E+03   -.175E+01 0.512E+01 0.950E+01   -.114E-01 -.335E-02 -.340E-02
   0.297E+02 0.498E+01 0.186E+03   -.393E+02 -.435E+01 -.187E+03   0.977E+01 -.739E+00 0.114E+01   0.376E-01 -.221E-01 -.131E-01
   -.874E+02 -.735E+00 -.365E+03   0.853E+02 0.630E+00 0.376E+03   0.271E+01 -.348E-02 -.114E+02   -.653E-02 -.417E-03 -.160E-02
   0.674E+02 -.256E+02 -.664E+02   -.692E+02 0.324E+02 0.748E+02   0.170E+01 -.674E+01 -.857E+01   0.241E-02 0.343E-02 0.724E-02
   0.194E+03 -.560E+00 -.202E+03   -.199E+03 0.696E+00 0.193E+03   0.327E+01 -.116E+00 0.106E+02   0.116E-01 -.171E-02 0.357E-02
   0.266E+01 0.628E+00 -.376E+03   0.356E+01 -.625E+00 0.385E+03   -.565E+01 -.943E-03 -.101E+02   -.148E-02 -.177E-02 -.594E-02
   -.266E+01 0.123E+02 0.109E+03   0.130E+02 -.141E+02 -.105E+03   -.991E+01 0.173E+01 -.545E+01   -.186E-01 0.310E-02 -.273E-03
   -.163E+03 0.204E+02 0.227E+03   0.167E+03 -.239E+02 -.218E+03   -.366E+01 0.320E+01 -.102E+02   0.227E-01 -.799E-01 -.125E+00
   -.649E+02 0.912E+00 -.401E+02   0.562E+02 -.913E+00 0.352E+02   0.784E+01 -.265E+00 0.504E+01   -.118E-01 -.227E-02 -.226E-02
   0.298E+02 0.510E+01 0.322E+03   -.358E+02 -.457E+01 -.330E+03   0.649E+01 -.127E+01 0.895E+01   0.119E-01 -.160E-01 0.335E-03
   -.128E+02 -.708E+00 -.165E+03   0.223E+02 0.119E+01 0.168E+03   -.892E+01 -.624E+00 -.266E+01   0.100E-01 -.496E-02 -.481E-02
   -.497E+02 -.633E+00 0.776E+02   0.518E+02 0.687E+00 -.892E+02   -.194E+01 -.106E+00 0.119E+02   -.709E-02 -.121E-02 -.830E-02
   0.728E+02 -.360E+01 0.348E+03   -.673E+02 0.374E+01 -.358E+03   -.479E+01 0.880E-01 0.104E+02   -.172E-01 -.167E-01 -.237E-02
   0.329E+02 -.143E+02 0.182E+03   -.405E+02 0.161E+02 -.186E+03   0.801E+01 -.140E+01 0.373E+01   0.254E-01 -.144E-02 0.290E-02
   -.876E+02 0.490E+00 -.365E+03   0.854E+02 -.429E+00 0.376E+03   0.262E+01 -.133E+00 -.117E+02   -.534E-02 -.225E-02 0.211E-03
   0.669E+02 0.213E+02 -.976E+02   -.732E+02 -.241E+02 0.107E+03   0.633E+01 0.279E+01 -.957E+01   -.205E-02 -.669E-02 0.117E-01
   0.189E+03 -.236E+01 -.201E+03   -.194E+03 0.281E+01 0.192E+03   0.321E+01 -.366E+00 0.106E+02   0.113E-01 -.126E-02 0.578E-02
   0.273E+01 -.746E-01 -.378E+03   0.350E+01 0.121E+00 0.387E+03   -.570E+01 -.421E-01 -.100E+02   -.142E-02 -.219E-02 -.213E-02
   0.758E+01 0.199E+02 0.450E+02   0.618E+00 -.219E+02 -.395E+02   -.827E+01 0.180E+01 -.561E+01   -.145E-01 -.559E-02 0.128E-02
   -.165E+03 0.988E+01 0.216E+03   0.170E+03 -.108E+02 -.206E+03   -.382E+01 0.324E+00 -.103E+02   0.902E-02 -.256E-01 -.177E-01
   -.541E+02 0.191E+01 -.383E+02   0.451E+02 -.179E+01 0.336E+02   0.797E+01 -.404E+00 0.460E+01   -.118E-01 -.380E-02 0.505E-04
   0.182E+02 0.425E+01 0.423E+03   -.221E+02 -.449E+01 -.431E+03   0.450E+01 0.769E+00 0.891E+01   0.171E-01 -.150E-02 -.782E-02
   -.156E+02 -.675E+01 -.159E+03   0.254E+02 0.797E+01 0.160E+03   -.970E+01 -.150E+01 -.626E+00   0.107E-01 0.420E-02 -.481E-02
   -.474E+02 -.129E+01 0.786E+02   0.495E+02 0.130E+01 -.903E+02   -.191E+01 0.227E-01 0.120E+02   -.106E-01 0.706E-02 -.132E-01
   0.487E+02 -.280E+02 0.301E+03   -.453E+02 0.336E+02 -.299E+03   -.392E+01 -.405E+01 -.228E+01   -.668E-02 0.688E-02 -.133E-02
