 vasp.6.3.0 20Jan22 (build Apr 09 2022 21:51:27) complex                        
  
 executed on             LinuxIFC date 2023.01.29  00:42:54
 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 Sb 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
 
 POTCAR:    PAW_PBE Sb 06Sep2000                  
   VRHFIN =Sb: s2p3                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =   149.9515 eV,   11.0211 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Sb 06Sep2000                                                                    
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    2.200    partial core radius                                                         
   POMASS =  121.750; ZVAL   =    5.000    mass and valenz                                          
   RCORE  =    2.300    outmost cutoff radius                                                       
   RWIGS  =    2.980; RWIGS  =    1.577    wigner-seitz radius (au A)                               
   ENMAX  =  172.069; ENMIN  =  129.052 eV                                                          
   ICORE  =        3    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  380.513                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    2.346    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    2.360    radius for radial grids                                                     
   RDEPT  =    2.192    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
   13 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50    -30298.2797   2.0000                                                             
     2  0  0.50     -4610.2252   2.0000                                                             
     2  1  1.50     -4138.3407   6.0000                                                             
     3  0  0.50      -903.8815   2.0000                                                             
     3  1  1.50      -750.1337   6.0000                                                             
     3  2  2.50      -515.7092  10.0000                                                             
     4  0  0.50      -148.8034   2.0000                                                             
     4  1  1.50      -101.7581   6.0000                                                             
     4  2  2.50       -33.5048  10.0000                                                             
     5  0  0.50       -12.8298   2.0000                                                             
     5  1  0.50        -4.8276   3.0000                                                             
     5  2  1.50        -4.0817   0.0000                                                             
     4  3  2.50        -4.0817   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -12.8297861     23  2.300                                                                 
     0     13.6058260     23  2.300                                                                 
     1     -4.8275512     23  2.300                                                                 
     1     -0.7245443     23  2.300                                                                 
     2     -4.0817478     23  2.300                                                                 
     3     -1.3605826     23  2.300                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           5
   number of lm-projection operators is LMMAX =          13
 
 POTCAR:    PAW_PBE S 06Sep2000                   
   VRHFIN =S : s2p4                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =   276.8230 eV,   20.3459 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE S 06Sep2000                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.500    partial core radius                                                         
   POMASS =   32.066; ZVAL   =    6.000    mass and valenz                                          
   RCORE  =    1.900    outmost cutoff radius                                                       
   RWIGS  =    2.200; RWIGS  =    1.164    wigner-seitz radius (au A)                               
   ENMAX  =  258.689; ENMIN  =  194.016 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  335.092                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.942    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.954    radius for radial grids                                                     
   RDEPT  =    1.744    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    6 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -2405.8406   2.0000                                                             
     2  0  0.50      -211.7007   2.0000                                                             
     2  1  1.50      -156.4958   6.0000                                                             
     3  0  0.50       -17.2562   2.0000                                                             
     3  1  0.50        -7.0085   4.0000                                                             
     3  2  1.50        -6.8029   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -17.2561641     23  1.900                                                                 
     0    -15.8743224     23  1.900                                                                 
     1     -7.0085400     23  1.900                                                                 
     1     -2.7779785     23  1.900                                                                 
     2     -6.8029130     23  1.900                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     You have a (more or less) 'large supercell' and for larger cells it     |
|     might be more efficient to use real-space projection operators.         |
|     Therefore, try LREAL= Auto in the INCAR file.                           |
|     Mind: For very accurate calculation, you might also keep the            |
|     reciprocal projection scheme (i.e. LREAL=.FALSE.).                      |
|                                                                             |
 -----------------------------------------------------------------------------

  PAW_PBE 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!!)
  PAW_PBE Sb 06Sep2000                  :
 energy of atom  3       EATOM= -149.9515
 kinetic energy error for atom=    0.0006 (will be added to EATOM!!)
  PAW_PBE S 06Sep2000                   :
 energy of atom  4       EATOM= -276.8230
 kinetic energy error for atom=    0.0033 (will be added to EATOM!!)
 
 
 POSCAR: Layer\(10)
  positions in direct lattice
  velocities in cartesian coordinates
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

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

 CHAIN: initializing optimizer
 
 OPT: Using VASP Dynamics algorithm
 CHAIN: Read ICHAIN            0
 
 POSCAR: Layer\(10)
  positions in direct lattice
  velocities in cartesian coordinates
 


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


 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  84 3.76  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 2.61 103 3.25
  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  96 3.07
  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
  73  0.564  0.002  0.619-  98 2.46 132 2.66 114 2.66 104 2.80 122 2.91  85 3.61  85 3.61
  74  0.808  0.252  0.608- 112 2.59 130 2.59 101 2.66 125 2.75 107 2.75  86 3.61  86 3.61
  75  0.184  0.270  0.423- 102 2.46 131 2.60 113 2.61 108 2.89 126 2.90  87 3.61  87 3.62
  76  0.535  0.250  0.499- 104 2.46 111 2.68 129 2.71  98 2.80 116 2.82  88 3.61  88 3.61
  77  0.895  0.002  0.709- 109 2.59 127 2.59 107 2.66 119 2.75 101 2.75  89 3.61  89 3.61
  78  0.278  0.017  0.517- 108 2.45 128 2.65 110 2.71 120 2.78 102 2.84  90 3.57  90 3.66
  79  0.426  0.252  0.639- 114 2.53  97 2.54 115 2.54 116 3.21  98 3.23  91 3.61  91 3.61
  80  0.716  0.002  0.711- 117 2.46  99 2.46 112 2.70 101 3.09 119 3.09  92 3.61  92 3.61
  81  0.090  0.014  0.516- 100 2.53 118 2.53 113 2.56 105 3.06 120 3.18 102 3.19  93 3.61  93 3.62

