 vasp.6.3.0 20Jan22 (build Apr 09 2022 21:51:27) complex                        
  
 executed on             LinuxIFC date 2023.01.29  00:45:33
 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
   ISMEAR = 0
   LCHARG = T
   LWAVE = F

 POTCAR:    PAW_PBE Cd 06Sep2000                  
 POTCAR:    PAW_PBE S 06Sep2000                   
 POTCAR:    PAW_PBE Cd 06Sep2000                  
   VRHFIN =Cd : s2 d10                                                                              
   LEXCH  = PE                                                                                      
   EATOM  =  1293.1815 eV,   95.0462 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Cd 06Sep2000                                                                    
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    2.000    partial core radius                                                         
   POMASS =  112.411; ZVAL   =   12.000    mass and valenz                                          
   RCORE  =    2.300    outmost cutoff radius                                                       
   RWIGS  =    2.980; RWIGS  =    1.577    wigner-seitz radius (au A)                               
   ENMAX  =  274.336; ENMIN  =  205.752 eV                                                          
   RCLOC  =    2.054    cutoff for local pot                                                        
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  456.106                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    2.358    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    2.450    radius for radial grids                                                     
   RDEPT  =    1.955    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
   12 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50    -26519.7817   2.0000                                                             
     2  0  0.50     -3936.9612   2.0000                                                             
     2  1  1.50     -3532.2230   6.0000                                                             
     3  0  0.50      -733.7908   2.0000                                                             
     3  1  1.50      -601.0792   6.0000                                                             
     3  2  2.50      -393.5307  10.0000                                                             
     4  0  0.50      -105.8977   2.0000                                                             
     4  1  1.50       -66.9488   6.0000                                                             
     4  2  2.50       -11.7331  10.0000                                                             
     5  0  0.50        -5.6592   2.0000                                                             
     5  1  0.50        -1.3606   0.0000                                                             
     4  3  2.50        -1.3606   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     2    -11.7331479     23  2.300                                                                 
     2    -13.0937305     23  2.300                                                                 
     0     -5.6591502     23  2.300                                                                 
     0     -1.5561433     23  2.300                                                                 
     1     -2.7211652     23  2.300                                                                 
     1      8.3548275     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=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  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=           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  =           6
   number of lm-projection operators is LMMAX =          18
 
 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 Cd 06Sep2000                  :
 energy of atom  1       EATOM=-1293.1815
 kinetic energy error for atom=    0.0084 (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\(10)
  positions in direct lattice
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

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

 CHAIN: initializing optimizer
 
 OPT: Using VASP Dynamics algorithm
 CHAIN: Read ICHAIN            0
 
 POSCAR: Layer\(10)
  positions in direct lattice
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.005  0.750  0.025-  40 2.56  70 2.56  37 2.72
   2  0.086  0.723  0.152-  41 2.57  47 2.59  38 2.60  40 2.64
   3  0.002  0.731  0.279-  72 2.53  42 2.55  41 2.64  39 2.71
   4  0.088  0.250  0.066-  43 2.56  37 2.56  38 2.62  40 2.72
   5  0.003  0.229  0.192-  68 2.55  38 2.57  39 2.63  41 2.65   6 3.69  36 3.76
   6  0.085  0.172  0.300-  42 2.46  39 2.53  45 2.58   5 3.69  11 3.75
   7  0.172  0.750  0.025-  46 2.56  40 2.56  43 2.72
   8  0.254  0.719  0.150-  47 2.58  53 2.58  44 2.59  46 2.62
   9  0.169  0.724  0.273-  42 2.52  48 2.57  47 2.59  45 2.70
  10  0.255  0.250  0.066-  43 2.56  49 2.56  44 2.62  46 2.72
  11  0.170  0.227  0.192-  38 2.55  44 2.56  47 2.64  45 2.64  12 3.69   6 3.75
  12  0.254  0.171  0.299-  48 2.48  45 2.54  51 2.54  11 3.69  17 3.71
  13  0.338  0.750  0.025-  52 2.56  46 2.56  49 2.72
  14  0.423  0.722  0.151-  59 2.57  53 2.59  50 2.60  52 2.63
  15  0.336  0.719  0.274-  54 2.55  48 2.56  53 2.59  51 2.69
  16  0.422  0.250  0.066-  49 2.56  55 2.56  50 2.62  52 2.72
  17  0.338  0.224  0.191-  50 2.55  44 2.56  53 2.64  51 2.65  12 3.71  18 3.76
  18  0.423  0.173  0.301-  54 2.49  57 2.51  51 2.57  23 3.72  17 3.76
  19  0.505  0.750  0.025-  58 2.56  52 2.56  55 2.72
  20  0.589  0.726  0.153-  65 2.57  59 2.60  56 2.61  58 2.66
  21  0.507  0.724  0.279-  60 2.51  54 2.60  59 2.64  57 2.69
  22  0.588  0.250  0.066-  61 2.56  55 2.56  56 2.62  58 2.72
  23  0.506  0.227  0.192-  56 2.55  50 2.57  57 2.63  59 2.65  18 3.72  24 3.78
  24  0.589  0.179  0.303-  60 2.46  63 2.53  57 2.57  29 3.75  23 3.78
  25  0.672  0.750  0.025-  64 2.56  58 2.56  61 2.72
  26  0.755  0.729  0.153-  65 2.58  71 2.58  62 2.61  64 2.67
  27  0.672  0.738  0.281-  66 2.53  60 2.54  65 2.66  63 2.71
  28  0.755  0.250  0.066-  61 2.56  67 2.56  62 2.62  64 2.72
  29  0.672  0.232  0.194-  62 2.56  56 2.58  63 2.61  65 2.65  24 3.75
  30  0.751  0.193  0.313-  66 2.48  63 2.56  69 2.61
  31  0.838  0.750  0.025-  70 2.56  64 2.56  67 2.72
  32  0.920  0.725  0.152-  71 2.57  41 2.58  68 2.60  70 2.65
  33  0.838  0.737  0.281-  66 2.53  72 2.55  71 2.65  69 2.72
  34  0.922  0.250  0.066-  67 2.56  37 2.56  68 2.63  70 2.72
  35  0.836  0.233  0.196-  62 2.56  68 2.59  69 2.63  71 2.65  36 3.66
  36  0.919  0.179  0.302-  72 2.46  69 2.54  39 2.56  35 3.66   5 3.76
  37  0.005  0.373  0.025-   4 2.56  34 2.56   1 2.72
  38  0.087  0.364  0.155-  11 2.55   5 2.57   2 2.60   4 2.62
  39  0.003  0.356  0.280-   6 2.53  36 2.56   5 2.63   3 2.71
  40  0.088  0.873  0.066-   1 2.56   7 2.56   2 2.64   4 2.72
  41  0.004  0.863  0.191-   2 2.57  32 2.58   3 2.64   5 2.65
  42  0.088  0.838  0.316-   6 2.46   9 2.52   3 2.55
  43  0.172  0.373  0.025-   4 2.56  10 2.56   7 2.72
  44  0.254  0.360  0.155-  17 2.56  11 2.56   8 2.59  10 2.62
  45  0.170  0.351  0.280-  12 2.54   6 2.58  11 2.64   9 2.70
  46  0.255  0.873  0.066-   7 2.56  13 2.56   8 2.62  10 2.72
  47  0.171  0.862  0.188-   8 2.58   2 2.59   9 2.59  11 2.64
  48  0.253  0.836  0.316-  12 2.48  15 2.56   9 2.57
  49  0.338  0.373  0.025-  16 2.56  10 2.56  13 2.72
  50  0.422  0.362  0.155-  17 2.55  23 2.57  14 2.60  16 2.62
  51  0.338  0.348  0.281-  12 2.54  18 2.57  17 2.65  15 2.69
  52  0.422  0.873  0.066-  13 2.56  19 2.56  14 2.63  16 2.72
  53  0.338  0.859  0.189-   8 2.58  15 2.59  14 2.59  17 2.64
  54  0.418  0.834  0.316-  18 2.49  15 2.55  21 2.60
  55  0.505  0.373  0.025-  22 2.56  16 2.56  19 2.72
  56  0.588  0.365  0.154-  23 2.55  29 2.58  20 2.61  22 2.62
  57  0.505  0.352  0.280-  18 2.51  24 2.57  23 2.63  21 2.69
  58  0.588  0.873  0.066-  19 2.56  25 2.56  20 2.66  22 2.72
  59  0.504  0.861  0.192-  14 2.57  20 2.60  21 2.64  23 2.65
  60  0.587  0.845  0.321-  24 2.46  21 2.51  27 2.54
  61  0.672  0.373  0.025-  22 2.56  28 2.56  25 2.72
  62  0.755  0.368  0.154-  29 2.56  35 2.56  26 2.61  28 2.62
  63  0.670  0.363  0.281-  24 2.53  30 2.56  29 2.61  27 2.71
  64  0.755  0.873  0.066-  25 2.56  31 2.56  26 2.67  28 2.72
  65  0.671  0.866  0.192-  20 2.57  26 2.58  29 2.65  27 2.66
  66  0.755  0.852  0.321-  30 2.48  33 2.53  27 2.53
  67  0.838  0.373  0.025-  34 2.56  28 2.56  31 2.72
  68  0.919  0.365  0.155-   5 2.55  35 2.59  32 2.60  34 2.63
  69  0.836  0.361  0.283-  36 2.54  30 2.61  35 2.63  33 2.72
  70  0.922  0.873  0.066-  31 2.56   1 2.56  32 2.65  34 2.72
  71  0.838  0.866  0.192-  32 2.57  26 2.58  33 2.65  35 2.65
  72  0.922  0.848  0.323-  36 2.46   3 2.53  33 2.55
 
  Warning from LATTYP: Monoclinic adjustment (A1->A3, A2->A1, A3->A2)!
  LATTYP: Found a simple monoclinic cell.
 ALAT       =     7.2255504572
 B/A-ratio  =     3.8751372876
 C/A-ratio  =     3.5158472165
 COS(beta)  =    -0.0001026263
  
  Lattice vectors:
  