   0.447E+02 -.665E+01 0.210E+03   -.546E+02 0.666E+01 -.211E+03   0.103E+02 -.556E-01 0.686E+00   0.333E-01 0.205E-01 -.916E-02
   -.857E+02 0.505E+00 -.365E+03   0.837E+02 -.422E+00 0.376E+03   0.237E+01 -.148E+00 -.117E+02   -.626E-02 0.392E-03 0.106E-02
   0.552E+02 -.161E+02 -.495E+02   -.638E+02 0.183E+02 0.555E+02   0.858E+01 -.240E+01 -.630E+01   0.519E-02 -.365E-02 0.201E-01
   0.183E+03 0.589E+01 -.198E+03   -.188E+03 -.611E+01 0.189E+03   0.345E+01 0.165E+00 0.105E+02   0.128E-01 0.166E-02 0.324E-02
   0.389E+01 -.103E+01 -.376E+03   0.236E+01 0.103E+01 0.386E+03   -.570E+01 0.249E-01 -.100E+02   -.176E-02 0.157E-02 -.205E-02
   0.232E+02 0.109E+02 0.498E+02   -.208E+02 -.144E+02 -.478E+02   -.265E+01 0.336E+01 -.194E+01   -.200E-01 -.544E-02 0.769E-02
   -.156E+03 -.269E+01 0.227E+03   0.159E+03 0.207E+01 -.216E+03   -.329E+01 0.757E+00 -.109E+02   0.735E-02 0.169E-01 -.111E-01
   -.429E+02 0.177E+01 -.395E+02   0.340E+02 -.192E+01 0.348E+02   0.745E+01 -.213E+00 0.488E+01   -.148E-01 0.330E-02 -.844E-04
   0.320E+02 -.317E+02 0.317E+03   -.380E+02 0.345E+02 -.319E+03   0.751E+01 -.528E+00 0.767E+00   0.289E-01 0.239E-01 -.700E-02
   0.212E+03 0.177E+01 -.453E+03   -.212E+03 -.170E+01 0.458E+03   0.895E+00 -.160E+00 -.573E+01   0.949E-02 0.139E-02 0.526E-02
   0.131E+03 0.125E+02 0.740E+01   -.135E+03 -.134E+02 -.873E+01   0.377E+01 0.862E+00 0.166E+01   0.317E-01 0.627E-02 -.107E-01
   0.715E+02 0.150E+01 -.401E+03   -.760E+02 -.151E+01 0.400E+03   0.380E+01 -.165E-01 0.638E+00   0.246E-02 0.461E-03 -.107E-01
   0.112E+03 0.304E+02 0.267E+03   -.115E+03 -.324E+02 -.270E+03   0.260E+01 0.176E+01 0.283E+01   -.313E-01 0.496E-02 -.725E-02
   -.308E+02 0.185E-02 -.415E+03   0.301E+02 0.711E-01 0.418E+03   0.215E-01 -.119E+00 -.373E+01   -.817E-02 0.111E-02 -.706E-02
   0.934E+02 -.787E+01 0.308E+02   -.964E+02 0.731E+01 -.320E+02   0.289E+01 0.776E+00 0.105E+01   -.411E-02 0.115E-01 0.101E-01
   -.155E+03 0.351E+02 0.461E+03   0.155E+03 -.364E+02 -.464E+03   -.588E+00 0.149E+01 0.464E+01   0.185E-04 0.936E-02 0.316E-01
   -.126E+03 -.846E+00 0.609E+02   0.130E+03 0.118E+01 -.603E+02   -.454E+01 -.303E+00 -.429E+00   0.314E-01 0.346E-02 -.512E-01
   -.181E+03 -.212E+02 -.239E+03   0.185E+03 0.214E+02 0.243E+03   -.199E+01 -.317E+00 -.389E+01   -.141E-01 0.471E-02 0.593E-02
   -.436E+02 -.285E+02 0.456E+03   0.456E+02 0.290E+02 -.457E+03   -.363E+01 -.120E+01 0.239E+01   0.491E-01 0.171E-01 -.734E-02
   -.665E+02 0.884E+00 0.547E+02   0.668E+02 -.973E+00 -.577E+02   0.328E-01 0.105E-01 0.383E+01   -.175E-01 0.528E-02 -.119E-01
   0.304E+02 0.543E+01 0.434E+03   -.306E+02 -.583E+01 -.435E+03   0.222E+00 0.365E+00 0.179E+01   0.166E-01 0.112E-01 -.173E-01
   -.212E+03 -.323E+01 -.423E+03   0.216E+03 0.328E+01 0.426E+03   -.304E+01 -.110E+00 -.198E+01   -.823E-02 0.190E-02 0.102E-02
   0.469E+02 -.664E+01 -.292E+02   -.425E+02 0.686E+01 0.294E+02   -.420E+01 -.233E+00 -.407E+00   0.234E-01 0.157E-02 0.103E-01
   -.379E+02 -.199E+02 0.448E+03   0.366E+02 0.209E+02 -.453E+03   0.124E+01 -.117E+01 0.512E+01   0.806E-01 0.585E-01 -.348E-01
   -.928E+01 -.209E+01 0.176E+02   0.607E+01 0.211E+01 -.196E+02   0.228E+01 -.860E-01 0.289E+01   -.803E-02 0.870E-02 -.269E-01