 A1 = (  -0.0007415312,   7.2255504191,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000,  28.0000000000)
 A3 = (  25.4039314627,   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 :    5139.6069

  direct lattice vectors                    reciprocal lattice vectors
    25.403931463  0.000000000  0.000000000     0.039363986  0.000004040  0.000000000
    -0.000741531  7.225550419  0.000000000     0.000000000  0.138397761  0.000000000
     0.000000000  0.000000000 28.000000000     0.000000000  0.000000000  0.035714286

  length of vectors
    25.403931463  7.225550457 28.000000000     0.039363986  0.138397761  0.035714286

  position of ions in fractional coordinates (direct lattice)
     0.004920000  0.749840021  0.025340000
     0.086094364  0.723270830  0.151516273
     0.002174092  0.730516740  0.279057130
     0.088249996  0.249840006  0.065700002
     0.002635989  0.229229100  0.192077594
     0.084676200  0.172178005  0.299932272
     0.171580002  0.749840021  0.025340000
     0.254291097  0.718922694  0.150274731
     0.169227665  0.723862148  0.273213073
     0.254909992  0.249840006  0.065700002
     0.169990800  0.226840191  0.191545947
     0.253522147  0.171456545  0.298584829
     0.338250011  0.749840021  0.025340000
     0.422548973  0.721733111  0.151216573
     0.336097634  0.719042123  0.273684806
     0.421579987  0.249840006  0.065700002
     0.338380061  0.224289295  0.191487362
     0.422926618  0.172803820  0.300923411
     0.504920006  0.749840021  0.025340000
     0.588821755  0.725684949  0.152655920
     0.506627740  0.724471043  0.278887043
     0.588249981  0.249840006  0.065700002
     0.505767279  0.227114641  0.192074187
     0.589184167  0.178508013  0.303272576
     0.671580017  0.749840021  0.025340000
     0.754773196  0.728869375  0.153344950
     0.671722098  0.738195612  0.280691801
     0.754909992  0.249840006  0.065700002
     0.672368200  0.232273545  0.193706831
     0.750851201  0.192599728  0.313304785
     0.838249981  0.749840021  0.025340000
     0.920262602  0.725301011  0.152423097
     0.838182066  0.737402294  0.280718008
     0.921580017  0.249840006  0.065700002
     0.836116371  0.232511300  0.195666085
     0.918531558  0.179197389  0.301863108
     0.004920000  0.373160005  0.025340000
     0.086852181  0.363576457  0.154544347
     0.002756663  0.355656875  0.280215903
     0.088249996  0.873160005  0.065700002
     0.003880471  0.863142521  0.191039082
     0.088393072  0.837696525  0.316477418
     0.171580002  0.373160005  0.025340000
     0.254379461  0.360488251  0.154944852
     0.169891583  0.350634398  0.280321992
     0.254909992  0.873160005  0.065700002
     0.171107287  0.861704510  0.187817919
     0.252950747  0.835553870  0.315965026
     0.338250011  0.373160005  0.025340000
     0.421539790  0.361950232  0.154717012
     0.337815140  0.347536172  0.280506727
     0.421579987  0.873160005  0.065700002
     0.337693227  0.859019280  0.188576070
     0.418378959  0.833804607  0.316422232
     0.504920006  0.373160005  0.025340000
     0.588472516  0.365097042  0.154484034
     0.504653463  0.352241142  0.280378520
     0.588249981  0.873160005  0.065700002
     0.504433120  0.860923214  0.191501529
     0.587153816  0.845133754  0.320838945
     0.671580017  0.373160005  0.025340000
     0.754753444  0.367897495  0.154334828
     0.670094721  0.363288727  0.280716377
     0.754909992  0.873160005  0.065700002
     0.671230081  0.866100207  0.191795672
     0.755037128  0.851537926  0.320672926
     0.838249981  0.373160005  0.025340000
     0.919413934  0.364930801  0.154739935
     0.835557211  0.360764981  0.283492582
     0.921580017  0.873160005  0.065700002
     0.838171685  0.866032182  0.192131078
     0.921521246  0.848331414  0.322517547

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

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

 
 
 KPOINTS: Auto                                    

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    3    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.039363986  0.000004040  0.000000000     1.000000000 -0.000000000  0.000000000
     0.000000000  0.046132587  0.000000000     0.000000000  0.333333333  0.000000000
     0.000000000  0.000000000  0.035714286     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.039363986  0.046132587  0.035714286

  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  0.333333  0.000000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000  0.046133  0.000000      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      2   k-points in BZ     NKDIM =      2   number of bands    NBANDS=    400
   number of dos      NEDOS =    301   number of ions     NIONS =     72
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = 840000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   7110
   dimension x,y,z NGX =   140 NGY =   40 NGZ =  150
   dimension x,y,z NGXF=   280 NGYF=   80 NGZF=  300
   support grid    NGXF=   280 NGYF=   80 NGZF=  300
   ions per type =              36  36
   NGX,Y,Z   is equivalent  to a cutoff of   9.16,  9.20,  8.91 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  18.32, 18.41, 17.81 a.u.

 SYSTEM =  qvasp                                   
 POSCAR =  Layer\(10)                              

 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.  43.94 12.50 48.43*2*pi/ulx,y,z
   ENINI  =  450.0     initial cutoff
   ENAUG  =  456.1 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=  -0.147E-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 = 112.41 32.07
  Ionic Valenz
   ZVAL   =  12.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00
   NELECT =     648.0000    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     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.63E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      71.38       481.72
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.820899  1.551275  9.168634  0.673876
  Thomas-Fermi vector in A             =   1.931963
 
 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 =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           76
 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 :     5139.61
      direct lattice vectors                 reciprocal lattice vectors
    25.403931463  0.000000000  0.000000000     0.039363986  0.000004040  0.000000000
    -0.000741531  7.225550419  0.000000000     0.000000000  0.138397761  0.000000000
     0.000000000  0.000000000 28.000000000     0.000000000  0.000000000  0.035714286

  length of vectors
    25.403931463  7.225550457 28.000000000     0.039363986  0.138397761  0.035714286


 
 k-points in units of 2pi/SCALE and weight: Auto                                    
   0.00000000  0.00000000  0.00000000       0.333
   0.00000000  0.04613259  0.00000000       0.667
 
 k-points in reciprocal lattice and weights: Auto                                    
   0.00000000  0.00000000  0.00000000       0.333
   0.00000000  0.33333333  0.00000000       0.667
 
 position of ions in fractional coordinates (direct lattice) 
   0.00492000  0.74984002  0.02534000
   0.08609436  0.72327083  0.15151627
   0.00217409  0.73051674  0.27905713
   0.08825000  0.24984001  0.06570000
   0.00263599  0.22922910  0.19207759
   0.08467620  0.17217801  0.29993227
   0.17158000  0.74984002  0.02534000
   0.25429110  0.71892269  0.15027473
   0.16922766  0.72386215  0.27321307
   0.25490999  0.24984001  0.06570000
   0.16999080  0.22684019  0.19154595
   0.25352215  0.17145654  0.29858483
   0.33825001  0.74984002  0.02534000
   0.42254897  0.72173311  0.15121657
   0.33609763  0.71904212  0.27368481
   0.42157999  0.24984001  0.06570000
   0.33838006  0.22428929  0.19148736
   0.42292662  0.17280382  0.30092341
   0.50492001  0.74984002  0.02534000
   0.58882175  0.72568495  0.15265592
   0.50662774  0.72447104  0.27888704
   0.58824998  0.24984001  0.06570000
   0.50576728  0.22711464  0.19207419
   0.58918417  0.17850801  0.30327258
   0.67158002  0.74984002  0.02534000
   0.75477320  0.72886938  0.15334495
   0.67172210  0.73819561  0.28069180
   0.75490999  0.24984001  0.06570000
   0.67236820  0.23227354  0.19370683
   0.75085120  0.19259973  0.31330478
   0.83824998  0.74984002  0.02534000
   0.92026260  0.72530101  0.15242310
   0.83818207  0.73740229  0.28071801
   0.92158002  0.24984001  0.06570000
   0.83611637  0.23251130  0.19566608
   0.91853156  0.17919739  0.30186311
   0.00492000  0.37316001  0.02534000
   0.08685218  0.36357646  0.15454435
   0.00275666  0.35565687  0.28021590
   0.08825000  0.87316001  0.06570000
   0.00388047  0.86314252  0.19103908
   0.08839307  0.83769652  0.31647742
   0.17158000  0.37316001  0.02534000
   0.25437946  0.36048825  0.15494485
   0.16989158  0.35063440  0.28032199
   0.25490999  0.87316001  0.06570000
   0.17110729  0.86170451  0.18781792
   0.25295075  0.83555387  0.31596503
   0.33825001  0.37316001  0.02534000
   0.42153979  0.36195023  0.15471701
   0.33781514  0.34753617  0.28050673
   0.42157999  0.87316001  0.06570000
   0.33769323  0.85901928  0.18857607
   0.41837896  0.83380461  0.31642223
   0.50492001  0.37316001  0.02534000
   0.58847252  0.36509704  0.15448403
   0.50465346  0.35224114  0.28037852
   0.58824998  0.87316001  0.06570000
   0.50443312  0.86092321  0.19150153
   0.58715382  0.84513375  0.32083894
   0.67158002  0.37316001  0.02534000
   0.75475344  0.36789749  0.15433483
   0.67009472  0.36328873  0.28071638
   0.75490999  0.87316001  0.06570000
   0.67123008  0.86610021  0.19179567
   0.75503713  0.85153793  0.32067293
   0.83824998  0.37316001  0.02534000
   0.91941393  0.36493080  0.15473993
   0.83555721  0.36076498  0.28349258
   0.92158002  0.87316001  0.06570000
   0.83817169  0.86603218  0.19213108
   0.92152125  0.84833141  0.32251755
 
 position of ions in cartesian coordinates  (Angst):
   0.12443131  5.41800688  0.70952000
   2.18659899  5.22602985  4.24245564
   0.05468878  5.27838554  7.81359963
   2.24171159  1.80523156  1.83960006
   0.06679451  1.65630642  5.37817264
   2.15098072  1.24408086  8.39810361
   4.35825058  5.41800688  0.70952000
   6.45946049  5.19461218  4.20769247
   4.29851123  5.23030245  7.64996604
   6.47553070  1.80523156  1.83960006
   4.31826641  1.63904524  5.36328651
   6.44033211  1.23886791  8.36037522
   8.59232407  5.41800688  0.70952000
  10.73386997  5.21491898  4.23406403
   8.53766807  5.19547511  7.66317458
  10.70960383  1.80523156  1.83960006
   8.59601755  1.62061361  5.36164615
  10.74387068  1.24860272  8.42585550
  12.82639720  5.41800688  0.70952000
  14.95784938  5.24347319  4.27436576
  12.86979918  5.23470205  7.80883721
  14.94367694  1.80523156  1.83960006
  12.84830887  1.64102829  5.37807725
  14.96746183  1.28981865  8.49163213
  17.06021669  5.41800688  0.70952000
  19.17366607  5.26648242  4.29365860
  17.06383474  5.33386961  7.85937042
  19.17749643  1.80523156  1.83960006
  17.08062344  1.67830421  5.42379125
  19.07442964  1.39163904  8.77253397
  21.29428904  5.41800688  0.70952000
  23.37775024  5.24069902  4.26784672
  21.29257294  5.32813745  7.86010423
  23.41157033  1.80523156  1.83960006
  21.24047058  1.68002212  5.47865038
  23.33417986  1.29479977  8.45216703
   0.12471063  2.69628643  0.70952000
   2.20611726  2.62704002  4.32724173
   0.06976634  2.56981668  7.84604529
   2.24124937  6.30906164  1.83960006
   0.09793917  6.23667980  5.34909429
   2.24491036  6.05281847  8.86136770
   4.35852990  2.69628643  0.70952000
   6.46197109  2.60472603  4.33845587
   4.31565412  2.53352652  7.84901577
   6.47506849  6.30906164  1.83960006
   4.34615881  6.22628938  5.25890172
   6.42532385  6.03733662  8.84702072
   8.59260339  2.69628643  0.70952000
  10.70849952  2.61528965  4.33207632
   8.58157495  2.51114013  7.85418835
  10.70914162  6.30906164  1.83960006
   8.57809860  6.20688712  5.28012995
  10.62785212  6.02469723  8.85982249
  12.82667652  2.69628643  0.70952000
  14.94924474  2.63802708  4.32555295
  12.81992078  2.54513613  7.85059856
  14.94321472  6.30906164  1.83960006
  12.81394600  6.22064409  5.36204280
  14.91538860  6.10655655  8.98349045
  17.06049601  2.69628643  0.70952000
  19.17343196  2.65826190  4.32137517
  17.02277099  2.62496102  7.86005854
  19.17703422  6.30906164  1.83960006
  17.05124074  6.25805071  5.37027881
  19.18028000  6.15283022  8.97884194
  21.29456836  2.69628643  0.70952000
  23.35645797  2.63682590  4.33271817
  21.22617061  2.60672556  7.93779230
  23.41110811  6.30906164  1.83960006
  21.29221386  6.25755919  5.37967018
  23.40963351  6.12966140  9.03049132
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  111519
 k-point   2 :   0.0000 0.3333 0.0000  plane waves:  111361

 maximum and minimum number of plane-waves per node :      7068     6909

 maximum number of plane-waves:    111519
 maximum index in each direction: 
   IXMAX=   43   IYMAX=   12   IZMAX=   48
   IXMIN=  -43   IYMIN=  -12   IZMIN=  -48


 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    55798. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      12054. kBytes
   fftplans  :       3157. kBytes
   grid      :       4866. kBytes
   one-center:         77. kBytes
   wavefun   :       5644. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 87   NGY = 25   NGZ = 97
  (NGX  =280   NGY  = 80   NGZ  =300)
  gives a total of 210975 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     648.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          428 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.103
 Maximum number of real-space cells 2x 6x 2
 Maximum number of reciprocal cells 4x 1x 4

    FEWALD:  cpu time      0.0087: real time      0.0087


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


    POTLOK:  cpu time      0.4898: real time      0.4963
    SETDIJ:  cpu time      0.0127: real time      0.0128
     EDDAV:  cpu time      4.7915: real time      4.9101
       DOS:  cpu time      0.0445: real time      0.0448
    --------------------------------------------
      LOOP:  cpu time      5.3385: real time      5.4640

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.4819895E+04  (-0.2369352E+05)
 number of electron     648.0000000 magnetization 
 augmentation part      648.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       956.21996272
  Ewald energy   TEWEN  =    158794.14781533
  -Hartree energ DENC   =   -212529.65126630
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       617.70680941
  PAW double counting   =     50910.12673542   -49579.16223443
  entropy T*S    EENTRO =        -0.73916865
  eigenvalues    EBANDS =      -868.49556022
  atomic energy  EATOM  =     56519.74210853
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4819.89520179 eV

  energy without entropy =     4820.63437045  energy(sigma->0) =     4820.26478612


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




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


     EDDAV:  cpu time      5.5856: real time      5.6121
       DOS:  cpu time      0.0069: real time      0.0069
    --------------------------------------------
      LOOP:  cpu time      5.5926: real time      5.6191

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) :-0.4493811E+04  (-0.4334984E+04)
 number of electron     648.0000000 magnetization 
 augmentation part      648.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       956.21996272
  Ewald energy   TEWEN  =    158794.14781533
  -Hartree energ DENC   =   -212529.65126630
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       617.70680941
  PAW double counting   =     50910.12673542   -49579.16223443
  entropy T*S    EENTRO =        -0.08721720
  eigenvalues    EBANDS =     -5362.95813537
  atomic energy  EATOM  =     56519.74210853
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       326.08457809 eV

  energy without entropy =      326.17179530  energy(sigma->0) =      326.12818669


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




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


     EDDAV:  cpu time      5.1793: real time      5.1902
       DOS:  cpu time      0.0268: real time      0.0268
    --------------------------------------------
      LOOP:  cpu time      5.2061: real time      5.2170

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.5382144E+03  (-0.5315530E+03)
 number of electron     648.0000000 magnetization 
 augmentation part      648.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       956.21996272
  Ewald energy   TEWEN  =    158794.14781533
  -Hartree energ DENC   =   -212529.65126630
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       617.70680941
  PAW double counting   =     50910.12673542   -49579.16223443
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5901.25976460
  atomic energy  EATOM  =     56519.74210853
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -212.12983394 eV

  energy without entropy =     -212.12983394  energy(sigma->0) =     -212.12983394


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




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


     EDDAV:  cpu time      5.2983: real time      5.3095
       DOS:  cpu time      0.0037: real time      0.0037
    --------------------------------------------
      LOOP:  cpu time      5.3020: real time      5.3132

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.2277672E+02  (-0.2262699E+02)
 number of electron     648.0000000 magnetization 
 augmentation part      648.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       956.21996272
  Ewald energy   TEWEN  =    158794.14781533
  -Hartree energ DENC   =   -212529.65126630
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       617.70680941
  PAW double counting   =     50910.12673542   -49579.16223443
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5924.03648208
  atomic energy  EATOM  =     56519.74210853
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -234.90655141 eV

  energy without entropy =     -234.90655141  energy(sigma->0) =     -234.90655141


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




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


     EDDAV:  cpu time      5.4152: real time      5.4375
       DOS:  cpu time      0.0357: real time      0.0358
    CHARGE:  cpu time      0.1584: real time      0.1605
    MIXING:  cpu time      0.0078: real time      0.0078
    --------------------------------------------
      LOOP:  cpu time      5.6170: real time      5.6416

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) :-0.6666511E+00  (-0.6656151E+00)
 number of electron     647.9999823 magnetization 
 augmentation part      175.3441448 magnetization 

 Broyden mixing:
  rms(total) = 0.40370E+01    rms(broyden)= 0.40370E+01
  rms(prec ) = 0.41401E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       956.21996272
  Ewald energy   TEWEN  =    158794.14781533
  -Hartree energ DENC   =   -212529.65126630
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       617.70680941
  PAW double counting   =     50910.12673542   -49579.16223443
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5924.70313318
  atomic energy  EATOM  =     56519.74210853
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -235.57320251 eV

  energy without entropy =     -235.57320251  energy(sigma->0) =     -235.57320251


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




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


    POTLOK:  cpu time      0.3641: real time      0.3736
    SETDIJ:  cpu time      0.0127: real time      0.0135
     EDDAV:  cpu time      5.6409: real time      5.6647
       DOS:  cpu time      0.0170: real time      0.0170
    CHARGE:  cpu time      0.1460: real time      0.1480
    MIXING:  cpu time      0.0071: real time      0.0118
    --------------------------------------------
      LOOP:  cpu time      6.1878: real time      6.2286

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) : 0.2467551E+02  (-0.5156556E+01)
 number of electron     647.9999817 magnetization 
 augmentation part      178.3489100 magnetization 

 Broyden mixing:
  rms(total) = 0.32882E+01    rms(broyden)= 0.32882E+01
  rms(prec ) = 0.33015E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7188
  1.7188

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       956.21996272
  Ewald energy   TEWEN  =    158794.14781533
  -Hartree energ DENC   =   -212458.83333540
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       624.20050477
  PAW double counting   =     54582.43387078   -53219.50365015
  entropy T*S    EENTRO =        -0.00000484
  eigenvalues    EBANDS =     -6009.30496508
  atomic energy  EATOM  =     56519.74210853
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -210.89769334 eV

  energy without entropy =     -210.89768850  energy(sigma->0) =     -210.89769092


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




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


    POTLOK:  cpu time      0.3911: real time      0.4032
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      5.2501: real time      5.2587
       DOS:  cpu time      0.0048: real time      0.0048
    CHARGE:  cpu time      0.1525: real time      0.1525
    MIXING:  cpu time      0.0045: real time      0.0060
    --------------------------------------------
      LOOP:  cpu time      5.8151: real time      5.8373

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.6231380E+00  (-0.1900157E+01)
 number of electron     647.9999814 magnetization 
 augmentation part      179.3351703 magnetization 

 Broyden mixing:
  rms(total) = 0.14442E+01    rms(broyden)= 0.14442E+01
  rms(prec ) = 0.14508E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6976
  1.3344  2.0608

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       956.21996272
  Ewald energy   TEWEN  =    158794.14781533
  -Hartree energ DENC   =   -212499.54757113
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       628.89104583
  PAW double counting   =     60167.82476043   -58798.63309510
  entropy T*S    EENTRO =        -0.00048021
  eigenvalues    EBANDS =     -5978.91910178
  atomic energy  EATOM  =     56519.74210853
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -210.27455539 eV

  energy without entropy =     -210.27407518  energy(sigma->0) =     -210.27431528


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




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


    POTLOK:  cpu time      0.4569: real time      0.4584
    SETDIJ:  cpu time      0.0103: real time      0.0103
     EDDAV:  cpu time      5.1779: real time      5.1789
       DOS:  cpu time      0.0079: real time      0.0079
    CHARGE:  cpu time      0.1315: real time      0.1341
    MIXING:  cpu time      0.0063: real time      0.0072
    --------------------------------------------
      LOOP:  cpu time      5.7908: real time      5.7968

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.2107297E+00  (-0.3386468E+00)
 number of electron     647.9999816 magnetization 
 augmentation part      178.4793993 magnetization 

 Broyden mixing:
  rms(total) = 0.27840E+00    rms(broyden)= 0.27839E+00
  rms(prec ) = 0.28554E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5689
  2.2591  1.2238  1.2238

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       956.21996272
  Ewald energy   TEWEN  =    158794.14781533
  -Hartree energ DENC   =   -212538.32243350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       629.17898574
  PAW double counting   =     63530.98569469   -62166.00948233
  entropy T*S    EENTRO =        -0.00014507
  eigenvalues    EBANDS =     -5936.00633174
  atomic energy  EATOM  =     56519.74210853
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -210.06382564 eV

  energy without entropy =     -210.06368057  energy(sigma->0) =     -210.06375311


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




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


    POTLOK:  cpu time      0.3818: real time      0.3900
    SETDIJ:  cpu time      0.0107: real time      0.0107
     EDDAV:  cpu time      5.1005: real time      5.1017
       DOS:  cpu time      0.0083: real time      0.0083
    CHARGE:  cpu time      0.1432: real time      0.1432
    MIXING:  cpu time      0.0037: real time      0.0037
    --------------------------------------------
      LOOP:  cpu time      5.6483: real time      5.6577

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.6499504E-01  (-0.5590806E-01)
 number of electron     647.9999815 magnetization 
 augmentation part      178.7750901 magnetization 

 Broyden mixing:
  rms(total) = 0.11524E+00    rms(broyden)= 0.11524E+00
  rms(prec ) = 0.11808E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4202
  2.3238  1.2132  1.2132  0.9306

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       956.21996272
  Ewald energy   TEWEN  =    158794.14781533
  -Hartree energ DENC   =   -212522.75486492
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       629.44271612
  PAW double counting   =     64009.18551082   -62640.03520968
  entropy T*S    EENTRO =        -0.00039519
  eigenvalues    EBANDS =     -5955.94647433
  atomic energy  EATOM  =     56519.74210853
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -209.99883060 eV

  energy without entropy =     -209.99843542  energy(sigma->0) =     -209.99863301


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




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


    POTLOK:  cpu time      0.3661: real time      0.3768
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      5.1074: real time      5.1097
       DOS:  cpu time      0.0145: real time      0.0145
    CHARGE:  cpu time      0.1461: real time      0.1462
    MIXING:  cpu time      0.0127: real time      0.0129
    --------------------------------------------
      LOOP:  cpu time      5.6579: real time      5.6711

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1166121E-01  (-0.4420306E-02)
 number of electron     647.9999815 magnetization 
 augmentation part      178.7440644 magnetization 

 Broyden mixing:
  rms(total) = 0.82504E-01    rms(broyden)= 0.82504E-01
  rms(prec ) = 0.84545E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6063
  2.4122  2.4122  1.1139  1.1139  0.9791