   0.156E+03 0.148E+02 0.408E+03   -.160E+03 -.161E+02 -.409E+03   0.447E+01 0.197E+01 0.142E+01   -.338E-01 0.168E-01 -.138E-01
   0.577E+02 0.205E+01 -.435E+03   -.573E+02 -.178E+01 0.440E+03   0.584E+00 -.513E+00 -.481E+01   0.142E-01 0.977E-03 -.473E-02
   0.219E+03 -.362E+01 -.449E+03   -.220E+03 0.359E+01 0.454E+03   0.105E+01 0.752E-01 -.594E+01   0.899E-02 0.676E-03 0.438E-02
   0.141E+03 -.393E+01 -.971E+01   -.145E+03 0.483E+01 0.863E+01   0.397E+01 -.831E+00 0.131E+01   0.320E-01 -.447E-02 -.105E-01
   0.719E+02 0.908E+00 -.403E+03   -.763E+02 -.918E+00 0.402E+03   0.378E+01 0.517E-02 0.661E+00   0.178E-02 -.373E-02 -.698E-02
   0.133E+03 -.398E+01 0.251E+03   -.137E+03 0.460E+01 -.254E+03   0.456E+01 -.465E+00 0.258E+01   -.242E-01 -.440E-02 -.541E-02
   -.322E+02 0.441E+00 -.416E+03   0.315E+02 -.428E+00 0.419E+03   0.335E-01 0.133E-01 -.369E+01   -.667E-02 -.320E-02 -.438E-02
   0.549E+02 0.355E+02 -.485E+01   -.556E+02 -.364E+02 0.859E+01   0.805E+00 0.907E+00 -.380E+01   -.121E-01 -.854E-04 0.387E-02
   -.206E+03 -.121E+02 0.418E+03   0.209E+03 0.124E+02 -.422E+03   -.295E+01 0.368E+00 0.451E+01   -.117E-01 -.101E+00 -.315E-01
   -.124E+03 0.956E+01 0.504E+02   0.128E+03 -.986E+01 -.494E+02   -.417E+01 0.376E+00 -.814E+00   0.199E-01 -.233E-01 -.288E-01
   -.214E+03 -.472E+01 -.215E+03   0.219E+03 0.490E+01 0.218E+03   -.369E+01 -.105E+00 -.268E+01   -.124E-01 0.136E-02 0.279E-02
   -.381E+02 0.171E+02 0.424E+03   0.418E+02 -.173E+02 -.425E+03   -.453E+01 -.152E+00 0.943E+00   0.585E-01 -.134E-01 -.518E-02
   -.683E+02 -.151E+01 0.512E+02   0.687E+02 0.166E+01 -.541E+02   -.656E-01 -.182E+00 0.379E+01   -.164E-01 -.220E-02 -.131E-01
   0.683E+02 0.963E-01 0.339E+03   -.711E+02 0.718E+00 -.342E+03   0.263E+01 -.578E+00 0.307E+01   -.124E-04 0.433E-02 -.281E-02
   -.215E+03 -.193E+00 -.422E+03   0.218E+03 0.181E+00 0.424E+03   -.301E+01 0.874E-01 -.247E+01   -.707E-02 -.172E-02 0.873E-03
   0.614E+02 0.265E+02 -.326E+02   -.588E+02 -.280E+02 0.361E+02   -.262E+01 0.149E+01 -.364E+01   0.162E-01 -.763E-02 0.122E-01
   -.374E+02 0.157E+02 0.426E+03   0.357E+02 -.161E+02 -.430E+03   0.118E+01 0.577E+00 0.487E+01   0.110E+00 -.519E-01 -.503E-01
   -.106E+02 0.377E+01 0.202E+02   0.717E+01 -.374E+01 -.223E+02   0.252E+01 -.383E-01 0.306E+01   -.722E-02 -.707E-02 -.291E-01
   0.150E+03 -.993E+01 0.405E+03   -.152E+03 0.103E+02 -.408E+03   0.296E+01 -.543E+00 0.354E+01   -.290E-01 0.670E-02 -.554E-02
   0.610E+02 -.524E+00 -.436E+03   -.606E+02 0.444E+00 0.440E+03   0.285E+00 0.174E+00 -.472E+01   0.112E-01 -.265E-02 -.207E-02
   0.219E+03 0.103E+01 -.448E+03   -.220E+03 -.115E+01 0.453E+03   0.111E+01 0.203E+00 -.595E+01   0.818E-02 -.172E-02 0.516E-02
   0.137E+03 0.153E+01 -.195E+02   -.141E+03 -.239E+01 0.183E+02   0.406E+01 0.818E+00 0.142E+01   0.233E-01 -.807E-02 0.235E-02
   0.733E+02 -.146E+01 -.403E+03   -.777E+02 0.145E+01 0.402E+03   0.376E+01 -.161E-01 0.655E+00   0.108E-02 -.356E-03 -.318E-02
   0.145E+03 -.172E+02 0.246E+03   -.149E+03 0.183E+02 -.249E+03   0.411E+01 -.928E+00 0.292E+01   -.234E-01 -.735E-02 -.233E-02
   -.319E+02 -.180E+00 -.416E+03   0.312E+02 0.738E-01 0.419E+03   0.659E-01 0.164E+00 -.371E+01   -.653E-02 -.950E-03 -.144E-02
   0.319E+02 0.980E+01 -.383E+02   -.313E+02 -.101E+02 0.416E+02   -.665E+00 0.358E+00 -.359E+01   -.124E-01 -.133E-01 0.104E-01
   -.204E+03 -.285E+01 0.451E+03   0.206E+03 0.271E+01 -.455E+03   -.194E+01 0.495E-01 0.461E+01   0.577E-02 -.745E-02 -.823E-02
   -.115E+03 -.961E+01 0.493E+02   0.118E+03 0.986E+01 -.476E+02   -.372E+01 -.201E+00 -.139E+01   0.134E-01 -.707E-03 -.725E-02
   -.203E+03 0.830E+01 -.229E+03   0.207E+03 -.841E+01 0.232E+03   -.323E+01 0.146E+00 -.277E+01   -.106E-01 -.417E-02 0.381E-02
   -.264E+02 0.114E+01 0.364E+03   0.295E+02 -.153E+01 -.362E+03   -.355E+01 0.671E+00 -.255E+01   0.444E-01 -.243E-01 0.168E-01
   -.714E+02 -.302E+00 0.539E+02   0.718E+02 0.264E+00 -.569E+02   -.157E+00 0.987E-01 0.387E+01   -.113E-01 -.523E-02 -.751E-02
   0.275E+02 -.833E+01 0.358E+03   -.258E+02 0.108E+02 -.361E+03   -.181E+01 -.220E+01 0.310E+01   -.145E-01 -.169E-01 0.417E-02
   -.211E+03 0.188E+01 -.423E+03   0.215E+03 -.192E+01 0.425E+03   -.284E+01 0.853E-01 -.266E+01   -.680E-02 -.216E-02 0.330E-02
   0.377E+02 -.244E+01 -.739E+02   -.326E+02 0.227E+01 0.746E+02   -.504E+01 0.110E+00 -.640E+00   0.124E-01 -.481E-02 0.220E-01
   -.500E+02 0.139E+01 0.447E+03   0.490E+02 -.107E+01 -.452E+03   0.723E+00 -.326E+00 0.500E+01   0.369E-01 -.309E-01 -.814E-02
   -.138E+02 0.159E+01 0.118E+02   0.105E+02 -.164E+01 -.139E+02   0.246E+01 0.748E-01 0.296E+01   -.427E-02 -.740E-02 -.131E-01
   0.170E+03 0.145E+02 0.416E+03   -.174E+03 -.148E+02 -.419E+03   0.407E+01 0.148E+00 0.258E+01   -.218E-01 -.792E-02 -.425E-02
   0.605E+02 -.307E+01 -.433E+03   -.600E+02 0.273E+01 0.438E+03   0.533E+00 0.644E+00 -.491E+01   0.999E-02 -.808E-03 0.662E-03
   0.214E+03 0.250E+01 -.447E+03   -.215E+03 -.246E+01 0.452E+03   0.909E+00 -.585E-01 -.561E+01   0.858E-02 -.333E-03 0.603E-02
   0.130E+03 -.842E+01 -.674E+00   -.134E+03 0.886E+01 -.674E+00   0.374E+01 -.478E+00 0.168E+01   0.242E-01 0.710E-02 0.183E-02
   0.740E+02 0.161E+00 -.398E+03   -.784E+02 -.155E+00 0.398E+03   0.377E+01 -.341E-01 0.749E+00   0.166E-02 0.366E-02 -.693E-02
   0.143E+03 -.883E+01 0.264E+03   -.147E+03 0.907E+01 -.267E+03   0.412E+01 -.291E+00 0.347E+01   -.321E-01 0.558E-02 -.104E-03
   -.304E+02 -.304E+00 -.416E+03   0.298E+02 0.338E+00 0.418E+03   -.241E-01 -.941E-01 -.369E+01   -.796E-02 0.301E-02 -.358E-02
   -.550E+02 0.204E+00 -.144E+03   0.575E+02 -.108E+01 0.146E+03   -.234E+01 0.816E+00 -.241E+01   -.109E-01 0.361E-02 0.226E-01
   -.223E+03 -.131E+02 0.419E+03   0.227E+03 0.135E+02 -.422E+03   -.351E+01 -.701E+00 0.313E+01   -.729E-02 0.619E-01 -.207E-01
   -.108E+03 0.582E+01 0.664E+02   0.109E+03 -.755E+01 -.633E+02   -.165E+01 0.160E+01 -.272E+01   0.196E-01 0.244E-01 -.250E-01
   -.180E+03 0.140E+02 -.238E+03   0.185E+03 -.140E+02 0.241E+03   -.287E+01 0.503E-01 -.305E+01   -.124E-01 -.185E-02 0.893E-02
   -.239E+02 -.738E+01 0.312E+03   0.263E+02 0.762E+01 -.309E+03   -.250E+01 -.121E+01 -.366E+01   0.413E-01 0.284E-01 0.155E-01
   -.699E+02 0.106E+00 0.573E+02   0.702E+02 -.209E+00 -.602E+02   0.109E+00 0.180E+00 0.375E+01   -.130E-01 0.199E-02 -.633E-02
   0.357E+02 0.573E+01 0.373E+03   -.346E+02 -.739E+01 -.375E+03   -.151E+01 0.100E+01 0.251E+01   0.545E-02 -.746E-02 0.242E-02