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       956.21996272
  Ewald energy   TEWEN  =    158794.14781533
  -Hartree energ DENC   =   -212529.48173830
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       629.50989933
  PAW double counting   =     64090.37038629   -62721.69600897
  entropy T*S    EENTRO =        -0.00036537
  eigenvalues    EBANDS =     -5948.82255137
  atomic energy  EATOM  =     56519.74210853
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -210.01049182 eV

  energy without entropy =     -210.01012645  energy(sigma->0) =     -210.01030913


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




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


    POTLOK:  cpu time      0.4276: real time      0.4383
    SETDIJ:  cpu time      0.0116: real time      0.0121
     EDDAV:  cpu time      5.0130: real time      5.0333
       DOS:  cpu time      0.0337: real time      0.0337
    CHARGE:  cpu time      0.1430: real time      0.1430
    MIXING:  cpu time      0.0050: real time      0.0050
    --------------------------------------------
      LOOP:  cpu time      5.6340: real time      5.6654

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1778503E-01  (-0.1735507E-02)
 number of electron     647.9999815 magnetization 
 augmentation part      178.6993006 magnetization 

 Broyden mixing:
  rms(total) = 0.34978E-01    rms(broyden)= 0.34977E-01
  rms(prec ) = 0.36812E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5462
  2.1821  2.0268  2.0268  1.0912  1.0912  0.8592

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       956.21996272
  Ewald energy   TEWEN  =    158794.14781533
  -Hartree energ DENC   =   -212539.19689677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       629.48936304
  PAW double counting   =     63830.12538954   -62461.75825444
  entropy T*S    EENTRO =        -0.00033209
  eigenvalues    EBANDS =     -5938.79743270
  atomic energy  EATOM  =     56519.74210853
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -210.02827685 eV

  energy without entropy =     -210.02794476  energy(sigma->0) =     -210.02811081


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




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


    POTLOK:  cpu time      0.4515: real time      0.4708
    SETDIJ:  cpu time      0.0128: real time      0.0128
     EDDAV:  cpu time      5.3259: real time      5.3728
       DOS:  cpu time      0.0441: real time      0.0441
    CHARGE:  cpu time      0.2210: real time      0.2210
    MIXING:  cpu time      0.0057: real time      0.0057
    --------------------------------------------
      LOOP:  cpu time      6.0610: real time      6.1271

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.4334014E-02  (-0.4962911E-03)
 number of electron     647.9999815 magnetization 
 augmentation part      178.7103198 magnetization 

 Broyden mixing:
  rms(total) = 0.17478E-01    rms(broyden)= 0.17478E-01
  rms(prec ) = 0.18605E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5657
  2.4828  2.4828  1.8493  0.9951  0.9951  1.0774  1.0774

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       956.21996272
  Ewald energy   TEWEN  =    158794.14781533
  -Hartree energ DENC   =   -212544.00687633
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       629.61927828
  PAW double counting   =     63916.32983307   -62547.70306504
  entropy T*S    EENTRO =        -0.00038050
  eigenvalues    EBANDS =     -5934.38128692
  atomic energy  EATOM  =     56519.74210853
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -210.03261086 eV

  energy without entropy =     -210.03223037  energy(sigma->0) =     -210.03242062


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




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


    POTLOK:  cpu time      0.3936: real time      0.4032
    SETDIJ:  cpu time      0.0128: real time      0.0128
     EDDAV:  cpu time      5.1503: real time      5.1531
       DOS:  cpu time      0.0125: real time      0.0125
    CHARGE:  cpu time      0.1405: real time      0.1407
    MIXING:  cpu time      0.0052: real time      0.0052
    --------------------------------------------
      LOOP:  cpu time      5.7149: real time      5.7275

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.4885765E-02  (-0.1265314E-03)
 number of electron     647.9999815 magnetization 
 augmentation part      178.7035489 magnetization 

 Broyden mixing:
  rms(total) = 0.64092E-02    rms(broyden)= 0.64091E-02
  rms(prec ) = 0.78094E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5933
  3.2352  2.4658  1.4906  1.4906  1.0551  1.0551  1.0306  0.9237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       956.21996272
  Ewald energy   TEWEN  =    158794.14781533
  -Hartree energ DENC   =   -212548.32807467
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       629.62949404
  PAW double counting   =     63857.00660437   -62488.48397350
  entropy T*S    EENTRO =        -0.00037699
  eigenvalues    EBANDS =     -5929.97105644
  atomic energy  EATOM  =     56519.74210853
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -210.03749663 eV

  energy without entropy =     -210.03711964  energy(sigma->0) =     -210.03730813


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




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


    POTLOK:  cpu time      0.4371: real time      0.4375
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      5.1852: real time      5.1867
       DOS:  cpu time      0.0418: real time      0.0418
    CHARGE:  cpu time      0.1781: real time      0.1781
    MIXING:  cpu time      0.0063: real time      0.0063
    --------------------------------------------
      LOOP:  cpu time      5.8606: real time      5.8626

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.3307157E-02  (-0.6420606E-04)
 number of electron     647.9999815 magnetization 
 augmentation part      178.7044192 magnetization 

 Broyden mixing:
  rms(total) = 0.57823E-02    rms(broyden)= 0.57823E-02
  rms(prec ) = 0.63341E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5727
  3.2200  2.4488  1.7515  1.7515  1.1362  1.1362  0.9219  0.8943  0.8943

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       956.21996272
  Ewald energy   TEWEN  =    158794.14781533
  -Hartree energ DENC   =   -212551.58837505
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       629.64338828
  PAW double counting   =     63842.31589643   -62473.77112059
  entropy T*S    EENTRO =        -0.00038235
  eigenvalues    EBANDS =     -5926.75009707
  atomic energy  EATOM  =     56519.74210853
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -210.04080379 eV

  energy without entropy =     -210.04042143  energy(sigma->0) =     -210.04061261


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




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


    POTLOK:  cpu time      0.4569: real time      0.4689
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      4.9120: real time      4.9304
       DOS:  cpu time      0.0076: real time      0.0076
    CHARGE:  cpu time      0.1456: real time      0.1456
    MIXING:  cpu time      0.0064: real time      0.0064
    --------------------------------------------
      LOOP:  cpu time      5.5393: real time      5.5697

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.1819370E-02  (-0.2120763E-04)
 number of electron     647.9999815 magnetization 
 augmentation part      178.7039197 magnetization 

 Broyden mixing:
  rms(total) = 0.19672E-02    rms(broyden)= 0.19671E-02
  rms(prec ) = 0.27054E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5944
  3.5575  2.4074  2.4074  1.5551  1.0969  1.0969  0.9806  0.9806  1.0573  0.8047

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       956.21996272
  Ewald energy   TEWEN  =    158794.14781533
  -Hartree energ DENC   =   -212553.39953251
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       629.64434391
  PAW double counting   =     63847.99985275   -62479.47172648
  entropy T*S    EENTRO =        -0.00038433
  eigenvalues    EBANDS =     -5924.92506306
  atomic energy  EATOM  =     56519.74210853
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -210.04262316 eV

  energy without entropy =     -210.04223883  energy(sigma->0) =     -210.04243099


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




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


    POTLOK:  cpu time      0.3740: real time      0.3844
    SETDIJ:  cpu time      0.0117: real time      0.0119
     EDDAV:  cpu time      4.4196: real time      4.4291
       DOS:  cpu time      0.0388: real time      0.0388
    CHARGE:  cpu time      0.1435: real time      0.1436
    MIXING:  cpu time      0.0065: real time      0.0065
    --------------------------------------------
      LOOP:  cpu time      4.9941: real time      5.0143

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) :-0.1462400E-02  (-0.1318721E-04)
 number of electron     647.9999815 magnetization 
 augmentation part      178.7059048 magnetization 

 Broyden mixing:
  rms(total) = 0.14963E-02    rms(broyden)= 0.14963E-02
  rms(prec ) = 0.18817E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5941
  3.7219  2.4686  2.4686  1.5435  1.2558  1.2558  1.0600  1.0600  0.9113  0.8949
  0.8949

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       956.21996272
  Ewald energy   TEWEN  =    158794.14781533
  -Hartree energ DENC   =   -212555.28332511
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       629.64772792
  PAW double counting   =     63846.87800401   -62478.33939684
  entropy T*S    EENTRO =        -0.00038735
  eigenvalues    EBANDS =     -5923.05659475
  atomic energy  EATOM  =     56519.74210853
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -210.04408556 eV

  energy without entropy =     -210.04369821  energy(sigma->0) =     -210.04389188


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




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


    POTLOK:  cpu time      0.4348: real time      0.4472
    SETDIJ:  cpu time      0.0108: real time      0.0108
     EDDAV:  cpu time      4.2660: real time      4.2663
       DOS:  cpu time      0.0346: real time      0.0346
    CHARGE:  cpu time      0.2200: real time      0.2203
    MIXING:  cpu time      0.0065: real time      0.0065
    --------------------------------------------
      LOOP:  cpu time      4.9726: real time      4.9856

 eigenvalue-minimisations  :  1328
 total energy-change (2. order) :-0.6603082E-03  (-0.3377095E-05)
 number of electron     647.9999815 magnetization 
 augmentation part      178.7058188 magnetization 

 Broyden mixing:
  rms(total) = 0.15232E-02    rms(broyden)= 0.15232E-02
  rms(prec ) = 0.17266E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6694
  4.1600  2.5306  2.4780  2.4780  1.2471  1.2471  1.1171  1.1171  0.9787  0.9787
  0.8501  0.8501

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       956.21996272
  Ewald energy   TEWEN  =    158794.14781533
  -Hartree energ DENC   =   -212556.40330055
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       629.64924650
  PAW double counting   =     63848.89305573   -62480.35720179
  entropy T*S    EENTRO =        -0.00038739
  eigenvalues    EBANDS =     -5921.93604494
  atomic energy  EATOM  =     56519.74210853
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -210.04474586 eV

  energy without entropy =     -210.04435848  energy(sigma->0) =     -210.04455217


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




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


    POTLOK:  cpu time      0.4551: real time      0.4632
    SETDIJ:  cpu time      0.0138: real time      0.0138
     EDDAV:  cpu time      4.3805: real time      4.3814
       DOS:  cpu time      0.0069: real time      0.0069
    CHARGE:  cpu time      0.1720: real time      0.1722
    MIXING:  cpu time      0.0063: real time      0.0063
    --------------------------------------------
      LOOP:  cpu time      5.0347: real time      5.0438

 eigenvalue-minimisations  :  1328
 total energy-change (2. order) :-0.6404414E-03  (-0.4277485E-05)
 number of electron     647.9999815 magnetization 
 augmentation part      178.7057667 magnetization 

 Broyden mixing:
  rms(total) = 0.42313E-03    rms(broyden)= 0.42312E-03
  rms(prec ) = 0.61927E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7145
  4.9594  3.0815  2.3203  2.3203  1.5440  1.2072  1.2072  1.0301  1.0301  0.9176
  0.9176  0.9282  0.8242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       956.21996272
  Ewald energy   TEWEN  =    158794.14781533
  -Hartree energ DENC   =   -212557.80187453
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       629.65024918
  PAW double counting   =     63850.18595240   -62481.64982092
  entropy T*S    EENTRO =        -0.00038680
  eigenvalues    EBANDS =     -5920.53939221
  atomic energy  EATOM  =     56519.74210853
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -210.04538631 eV

  energy without entropy =     -210.04499951  energy(sigma->0) =     -210.04519291


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




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


    POTLOK:  cpu time      0.3660: real time      0.3760
    SETDIJ:  cpu time      0.0108: real time      0.0109
     EDDAV:  cpu time      4.1735: real time      4.1743
       DOS:  cpu time      0.0213: real time      0.0213
    CHARGE:  cpu time      0.1515: real time      0.1525
    MIXING:  cpu time      0.0069: real time      0.0069
    --------------------------------------------
      LOOP:  cpu time      4.7300: real time      4.7419