   -.208E+03 -.366E+00 -.425E+03   0.211E+03 0.337E+00 0.428E+03   -.256E+01 0.817E-01 -.297E+01   -.794E-02 0.195E-02 0.317E-02
   0.351E+02 -.116E+02 0.610E+01   -.309E+02 0.119E+02 -.591E+01   -.402E+01 -.496E-01 -.551E+00   0.249E-01 0.862E-02 0.137E-01
   -.423E+02 0.859E+00 0.459E+03   0.413E+02 -.181E+01 -.463E+03   0.892E+00 0.102E+01 0.547E+01   0.320E-01 0.221E-01 -.500E-02
   -.983E+01 -.311E+01 0.122E+02   0.657E+01 0.312E+01 -.143E+02   0.238E+01 -.326E-01 0.296E+01   -.526E-02 0.575E-02 -.122E-01
   0.169E+03 -.169E+02 0.392E+03   -.173E+03 0.180E+02 -.394E+03   0.436E+01 -.106E+01 0.199E+01   -.410E-01 -.147E-01 -.176E-02
   0.568E+02 0.206E+01 -.430E+03   -.561E+02 -.190E+01 0.434E+03   0.833E-01 -.313E+00 -.443E+01   0.127E-01 0.255E-02 -.229E-02
 -----------------------------------------------------------------------------------------------
   -.570E+01 0.601E+01 0.208E+02   0.824E-12 -.191E-12 0.114E-12   0.521E+01 -.592E+01 -.202E+02   0.504E+00 -.676E-01 -.638E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     13.63776      0.01485     13.71628         0.202235      0.383653     -0.200523
     19.44929      1.92791     13.40509         0.226555      0.077430      0.365796
      4.17937      2.09395      7.49602        -0.587822     -1.398729      0.020553
     12.58542      1.96489     10.47822         0.345676     -0.204953     -0.406715
     21.54307      0.01485     16.24398         0.471844      0.244182     -0.396300
      6.81490      0.08094     12.02427         0.111912     -0.123646     -0.131164
     10.35791      1.92791     14.27863        -1.437816     -0.060112      0.996648
     17.25891      0.01485     16.28676         0.547122      0.014326     -0.642936
      2.37414     15.18579     11.22497        -0.211861      0.201753     -0.151961
     15.98167     15.12695      9.80275         0.001937      0.365427     -0.464526
     23.73368      1.92791     13.36231        -1.487274      0.810296     -0.422197
      9.10567      2.43101      7.91569        -0.086418     -0.839067      0.084761
     13.63136      3.84098     13.71628         0.529124     -0.011241     -0.226848
     19.44288      5.75404     13.40509         0.220508     -0.041377      0.319757
      4.62184      6.03856      7.99586        -0.585677     -0.443914      0.266282
     12.78590      5.73071     10.29426         0.236068     -0.132333     -0.199782
     21.53667      3.84098     16.24398         0.543244     -0.109373     -0.442289
      6.70464      3.46784     10.90412        -0.106427      0.122921     -0.224616
     10.35150      5.75404     14.27863        -1.453692      0.019070      1.195764
     17.25251      3.84098     16.28676         0.571797     -0.000415     -0.668595
      1.77129      3.68188     10.54268         0.405422     -0.079969     -0.946537
     16.21198      3.69449      9.34207         0.740581     -0.335153     -1.078843
     23.72728      5.75404     13.36231        -0.934156     -0.269024      0.117221
      8.81085      6.23495      8.27514         0.517364     -0.756647     -0.022516
     13.62495      7.66710     13.71628         0.578671     -0.146931     -0.267034
     19.43648      9.58017     13.40509         0.161387     -0.052574      0.334541
      4.05041      9.67065      8.11213         0.715729      0.213176      0.190213
     12.69406      9.47956     10.37010         0.463402      0.420973     -0.224818
     21.53026      7.66710     16.24398         0.458942     -0.075294     -0.437250
      6.57893      7.71009     10.96838         0.082514      0.025690     -0.009265
     10.34509      9.58017     14.27863        -1.578320      0.091136      0.997622
     17.24610      7.66710     16.28676         0.531095      0.002380     -0.650354
      2.15610      7.58245     10.82700        -0.085991     -0.158785     -0.106451
     16.19579      7.70027      9.79341         0.614034     -0.605457     -0.607133
     23.72087      9.58017     13.36231        -1.027675     -0.284952     -0.139108
      9.37665      9.68446      6.92559         0.611676      0.525294      1.469261
     13.61855     11.49323     13.71628         0.121349     -0.281685      0.092804
     19.43007     13.40630     13.40509         0.209362      0.038361      0.298944
      4.73115     13.31378      7.97395        -0.564133      1.523267     -0.064853
     12.67607     13.38559     10.04698         0.481335     -0.030122     -0.627411
     21.52386     11.49323     16.24398         0.355064     -0.065231     -0.424167
      6.50358     11.58489     10.81251        -0.054165     -0.190979     -0.334533
     10.33869     13.40630     14.27863        -1.458031     -0.053925      1.093662
     17.23970     11.49323     16.28676         0.549505      0.033411     -0.643493
      2.31762     11.59977     10.97882        -0.200860     -0.123149      0.069296
     16.18666     11.37634      9.71287        -0.189131      0.152268     -0.278791
     23.71447     13.40630     13.36231        -1.422316     -0.361489      0.135330
      8.62422     13.41013      7.81232         1.515910      2.323070     -0.621290
      9.78297      0.01485     15.96867         0.004870     -0.092246     -1.164125
     11.67808     15.26178     12.15041         0.019911      0.023139      0.327192
     15.72061      1.92791     15.92727        -0.652512     -0.028285      0.037452
      0.01450      2.02465     10.60338        -0.124821     -0.175799      0.281498
     19.59829      1.92791     16.06941        -0.612336     -0.044816     -1.039050
      5.21749      1.38440     10.62155        -0.099285      0.222641     -0.128966
     16.56599      2.37120      7.23818        -0.178404      0.239108      1.395245
     14.62408      1.92207     11.82727        -0.129438      0.038466      0.168452
      1.43113      0.01485     13.72203         1.848718     -0.056411      0.245940
     10.66130     14.76791      6.92628        -1.574927     -0.694930      1.003855
     21.39431      0.01485     13.57966         0.302621     -0.073582      0.806878
      6.69703      0.61880      6.86257         0.084700     -0.026532      0.426598
     23.27308      1.92791     16.03031         0.459290     -0.058324      0.220467
      8.53547      1.76061     11.35865         0.201462     -0.012653     -0.191603
     13.80566      0.01204      8.60387        -0.010674     -0.059655      0.432146