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) :-0.1805078E-03  (-0.9956894E-06)
 number of electron     647.9999815 magnetization 
 augmentation part      178.7053976 magnetization 

 Broyden mixing:
  rms(total) = 0.42885E-03    rms(broyden)= 0.42884E-03
  rms(prec ) = 0.53387E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7052
  5.1730  2.8745  2.4875  2.4875  1.6074  1.3228  1.3228  1.0675  1.0675  0.9464
  0.9464  0.9704  0.7991  0.7991

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       956.21996272
  Ewald energy   TEWEN  =    158794.14781533
  -Hartree energ DENC   =   -212558.45840323
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       629.65207527
  PAW double counting   =     63850.52404142   -62481.98851572
  entropy T*S    EENTRO =        -0.00038673
  eigenvalues    EBANDS =     -5919.88426441
  atomic energy  EATOM  =     56519.74210853
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -210.04556681 eV

  energy without entropy =     -210.04518009  energy(sigma->0) =     -210.04537345


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




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


    POTLOK:  cpu time      0.4896: real time      0.4990
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      3.9830: real time      3.9839
       DOS:  cpu time      0.0468: real time      0.0468
    CHARGE:  cpu time      0.1486: real time      0.1486
    MIXING:  cpu time      0.0058: real time      0.0058
    --------------------------------------------
      LOOP:  cpu time      4.6848: real time      4.6951

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) :-0.1206851E-03  (-0.2602628E-06)
 number of electron     647.9999815 magnetization 
 augmentation part      178.7054208 magnetization 

 Broyden mixing:
  rms(total) = 0.27325E-03    rms(broyden)= 0.27325E-03
  rms(prec ) = 0.34780E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7780
  5.8981  3.2528  2.5236  2.5236  1.7751  1.2298  1.2298  1.3695  1.3695  1.0117
  1.0117  0.9101  0.9101  0.9041  0.7512

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       956.21996272
  Ewald energy   TEWEN  =    158794.14781533
  -Hartree energ DENC   =   -212558.92143902
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       629.65327175
  PAW double counting   =     63849.66795324   -62481.12993019
  entropy T*S    EENTRO =        -0.00038680
  eigenvalues    EBANDS =     -5919.42504305
  atomic energy  EATOM  =     56519.74210853
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -210.04568750 eV

  energy without entropy =     -210.04530070  energy(sigma->0) =     -210.04549410


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




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


    POTLOK:  cpu time      0.4476: real time      0.4581
    SETDIJ:  cpu time      0.0131: real time      0.0131
     EDDAV:  cpu time      4.0390: real time      4.0401
       DOS:  cpu time      0.0049: real time      0.0049
    CHARGE:  cpu time      0.1597: real time      0.1597
    MIXING:  cpu time      0.0070: real time      0.0070
    --------------------------------------------
      LOOP:  cpu time      4.6713: real time      4.6829

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) :-0.8086023E-04  (-0.4157692E-06)
 number of electron     647.9999815 magnetization 
 augmentation part      178.7054255 magnetization 

 Broyden mixing:
  rms(total) = 0.28476E-03    rms(broyden)= 0.28476E-03
  rms(prec ) = 0.30691E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7805
  6.0468  3.2137  2.7790  2.3955  2.0933  1.5388  1.3589  1.3589  1.1731  1.0663
  1.0663  0.9525  0.9525  0.8523  0.8523  0.7884

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       956.21996272
  Ewald energy   TEWEN  =    158794.14781533
  -Hartree energ DENC   =   -212559.38211730
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       629.65380159
  PAW double counting   =     63849.49751764   -62480.95813448
  entropy T*S    EENTRO =        -0.00038670
  eigenvalues    EBANDS =     -5918.96633568
  atomic energy  EATOM  =     56519.74210853
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -210.04576836 eV

  energy without entropy =     -210.04538166  energy(sigma->0) =     -210.04557501


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




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


    POTLOK:  cpu time      0.4500: real time      0.4615
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      3.9460: real time      3.9481
       DOS:  cpu time      0.0304: real time      0.0304
    CHARGE:  cpu time      0.1399: real time      0.1400
    MIXING:  cpu time      0.0062: real time      0.0062
    --------------------------------------------
      LOOP:  cpu time      4.5834: real time      4.5971

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) :-0.3531286E-04  (-0.1045275E-06)
 number of electron     647.9999815 magnetization 
 augmentation part      178.7053793 magnetization 

 Broyden mixing:
  rms(total) = 0.13796E-03    rms(broyden)= 0.13796E-03
  rms(prec ) = 0.15680E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8691
  6.6854  3.8932  3.1559  2.4158  2.4158  1.4583  1.4583  1.4921  1.1971  1.1971
  0.9989  0.9989  0.9725  0.9298  0.8744  0.8744  0.7569

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       956.21996272
  Ewald energy   TEWEN  =    158794.14781533
  -Hartree energ DENC   =   -212559.53718688
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       629.65394819
  PAW double counting   =     63849.17404278   -62480.63519606
  entropy T*S    EENTRO =        -0.00038676
  eigenvalues    EBANDS =     -5918.81091151
  atomic energy  EATOM  =     56519.74210853
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -210.04580367 eV

  energy without entropy =     -210.04541691  energy(sigma->0) =     -210.04561029


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




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


    POTLOK:  cpu time      0.4101: real time      0.4217
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      3.8973: real time      3.9264
       DOS:  cpu time      0.0080: real time      0.0080
    CHARGE:  cpu time      0.1464: real time      0.1858
    MIXING:  cpu time      0.0091: real time      0.0091
    --------------------------------------------
      LOOP:  cpu time      4.4822: real time      4.5624

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) :-0.2545230E-04  (-0.1265816E-06)
 number of electron     647.9999815 magnetization 
 augmentation part      178.7054086 magnetization 

 Broyden mixing:
  rms(total) = 0.89439E-04    rms(broyden)= 0.89438E-04
  rms(prec ) = 0.97657E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8869
  7.2083  4.4627  3.0304  2.4030  2.4030  1.6019  1.6019  1.3135  1.3135  1.3343
  1.0216  1.0216  0.9358  0.9358  0.9932  0.8237  0.8237  0.7353

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       956.21996272
  Ewald energy   TEWEN  =    158794.14781533
  -Hartree energ DENC   =   -212559.68219255
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       629.65409977
  PAW double counting   =     63849.00038356   -62480.46168543
  entropy T*S    EENTRO =        -0.00038688
  eigenvalues    EBANDS =     -5918.66593416
  atomic energy  EATOM  =     56519.74210853
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -210.04582912 eV

  energy without entropy =     -210.04544225  energy(sigma->0) =     -210.04563568


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




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


    POTLOK:  cpu time      0.3718: real time      0.3816
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      4.0791: real time      4.0885
       DOS:  cpu time      0.0041: real time      0.0041
    --------------------------------------------
      LOOP:  cpu time      4.4664: real time      4.4855

 eigenvalue-minimisations  :  1136
 total energy-change (2. order) :-0.6689392E-05  (-0.2106784E-07)
 number of electron     647.9999815 magnetization 
 augmentation part      178.7054086 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       956.21996272
  Ewald energy   TEWEN  =    158794.14781533
  -Hartree energ DENC   =   -212559.71366959
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       629.65414279
  PAW double counting   =     63849.18211932   -62480.64351286
  entropy T*S    EENTRO =        -0.00038690
  eigenvalues    EBANDS =     -5918.63441515
  atomic energy  EATOM  =     56519.74210853
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -210.04583581 eV

  energy without entropy =     -210.04544891  energy(sigma->0) =     -210.04564236


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




 average (electrostatic) potential at core
  the test charge radii are     1.0698  0.9698
  (the norm of the test charge is              1.0000)
       1 -44.2638       2 -43.8878       3 -43.6136       4 -43.4486       5 -43.8715
       6 -44.0191       7 -44.2595       8 -43.8608       9 -43.4817      10 -43.4433
      11 -43.8280      12 -43.9112      13 -44.2616      14 -43.8773      15 -43.4463
      16 -43.4483      17 -43.8196      18 -43.9882      19 -44.2672      20 -43.9216
      21 -43.6116      22 -43.4625      23 -43.8774      24 -44.1850      25 -44.2723
      26 -43.9427      27 -43.7414      28 -43.4650      29 -43.9334      30 -44.2684
      31 -44.2681      32 -43.9137      33 -43.7100      34 -43.4594      35 -43.9172
      36 -44.1306      37 -92.8638      38 -93.6183      39 -93.7901      40 -93.9291
      41 -93.6372      42 -93.1082      43 -92.8549      44 -93.5979      45 -93.6501
      46 -93.9304      47 -93.5939      48 -92.9540      49 -92.8555      50 -93.6118
      51 -93.6416      52 -93.9365      53 -93.5682      54 -92.9876      55 -92.8623
      56 -93.6501      57 -93.8150      58 -93.9370      59 -93.6249      60 -93.3212
      61 -92.8642      62 -93.6598      63 -93.9831      64 -93.9363      65 -93.6980
      66 -93.3227      67 -92.8556      68 -93.6336      69 -93.8752      70 -93.9344
      71 -93.6882      72 -93.2900
 
 
 
 E-fermi :  -2.6317     XC(G=0):  -3.7366     alpha+bet : -2.4639

 Fermi energy:        -2.6317026714

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -15.2703      2.00000
      2     -15.2007      2.00000
      3     -15.1747      2.00000
      4     -15.1532      2.00000
      5     -15.1076      2.00000
      6     -15.0919      2.00000
      7     -15.0741      2.00000
      8     -15.0698      2.00000
      9     -15.0322      2.00000
     10     -15.0312      2.00000
     11     -14.9825      2.00000
     12     -14.9706      2.00000
     13     -14.9302      2.00000
     14     -14.8913      2.00000
     15     -14.8844      2.00000
     16     -14.8540      2.00000
     17     -14.8360      2.00000
     18     -14.8280      2.00000
     19     -14.8143      2.00000
     20     -14.8080      2.00000
     21     -14.8013      2.00000
     22     -14.7850      2.00000
     23     -14.7697      2.00000
     24     -14.7384      2.00000
     25     -14.6018      2.00000
     26     -14.5634      2.00000
     27     -14.5229      2.00000
     28     -14.3664      2.00000
     29     -14.1838      2.00000
     30     -14.1382      2.00000
     31     -13.9583      2.00000
     32     -13.9314      2.00000
     33     -13.9277      2.00000
     34     -13.8740      2.00000
     35     -13.8704      2.00000
     36     -13.8433      2.00000
     37     -11.1189      2.00000
     38     -11.0916      2.00000
     39     -11.0911      2.00000
     40     -11.0780      2.00000
     41     -11.0252      2.00000
     42     -11.0142      2.00000
     43     -11.0138      2.00000
     44     -11.0044      2.00000
     45     -10.9767      2.00000
     46     -10.9684      2.00000
     47     -10.9678      2.00000
     48     -10.9649      2.00000
     49     -10.9556      2.00000
     50     -10.9468      2.00000
     51     -10.9329      2.00000
     52     -10.9275      2.00000
     53     -10.9239      2.00000
     54     -10.9167      2.00000
     55     -10.9161      2.00000
     56     -10.8970      2.00000
     57     -10.8967      2.00000
     58     -10.8929      2.00000
     59     -10.8851      2.00000
     60     -10.8779      2.00000
     61     -10.8706      2.00000
     62     -10.8704      2.00000
     63     -10.8689      2.00000
     64     -10.8664      2.00000
     65     -10.8612      2.00000
     66     -10.8559      2.00000
     67     -10.8549      2.00000
     68     -10.8512      2.00000
     69     -10.8466      2.00000
     70     -10.8374      2.00000
     71     -10.8351      2.00000
     72     -10.8328      2.00000
     73     -10.8299      2.00000
     74     -10.8287      2.00000
     75     -10.8280      2.00000
     76     -10.8266      2.00000
     77     -10.8252      2.00000
     78     -10.8228      2.00000
     79     -10.8187      2.00000
     80     -10.8162      2.00000
     81     -10.8158      2.00000
     82     -10.8086      2.00000
     83     -10.8009      2.00000
     84     -10.7944      2.00000
     85     -10.7939      2.00000
     86     -10.7811      2.00000
     87     -10.7801      2.00000
     88     -10.7729      2.00000
     89     -10.7650      2.00000
     90     -10.7433      2.00000
     91     -10.7348      2.00000
     92     -10.7323      2.00000
     93     -10.7315      2.00000
     94     -10.7235      2.00000
     95     -10.7218      2.00000
     96     -10.7127      2.00000
     97     -10.7081      2.00000
     98     -10.7049      2.00000
     99     -10.6920      2.00000
    100     -10.6899      2.00000
    101     -10.6831      2.00000
    102     -10.6778      2.00000
    103     -10.6749      2.00000
    104     -10.6700      2.00000
    105     -10.6619      2.00000
    106     -10.6616      2.00000
    107     -10.6563      2.00000
    108     -10.6490      2.00000
    109     -10.6452      2.00000
    110     -10.6385      2.00000
    111     -10.6306      2.00000
    112     -10.6213      2.00000
    113     -10.6154      2.00000
    114     -10.6094      2.00000
    115     -10.6052      2.00000
    116     -10.5965      2.00000
    117     -10.5913      2.00000
    118     -10.5909      2.00000
    119     -10.5841      2.00000
    120     -10.5817      2.00000
    121     -10.5739      2.00000
    122     -10.5703      2.00000
    123     -10.5637      2.00000
    124     -10.5584      2.00000
    125     -10.5547      2.00000
    126     -10.5516      2.00000
    127     -10.5493      2.00000
    128     -10.5476      2.00000
    129     -10.5425      2.00000
    130     -10.5406      2.00000
    131     -10.5359      2.00000
    132     -10.5321      2.00000
    133     -10.5282      2.00000
    134     -10.5204      2.00000
    135     -10.5189      2.00000
    136     -10.5164      2.00000
    137     -10.5127      2.00000
    138     -10.5075      2.00000
    139     -10.4996      2.00000
    140     -10.4949      2.00000
    141     -10.4945      2.00000
    142     -10.4838      2.00000
    143     -10.4798      2.00000
    144     -10.4778      2.00000
    145     -10.4751      2.00000
    146     -10.4691      2.00000
    147     -10.4642      2.00000
    148     -10.4520      2.00000
    149     -10.4457      2.00000
    150     -10.4446      2.00000
    151     -10.4264      2.00000
    152     -10.4213      2.00000
    153     -10.4096      2.00000
    154     -10.4060      2.00000
    155     -10.3930      2.00000
    156     -10.3870      2.00000
    157     -10.3800      2.00000
    158     -10.3775      2.00000
    159     -10.3696      2.00000
    160     -10.3581      2.00000
    161     -10.3464      2.00000
    162     -10.3398      2.00000
    163     -10.3331      2.00000
    164     -10.3035      2.00000
    165     -10.2982      2.00000
    166     -10.2876      2.00000
    167     -10.2826      2.00000
    168     -10.2775      2.00000
    169     -10.2537      2.00000
    170     -10.2500      2.00000
    171     -10.2442      2.00000
    172     -10.2380      2.00000
    173     -10.2062      2.00000
    174     -10.1942      2.00000
    175     -10.1777      2.00000
    176     -10.1709      2.00000
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    362       1.1956      0.00000
    363       1.2287      0.00000
    364       1.3154      0.00000
    365       1.3367      0.00000
    366       1.3883      0.00000
    367       1.4417      0.00000
    368       1.4665      0.00000
    369       1.5247      0.00000
    370       1.5302      0.00000
    371       1.6212      0.00000
    372       1.6275      0.00000
    373       1.8870      0.00000
    374       2.0811      0.00000
    375       2.1037      0.00000
    376       2.1346      0.00000
    377       2.1649      0.00000
    378       2.1740      0.00000
    379       2.1915      0.00000
    380       2.2427      0.00000
    381       2.2584      0.00000
    382       2.2686      0.00000
    383       2.2858      0.00000
    384       2.3221      0.00000
    385       2.3388      0.00000
    386       2.4165      0.00000
    387       2.4289      0.00000
    388       2.4510      0.00000
    389       2.4701      0.00000
    390       2.5050      0.00000
    391       2.5067      0.00000
    392       2.5312      0.00000
    393       2.5523      0.00000
    394       2.5739      0.00000
    395       2.6055      0.00000
    396       2.6382      0.00000
    397       2.6588      0.00000
    398       2.6705      0.00000
    399       2.6975      0.00000
    400       2.7898      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
-20.860  -0.000  -0.000   0.017  -0.000 -20.808  -0.000  -0.000
 -0.000 -20.922   0.010   0.000  -0.015  -0.000 -20.867   0.010
 -0.000   0.010 -20.943  -0.000   0.001  -0.000   0.010 -20.888
  0.017   0.000  -0.000 -20.921  -0.000   0.017   0.000  -0.000
 -0.000  -0.015   0.001  -0.000 -20.859  -0.000  -0.015   0.001
-20.808  -0.000  -0.000   0.017  -0.000 -20.738  -0.000  -0.000
 -0.000 -20.867   0.010   0.000  -0.015  -0.000 -20.796   0.009
 -0.000   0.010 -20.888  -0.000   0.001  -0.000   0.009 -20.816
  0.017   0.000  -0.000 -20.867  -0.000   0.016   0.000  -0.000
 -0.000  -0.015   0.001  -0.000 -20.806  -0.000  -0.014   0.001
 -0.000  -0.003   0.007   0.000   0.002  -0.000  -0.003   0.007
 -0.000  -0.004   0.011   0.000   0.003  -0.000  -0.004   0.011
 -0.001  -0.040  -0.011   0.000  -0.022  -0.001  -0.039  -0.010
  0.000   0.017  -0.045  -0.000  -0.001   0.000   0.016  -0.044
  0.013   0.000   0.000  -0.043  -0.001   0.013   0.000   0.000
 -0.001  -0.043  -0.011   0.000  -0.023  -0.001  -0.041  -0.011
  0.000   0.018  -0.048  -0.001  -0.001   0.000   0.018  -0.047
  0.015   0.000   0.000  -0.046  -0.001   0.014   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  3.735   0.000  -0.001   1.026  -0.001  -1.570  -0.001   0.001  -0.985   0.001  -0.002  -0.002  -0.000   0.001  -0.439  -0.001
  0.000   2.767   0.052  -0.000   0.266  -0.001  -0.647  -0.038   0.001  -0.254  -0.443   0.109  -0.076  -0.079   0.000  -0.050
 -0.001   0.052   2.595   0.002   0.111   0.001  -0.038  -0.523  -0.002  -0.080   0.590  -0.083  -0.033   0.035  -0.001  -0.012
  1.026  -0.000   0.002   3.779  -0.002  -0.986   0.001  -0.002  -1.651   0.001  -0.002   0.000  -0.000   0.001  -0.445  -0.000
 -0.001   0.266   0.111  -0.002   4.365   0.001  -0.253  -0.079   0.001  -2.172  -0.444   0.160  -0.399  -0.180   0.001   0.015
 -1.570  -0.001   0.001  -0.986   0.001   1.408   0.001  -0.000   0.946  -0.000   0.002   0.002   0.001  -0.001   0.397   0.000
 -0.001  -0.647  -0.038   0.001  -0.253   0.001   0.530   0.026  -0.001   0.242   0.449  -0.139   0.135   0.054  -0.000  -0.018
  0.001  -0.038  -0.523  -0.002  -0.079  -0.000   0.026   0.450   0.002   0.051  -0.613   0.146   0.050   0.032  -0.000  -0.009
 -0.985   0.001  -0.002  -1.651   0.001   0.946  -0.001   0.002   1.526  -0.001   0.002  -0.000   0.000  -0.000   0.491   0.000
  0.001  -0.254  -0.080   0.001  -2.172  -0.000   0.242   0.051  -0.001   1.983   0.432  -0.165   0.413   0.175   0.000  -0.066
 -0.002  -0.443   0.590  -0.002  -0.444   0.002   0.449  -0.613   0.002   0.432   2.525  -0.615   0.014   0.219   0.001   0.003
 -0.002   0.109  -0.083   0.000   0.160   0.002  -0.139   0.146  -0.000  -0.165  -0.615   0.191  -0.021  -0.067   0.000   0.003
 -0.000  -0.076  -0.033  -0.000  -0.399   0.001   0.135   0.050   0.000   0.413   0.014  -0.021   0.162   0.043   0.000  -0.031
  0.001  -0.079   0.035   0.001  -0.180  -0.001   0.054   0.032  -0.000   0.175   0.219  -0.067   0.043   0.071  -0.000  -0.008
 -0.439   0.000  -0.001  -0.445   0.001   0.397  -0.000  -0.000   0.491   0.000   0.001   0.000   0.000  -0.000   0.222   0.000
 -0.001  -0.050  -0.012  -0.000   0.015   0.000  -0.018  -0.009   0.000  -0.066   0.003   0.003  -0.031  -0.008   0.000   0.010
 -0.000   0.052  -0.081  -0.001   0.032   0.000  -0.023   0.008  -0.000  -0.038  -0.085   0.022  -0.008  -0.018  -0.000   0.002
  0.098   0.000   0.001   0.018  -0.001  -0.081  -0.000  -0.000  -0.097   0.000  -0.000   0.000   0.000  -0.000  -0.047   0.000


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


    CHARGE:  cpu time      0.1456: real time      0.1456
    FORLOC:  cpu time      0.0067: real time      0.0067
    FORNL :  cpu time      1.2789: real time      1.2798
    STRESS:  cpu time      2.1905: real time      2.1910
    FORCOR:  cpu time      0.3590: real time      0.3590
    FORHAR:  cpu time      0.0795: real time      0.0795
    MIXING:  cpu time      0.0078: real time      0.0078
    OFIELD:  cpu time      0.0001: real time      0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   956.21996   956.21996   956.21996
  Ewald  187036.12879185551.26981************    -2.69212  -299.19595     7.80595
  Hartree201704.01585200776.02532************    -1.06599  -167.91125     6.05324
  E(xc)   -3034.27711 -3035.81898 -3045.47259    -0.01466    -0.82960    -0.02852
  Local  ************************397371.98697     3.56888   455.35713   -13.96000
  n-local  -479.51161  -494.60504  -502.85606    -0.00795    -0.16698     0.00632
  augment   539.08056   540.70888   522.69302    -0.02765    -1.16997    -0.13907
  Kinetic  8273.49176  8259.59229  8406.10209     0.28765    17.07766     0.88880
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.19846   -57.34430    -5.05312     0.04816     3.16104     0.62673
  in kB      -5.67303   -17.87602    -1.57522     0.01501     0.98540     0.19537
  external pressure =       -8.37 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     5139.61
      direct lattice vectors                 reciprocal lattice vectors
    25.403931463  0.000000000  0.000000000     0.039363986  0.000004040  0.000000000
    -0.000741531  7.225550419  0.000000000     0.000000000  0.138397761  0.000000000
     0.000000000  0.000000000 28.000000000     0.000000000  0.000000000  0.035714286

  length of vectors
    25.403931463  7.225550457 28.000000000     0.039363986  0.138397761  0.035714286