     17.71928      0.01485     13.61899        -0.938312     -0.056206      0.873486
      2.85191     15.24947      7.19303         0.957670      0.680139      0.413324
     12.53455      1.92791     15.28626         1.027118     -0.239191     -0.139792
      9.77657      3.84098     15.96867         0.070175      0.048274     -1.190199
     11.64754      3.82657     12.19306         0.017338      0.063524      0.211063
     15.71421      5.75404     15.92727        -0.642614     -0.008689      0.040019
      0.37521      5.74901     10.40809        -0.102293      0.154418      0.155992
     19.59188      5.75404     16.06941        -0.612416      0.022576     -1.024093
      4.51236      5.40775     10.30736         0.076188      0.068067     -0.054175
     17.10491      5.73241      8.23782        -0.444481      0.576427      0.577629
     14.72452      5.70917     11.81398        -0.186501      0.056286      0.158432
      1.42472      3.84098     13.72203         1.060563      0.069060      0.018617
     10.66459      4.46091      7.94949        -0.762253     -0.274167     -0.032410
     21.38790      3.84098     13.57966         0.323621     -0.036628      0.820818
      7.06654      3.79054      8.41711        -0.208292      0.240682      0.156373
     23.26668      5.75404     16.03031         0.566786      0.072777     -0.229237
      8.61837      6.12324     10.75967        -0.033689      0.052834     -0.186446
     13.79502      3.85267      8.78953        -0.421476      0.039985      0.086489
     17.71287      3.84098     13.61899        -0.906822     -0.022184      0.916265
      1.99619      3.53666      7.77569         0.770631     -0.139105      0.801126
     12.52815      5.75404     15.28626         0.757684      0.090782     -0.243434
      9.77016      7.66710     15.96867         0.095399      0.078216     -1.214418
     11.69032      7.71186     12.17469        -0.031208     -0.057217      0.294244
     15.70780      9.58017     15.92727        -0.646094     -0.030992      0.055901
      0.54940      9.44680     10.49994         0.001499      0.116838      0.124277
     19.58548      9.58017     16.06941        -0.565548      0.055956     -1.033056
      4.35881      9.59172     10.59882        -0.072048      0.003542     -0.243749
     16.92575      9.51888      8.20835         0.000520     -0.100895      0.187791
     14.77810      9.55902     11.72987        -0.339813      0.041570      0.325197
      1.41832      7.66710     13.72203         1.208309      0.029332      0.151648
     10.57456      8.09419      8.36762        -0.415913      0.256641     -0.579131
     21.38150      7.66710     13.57966         0.265850      0.055624      0.890587
      6.37764      7.85814      8.44302        -0.054127      0.237252      0.023110
     23.26027      9.58017     16.03031         0.637150      0.047730     -0.229822
      8.10116      9.73675     11.15970         0.034888     -0.065013      0.016780
     13.91358      7.62397      8.80676        -0.257370     -0.035261      0.049747
     17.70646      7.66710     13.61899        -0.895644      0.015914      0.891420
      2.53184      7.61317      8.16524        -0.137050     -0.224770      0.022624