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.498E+01 -.243E+02 0.184E+04   -.490E+01 0.208E+02 -.183E+04   -.742E-01 0.233E+01 -.451E+01   -.189E-04 0.480E-04 0.174E-03
   0.574E+01 0.127E+02 0.268E+03   -.548E+01 -.121E+02 -.267E+03   -.178E+00 -.594E+00 -.806E+00   0.307E-05 -.397E-04 0.105E-03
   -.916E+01 0.808E+02 -.139E+04   0.983E+01 -.785E+02 0.139E+04   -.512E+00 -.224E+01 -.125E+01   0.425E-05 0.112E-04 -.168E-03
   0.258E+01 0.350E+02 0.136E+04   -.260E+01 -.319E+02 -.136E+04   0.174E-01 -.276E+01 0.120E+01   -.141E-04 -.317E-04 0.321E-03
   0.381E-01 0.422E+01 -.216E+03   -.888E-01 -.307E+01 0.215E+03   0.102E+00 -.117E+01 0.253E+00   0.955E-05 -.748E-05 -.315E-04
   -.214E+02 -.643E+02 -.171E+04   0.218E+02 0.618E+02 0.171E+04   -.243E+00 0.241E+01 0.558E+00   0.149E-04 0.111E-04 -.985E-04
   0.226E+01 -.244E+02 0.184E+04   -.219E+01 0.209E+02 -.184E+04   -.557E-01 0.235E+01 -.451E+01   -.259E-05 0.439E-04 0.191E-03
   -.237E+01 0.128E+02 0.279E+03   0.250E+01 -.122E+02 -.278E+03   -.896E-01 -.634E+00 -.800E+00   0.153E-05 -.391E-04 0.115E-03
   -.980E+01 0.758E+02 -.135E+04   0.103E+02 -.734E+02 0.135E+04   -.225E+00 -.233E+01 -.137E+01   0.162E-04 0.134E-04 -.161E-03
   -.162E+01 0.354E+02 0.136E+04   0.161E+01 -.323E+02 -.136E+04   0.191E-01 -.276E+01 0.115E+01   0.107E-04 -.300E-04 0.326E-03
   -.207E+01 0.506E+01 -.223E+03   0.210E+01 -.393E+01 0.223E+03   0.113E-01 -.115E+01 -.328E-02   -.186E-05 -.124E-04 -.120E-04
   -.401E+01 -.567E+02 -.170E+04   0.406E+01 0.540E+02 0.170E+04   -.267E-01 0.250E+01 0.374E+00   -.549E-06 0.323E-05 -.777E-04
   -.316E+01 -.246E+02 0.184E+04   0.311E+01 0.211E+02 -.183E+04   0.397E-01 0.236E+01 -.451E+01   0.162E-04 0.427E-04 0.181E-03
   -.478E+01 0.115E+02 0.267E+03   0.455E+01 -.109E+02 -.266E+03   0.139E+00 -.590E+00 -.908E+00   -.230E-05 -.356E-04 0.888E-04
   0.110E+01 0.704E+02 -.136E+04   -.121E+01 -.680E+02 0.136E+04   0.461E-01 -.234E+01 -.132E+01   -.200E-04 0.541E-05 -.157E-03
   -.387E+01 0.351E+02 0.136E+04   0.386E+01 -.320E+02 -.136E+04   0.106E-01 -.276E+01 0.117E+01   0.980E-05 -.306E-04 0.306E-03
   -.421E+01 0.725E+01 -.225E+03   0.419E+01 -.618E+01 0.225E+03   -.121E-01 -.110E+01 -.223E-01   -.308E-05 -.900E-05 -.153E-04
   0.200E+02 -.536E+02 -.172E+04   -.206E+02 0.507E+02 0.172E+04   0.306E+00 0.254E+01 0.729E+00   -.233E-04 0.238E-05 -.103E-03
   -.425E+01 -.244E+02 0.184E+04   0.419E+01 0.209E+02 -.183E+04   0.493E-01 0.235E+01 -.451E+01   -.941E-06 0.464E-04 0.179E-03
   -.209E+01 0.104E+02 0.261E+03   0.181E+01 -.985E+01 -.260E+03   0.170E+00 -.555E+00 -.878E+00   -.104E-04 -.244E-04 0.772E-04
   0.214E+02 0.721E+02 -.139E+04   -.223E+02 -.697E+02 0.139E+04   0.503E+00 -.222E+01 -.107E+01   -.169E-04 0.106E-04 -.168E-03
   -.391E+01 0.350E+02 0.135E+04   0.393E+01 -.319E+02 -.135E+04   -.156E-01 -.274E+01 0.131E+01   -.207E-05 -.370E-04 0.294E-03
   0.169E+01 0.727E+01 -.220E+03   -.179E+01 -.621E+01 0.220E+03   0.149E-01 -.110E+01 0.267E+00   -.102E-04 -.103E-04 -.450E-04
   0.242E+02 -.642E+02 -.172E+04   -.247E+02 0.619E+02 0.172E+04   0.319E+00 0.222E+01 0.838E+00   -.385E-04 0.110E-04 -.122E-03
   -.202E+01 -.241E+02 0.183E+04   0.199E+01 0.206E+02 -.183E+04   0.193E-01 0.237E+01 -.453E+01   0.659E-06 0.493E-04 0.181E-03
   0.546E-01 0.998E+01 0.254E+03   -.450E-01 -.947E+01 -.253E+03   -.387E-02 -.511E+00 -.871E+00   0.374E-05 -.220E-04 0.741E-04
   0.434E+00 0.757E+02 -.138E+04   -.654E+00 -.734E+02 0.139E+04   0.142E+00 -.227E+01 -.110E+01   -.120E-04 0.198E-04 -.184E-03
   -.890E+00 0.349E+02 0.135E+04   0.917E+00 -.319E+02 -.135E+04   -.150E-01 -.273E+01 0.138E+01   -.221E-05 -.397E-04 0.285E-03
   -.703E+01 0.702E+01 -.234E+03   0.710E+01 -.597E+01 0.233E+03   -.949E-01 -.109E+01 0.646E+00   -.222E-05 -.106E-04 -.765E-04
   -.642E+01 -.706E+02 -.181E+04   0.672E+01 0.678E+02 0.180E+04   -.144E+00 0.271E+01 0.262E+01   -.181E-05 0.215E-04 -.118E-03
   0.327E+01 -.243E+02 0.183E+04   -.323E+01 0.208E+02 -.183E+04   -.423E-01 0.237E+01 -.452E+01   0.663E-05 0.519E-04 0.163E-03
   0.680E+01 0.120E+02 0.265E+03   -.657E+01 -.115E+02 -.264E+03   -.169E+00 -.552E+00 -.902E+00   0.398E-05 -.275E-04 0.847E-04
   0.230E+00 0.773E+02 -.138E+04   0.131E+00 -.750E+02 0.139E+04   -.244E+00 -.223E+01 -.112E+01   0.293E-04 0.245E-04 -.189E-03
   0.553E+01 0.348E+02 0.135E+04   -.562E+01 -.318E+02 -.135E+04   0.767E-01 -.273E+01 0.133E+01   -.106E-05 -.394E-04 0.287E-03
   0.101E+02 0.444E+01 -.260E+03   -.102E+02 -.334E+01 0.260E+03   0.178E+00 -.111E+01 0.621E+00   0.978E-05 -.168E-04 -.673E-04
   -.164E+02 -.669E+02 -.170E+04   0.167E+02 0.648E+02 0.170E+04   -.196E+00 0.214E+01 0.291E+00   0.461E-04 -.233E-05 -.121E-03
   0.223E+01 0.170E+02 0.948E+03   -.218E+01 -.188E+02 -.952E+03   -.816E-01 0.237E+01 0.386E+01   -.974E-05 0.421E-05 0.171E-03
   0.333E+01 -.122E+02 0.112E+03   -.341E+01 0.121E+02 -.113E+03   -.148E-04 0.978E-01 0.509E+00   -.119E-05 -.128E-04 0.333E-04
   -.466E+01 -.642E+02 -.742E+03   0.456E+01 0.660E+02 0.743E+03   -.227E-01 -.180E+01 -.251E+00   0.878E-05 -.239E-04 -.456E-04
   0.583E+00 -.319E+02 0.666E+03   -.511E+00 0.330E+02 -.665E+03   -.117E+00 -.802E+00 -.202E+01   -.792E-05 0.146E-05 0.812E-04
   -.355E+00 -.782E+01 -.109E+03   0.397E+00 0.798E+01 0.110E+03   -.127E+00 -.165E+00 -.788E+00   -.472E-06 0.126E-05 0.629E-05
   -.133E+02 0.569E+02 -.993E+03   0.137E+02 -.592E+02 0.998E+03   -.551E+00 0.240E+01 -.496E+01   -.296E-06 0.352E-04 -.131E-03
   0.695E+00 0.171E+02 0.950E+03   -.674E+00 -.189E+02 -.954E+03   -.304E-01 0.236E+01 0.384E+01   -.265E-05 0.676E-05 0.182E-03
   -.965E+00 -.966E+01 0.105E+03   0.962E+00 0.948E+01 -.106E+03   -.805E-02 0.195E+00 0.322E+00   0.117E-05 -.105E-04 0.352E-04
   -.761E+00 -.592E+02 -.761E+03   0.643E+00 0.609E+02 0.762E+03   -.765E-02 -.175E+01 -.812E+00   0.429E-05 -.307E-04 -.380E-04
   -.121E+01 -.341E+02 0.668E+03   0.122E+01 0.353E+02 -.666E+03   -.137E-01 -.862E+00 -.210E+01   0.372E-05 0.402E-06 0.837E-04
   -.255E+01 -.130E+02 -.854E+02   0.262E+01 0.133E+02 0.856E+02   -.153E+00 -.285E+00 -.401E+00   0.118E-06 0.953E-06 0.141E-04
   -.107E+01 0.558E+02 -.994E+03   0.984E+00 -.581E+02 0.999E+03   0.833E-01 0.238E+01 -.521E+01   -.206E-05 0.377E-04 -.124E-03
   -.128E+01 0.172E+02 0.949E+03   0.128E+01 -.190E+02 -.953E+03   -.918E-03 0.236E+01 0.384E+01   0.960E-05 0.588E-05 0.177E-03
   -.237E+01 -.122E+02 0.108E+03   0.242E+01 0.121E+02 -.109E+03   0.469E-01 0.745E-01 0.453E+00   0.795E-06 -.139E-04 0.265E-04
   -.177E+01 -.564E+02 -.759E+03   0.191E+01 0.580E+02 0.760E+03   -.975E-01 -.160E+01 -.737E+00   -.906E-05 -.287E-04 -.394E-04
   -.164E+01 -.323E+02 0.665E+03   0.159E+01 0.334E+02 -.663E+03   0.725E-01 -.846E+00 -.197E+01   0.645E-05 0.194E-05 0.765E-04
   -.359E+01 -.124E+02 -.930E+02   0.363E+01 0.126E+02 0.935E+02   -.333E-02 -.189E+00 -.608E+00   -.324E-05 0.166E-05 0.833E-05
   0.975E+01 0.556E+02 -.983E+03   -.101E+02 -.580E+02 0.988E+03   0.676E+00 0.255E+01 -.488E+01   -.147E-05 0.344E-04 -.133E-03
   -.174E+01 0.169E+02 0.948E+03   0.173E+01 -.187E+02 -.952E+03   0.223E-01 0.237E+01 0.384E+01   -.421E-06 0.390E-05 0.173E-03
   -.363E+01 -.123E+02 0.117E+03   0.377E+01 0.122E+02 -.118E+03   -.514E-01 0.835E-01 0.755E+00   -.202E-05 -.137E-04 0.227E-04
   0.602E+01 -.607E+02 -.740E+03   -.590E+01 0.623E+02 0.740E+03   0.938E-01 -.163E+01 -.918E-01   -.865E-05 -.242E-04 -.474E-04
   -.149E+01 -.301E+02 0.662E+03   0.147E+01 0.311E+02 -.660E+03   0.366E-01 -.774E+00 -.189E+01   -.214E-06 0.314E-05 0.762E-04
   0.204E+01 -.821E+01 -.114E+03   -.213E+01 0.833E+01 0.115E+03   0.243E+00 -.112E+00 -.914E+00   0.966E-06 0.245E-05 -.287E-05
   0.118E+02 0.555E+02 -.100E+04   -.119E+02 -.577E+02 0.101E+04   0.222E+00 0.231E+01 -.507E+01   -.106E-04 0.243E-04 -.142E-03
   -.935E+00 0.167E+02 0.946E+03   0.931E+00 -.185E+02 -.950E+03   0.625E-02 0.239E+01 0.383E+01   0.333E-06 0.346E-05 0.174E-03
   -.120E+01 -.125E+02 0.122E+03   0.130E+01 0.124E+02 -.123E+03   -.116E+00 0.535E-01 0.986E+00   -.254E-05 -.134E-04 0.221E-04
   0.109E+01 -.644E+02 -.718E+03   -.109E+01 0.662E+02 0.718E+03   0.148E+00 -.185E+01 0.647E+00   -.593E-05 -.210E-04 -.572E-04
   -.124E+00 -.293E+02 0.660E+03   0.130E+00 0.303E+02 -.659E+03   -.713E-02 -.731E+00 -.184E+01   0.470E-06 0.294E-05 0.733E-04
   -.113E+01 -.851E+01 -.111E+03   0.109E+01 0.867E+01 0.111E+03   0.838E-01 -.151E+00 -.580E+00   -.236E-05 0.930E-06 -.896E-05
   -.406E+01 0.550E+02 -.979E+03   0.428E+01 -.576E+02 0.984E+03   -.336E+00 0.265E+01 -.432E+01   0.172E-05 0.191E-04 -.146E-03
   0.137E+01 0.170E+02 0.946E+03   -.134E+01 -.188E+02 -.950E+03   -.391E-01 0.239E+01 0.380E+01   0.179E-05 0.335E-05 0.162E-03
   0.908E+01 -.109E+02 0.118E+03   -.933E+01 0.108E+02 -.118E+03   0.197E+00 0.165E+00 0.780E+00   0.453E-05 -.120E-04 0.266E-04
   0.680E+01 -.599E+02 -.744E+03   -.717E+01 0.616E+02 0.744E+03   0.254E+00 -.169E+01 -.103E+00   0.128E-04 -.205E-04 -.616E-04
   0.212E+01 -.307E+02 0.663E+03   -.208E+01 0.318E+02 -.661E+03   -.654E-01 -.790E+00 -.190E+01   -.313E-05 0.277E-05 0.718E-04
   0.227E+01 -.939E+01 -.112E+03   -.218E+01 0.960E+01 0.112E+03   -.140E+00 -.206E+00 -.518E+00   0.497E-05 -.400E-06 -.514E-05
   -.101E+02 0.553E+02 -.101E+04   0.102E+02 -.574E+02 0.102E+04   -.224E+00 0.210E+01 -.542E+01   0.116E-04 0.259E-04 -.151E-03
 -----------------------------------------------------------------------------------------------
   0.182E+00 -.145E+01 0.447E+02   0.558E-12 0.284E-13 -.114E-11   -.186E+00 0.144E+01 -.447E+02   0.185E-05 -.511E-04 0.208E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.12443      5.41801      0.70952         0.013871     -1.112793      0.855943
      2.18660      5.22603      4.24246         0.083112     -0.006036      0.043448
      0.05469      5.27839      7.81360         0.163445      0.030371      0.015484
      2.24171      1.80523      1.83960        -0.003098      0.289866     -0.206300
      0.06679      1.65631      5.37817         0.051774     -0.015284      0.001731
      2.15098      1.24408      8.39810         0.203775     -0.076642     -0.076606
      4.35825      5.41801      0.70952         0.008105     -1.118383      0.857458
      6.45946      5.19461      4.20769         0.038388     -0.002996      0.092937
      4.29851      5.23030      7.64997         0.240092      0.015294      0.230926
      6.47553      1.80523      1.83960         0.000985      0.295808     -0.181612
      4.31827      1.63905      5.36329         0.043359     -0.016988      0.124089
      6.44033      1.23887      8.36038         0.019821     -0.230638     -0.001227
      8.59232      5.41801      0.70952        -0.013594     -1.119744      0.856417
     10.73387      5.21492      4.23406        -0.092706     -0.002883      0.086821
      8.53767      5.19548      7.66317        -0.064997      0.076787      0.281150
     10.70960      1.80523      1.83960        -0.000217      0.294767     -0.195808
      8.59602      1.62061      5.36165        -0.039893     -0.036209      0.149702
     10.74387      1.24860      8.42586        -0.247496     -0.355198     -0.056277
     12.82640      5.41801      0.70952        -0.004259     -1.117487      0.856936
     14.95785      5.24347      4.27437        -0.115719      0.016714     -0.001568
     12.86980      5.23470      7.80884        -0.454703      0.103861      0.062765
     14.94368      1.80523      1.83960         0.000889      0.287348     -0.224399
     12.84831      1.64103      5.37808        -0.080277     -0.043308      0.013939
     14.96746      1.28982      8.49163        -0.211069     -0.041619     -0.157504
     17.06022      5.41801      0.70952        -0.001721     -1.122018      0.865933
     19.17367      5.26648      4.29366         0.005847     -0.003528     -0.033902
     17.06383      5.33387      7.85937        -0.077638      0.072880     -0.058735
     19.17750      1.80523      1.83960         0.011544      0.285877     -0.230252
     17.08062      1.67830      5.42379        -0.028347     -0.047174     -0.140439
     19.07443      1.39164      8.77253         0.160254     -0.109216     -0.593770
     21.29429      5.41801      0.70952         0.000353     -1.123668      0.860983
     23.37775      5.24070      4.26785         0.064412     -0.007833     -0.005931
     21.29257      5.32814      7.86010         0.116994      0.016370     -0.045944
     23.41157      1.80523      1.83960        -0.014571      0.291730     -0.200709
     21.24047      1.68002      5.47865         0.028331     -0.011607     -0.084853
     23.33418      1.29480      8.45217         0.125872     -0.011040     -0.039695
      0.12471      2.69629      0.70952        -0.028790      0.569645     -0.154993
      2.20612      2.62704      4.32724        -0.076468     -0.002079     -0.063149
      0.06977      2.56982      7.84605        -0.120297      0.009488      0.025553
      2.24125      6.30906      1.83960        -0.044716      0.288764     -0.561955
      0.09794      6.23668      5.34909        -0.084267      0.000075     -0.023962
      2.24491      6.05282      8.86137        -0.218544      0.095240      0.155836
      4.35853      2.69629      0.70952        -0.008921      0.570237     -0.161401
      6.46197      2.60473      4.33846        -0.010681      0.006621     -0.111569
      4.31565      2.53353      7.84902        -0.124969     -0.015179     -0.093192
      6.47507      6.30906      1.83960        -0.003101      0.290777     -0.641406
      4.34616      6.22629      5.25890        -0.084135     -0.007029     -0.108852
      6.42532      6.03734      8.84702        -0.006747      0.056506     -0.047145
      8.59260      2.69629      0.70952        -0.001261      0.570379     -0.162270
     10.70850      2.61529      4.33208         0.090001     -0.002413     -0.078322
      8.58157      2.51114      7.85419         0.044601      0.019280     -0.101465
     10.70914      6.30906      1.83960         0.029612      0.282224     -0.559151
      8.57810      6.20689      5.28013         0.038311      0.006875     -0.182699
     10.62785      6.02470      8.85982         0.354857      0.192022      0.025454
     12.82668      2.69629      0.70952         0.006114      0.571764     -0.162040
     14.94924      2.63803      4.32555         0.087241     -0.009968      0.014941
     12.81992      2.54514      7.85060         0.218123      0.039461      0.047770
     14.94321      6.30906      1.83960         0.012761      0.279230     -0.467525
     12.81395      6.22064      5.36204         0.148854      0.004662     -0.090829
     14.91539      6.10656      8.98349         0.190773      0.058150      0.171257
     17.06050      2.69629      0.70952         0.002120      0.573855     -0.165540
     19.17343      2.65826      4.32138        -0.020094     -0.012633      0.041946
     17.02277      2.62496      7.86006         0.147016     -0.013004      0.268071
     19.17703      6.30906      1.83960        -0.001076      0.287275     -0.432648
     17.05124      6.25805      5.37028         0.043478      0.006540      0.062647
     19.18028      6.15283      8.97884        -0.122650      0.082982      0.292006
     21.29457      2.69629      0.70952        -0.011914      0.578450     -0.174564
     23.35646      2.63683      4.33272        -0.054711     -0.009056      0.015183
     21.22617      2.60673      7.93779        -0.116057      0.007035      0.095411
     23.41111      6.30906      1.83960        -0.022226      0.279999     -0.481529
     21.29221      6.25756      5.37967        -0.054259      0.003270      0.061476
     23.40963      6.12966      9.03049        -0.128896     -0.004826      0.027523
 -----------------------------------------------------------------------------------
    total drift:                               -0.004040     -0.006565      0.018538


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -210.04583581 eV

  energy  without entropy=     -210.04544891  energy(sigma->0) =     -210.04564236
 


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


    POTLOK:  cpu time      0.4356: real time      0.4358


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


 stress matrix after NEB project (eV)
    -18.19846      0.04816      0.62673
      0.04816    -57.34430      3.16104
      0.62673      3.16104     -5.05312
  FORCES: max atom, RMS     0.624638    0.175391
  FORCE total and by dimension    1.488239    0.593770
  Stress total and by dimension   60.546353   57.344296
     LOOP+:  cpu time    139.7112: real time    140.3976
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    55798. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      12054. kBytes
   fftplans  :       3157. kBytes
   grid      :       4866. kBytes
   one-center:         77. kBytes
   wavefun   :       5644. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      164.991
                            User time (sec):      158.479
                          System time (sec):        6.512
                         Elapsed time (sec):      171.260
  
                   Maximum memory used (kb):      385524.
                   Average memory used (kb):          N/A
  
                          Minor page faults:        78850
                          Major page faults:           15
                 Voluntary context switches:        12110