     12.52174      9.58017     15.28626         1.002654      0.307257     -0.172361
      9.76375     11.49323     15.96867         0.056247     -0.020924     -1.150260
     11.77584     11.54724     12.10144        -0.037298     -0.036366      0.329621
     15.70140     13.40630     15.92727        -0.635056     -0.024594      0.058082
      0.61258     13.53217     10.56799         0.032776     -0.051589      0.077266
     19.57907     13.40630     16.06941        -0.615374     -0.057009     -1.030895
      4.04142     13.49609     11.87149         0.136235     -0.060566     -0.114805
     17.19987     13.39756      8.54590        -0.189413     -0.244773      0.016197
     14.77721     13.51889     11.42844        -0.173524     -0.112928      0.380408
      1.41191     11.49323     13.72203         1.344797      0.069273      0.173536
     10.10208     11.53160      8.48333        -0.071747     -0.946522     -0.783458
     21.37509     11.49323     13.57966         0.342530      0.078668      0.858003
      6.54677     11.42218      8.20052        -0.461178     -0.669953      0.279032
     23.25387     13.40630     16.03031         0.761057      0.054528     -0.358604
      8.12567     13.56311     10.87610         0.204540      0.271106     -0.348829
     13.87929     11.46579      8.60322        -0.067102      0.086193      0.606406
     17.70006     11.49323     13.61899        -0.893841     -0.018444      0.894547
      2.65261     11.81695      8.31111         0.110148      0.092704     -0.212326
     12.51534     13.40630     15.28626         0.767348     -0.151859     -0.172695
 -----------------------------------------------------------------------------------
    total drift:                                0.016468      0.021094      0.002771


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -506.99028236 eV

  energy  without entropy=     -506.55466116  energy(sigma->0) =     -506.77247176
 


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


    POTLOK:  cpu time      0.4042: real time      0.4122


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


 stress matrix after NEB project (eV)
     52.56768     -1.59719      9.73272
     -1.59719     20.66642     -0.71082
      9.73272     -0.71082    -54.63573
  FORCES: max atom, RMS     2.842647    0.587244
  FORCE total and by dimension    6.432932    2.323070
  Stress total and by dimension   79.819109   54.635734
     LOOP+:  cpu time   1097.9867: real time   1100.7242
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    87653. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      26574. kBytes
   fftplans  :       3775. kBytes
   grid      :       5245. kBytes
   one-center:         64. kBytes
   wavefun   :      21995. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     1148.195
                            User time (sec):     1117.577
                          System time (sec):       30.619
                         Elapsed time (sec):     1157.037
  
                   Maximum memory used (kb):      438468.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       156055
                          Major page faults:           20
                 Voluntary context switches:        21691