  82  0.677  0.002  0.479- 121 2.47 111 2.52 103 2.53 122 3.18 104 3.27  94 3.55  94 3.68
  83  0.987  0.252  0.607- 123 2.46 105 2.46 109 2.70 100 3.05 107 3.09 125 3.09  95 3.61  95 3.61

  84  0.377  0.270  0.426- 124 2.48 110 2.50 106 2.50 126 3.17 108 3.22  96 3.58  96 3.66  18 3.76

  85  0.564  0.502  0.619- 116 2.46 114 2.66 132 2.66 104 2.81 122 2.89  73 3.61  73 3.61
  86  0.808  0.752  0.608- 130 2.59 112 2.59 119 2.66 107 2.75 125 2.75  74 3.61  74 3.61
  87  0.190  0.771  0.421- 120 2.50 113 2.70 131 2.73 108 2.75 126 2.81  75 3.61  75 3.62
  88  0.537  0.750  0.497- 122 2.46 111 2.66 129 2.66 116 2.86  98 2.86  76 3.61  76 3.61
  89  0.895  0.502  0.709- 127 2.59 109 2.59 125 2.66 101 2.75 119 2.75  77 3.61  77 3.61
  90  0.280  0.523  0.517- 126 2.45 128 2.62 110 2.66 120 2.81 102 2.88  78 3.57  78 3.66
  91  0.426  0.752  0.639- 132 2.53 115 2.54  97 2.54 116 3.20  98 3.20  79 3.61  79 3.61
  92  0.716  0.502  0.711-  99 2.46 117 2.46 130 2.70 119 3.09 101 3.09  80 3.61  80 3.61
  93  0.089  0.514  0.514- 100 2.52 118 2.52 131 2.56 123 3.10 102 3.16 120 3.24  81 3.61  81 3.62

  94  0.676  0.493  0.479- 121 2.47 129 2.51 103 2.54 122 3.18 104 3.22  82 3.55  82 3.68
  95  0.987  0.752  0.607- 105 2.46 123 2.46 127 2.70 118 3.06 125 3.09 107 3.09  83 3.61  83 3.61

  96  0.379  0.776  0.419- 124 2.50 106 2.51 128 2.65  54 3.07 108 3.23 126 3.27  84 3.58  84 3.66

  97  0.402  0.002  0.699-  79 2.54  91 2.54
  98  0.489  0.999  0.563-  73 2.46  76 2.80  88 2.86  91 3.20  79 3.23
  99  0.651  0.252  0.698-  92 2.46  80 2.46
 100  0.022  0.262  0.502-  93 2.52  81 2.53  83 3.05
 101  0.814  0.252  0.703-  74 2.66  89 2.75  77 2.75  80 3.09  92 3.09
 102  0.192  0.270  0.511-  75 2.46  78 2.84  90 2.88  93 3.16  81 3.19
 103  0.711  0.247  0.423-  82 2.53  94 2.54  30 3.25
 104  0.609  0.251  0.555-  76 2.46  73 2.80  85 2.81  94 3.22  82 3.27
 105  0.052  0.002  0.619-  95 2.46  83 2.46  81 3.06
 106  0.445  0.024  0.434-  84 2.50  96 2.51
 107  0.889  0.002  0.614-  77 2.66  86 2.75  74 2.75  83 3.09  95 3.09
 108  0.272  0.018  0.430-  78 2.45  87 2.75  75 2.89  84 3.22  96 3.23
 109  0.968  0.252  0.701-  77 2.59  89 2.59  83 2.70
 110  0.356  0.270  0.513-  84 2.50  90 2.66  78 2.71
 111  0.586  0.005  0.444-  82 2.52  88 2.66  76 2.68
 112  0.735  0.002  0.616-  74 2.59  86 2.59  80 2.70
 113  0.111  0.018  0.427-  81 2.56  75 2.61  87 2.70
 114  0.518  0.252  0.675-  79 2.53  85 2.66  73 2.66
 115  0.402  0.502  0.699-  91 2.54  79 2.54
 116  0.489  0.504  0.564-  85 2.46  76 2.82  88 2.86  91 3.20  79 3.21
 117  0.651  0.752  0.698-  80 2.46  92 2.46
 118  0.022  0.766  0.502-  93 2.52  81 2.53  95 3.06
 119  0.814  0.752  0.703-  86 2.66  77 2.75  89 2.75  92 3.09  80 3.09
 120  0.194  0.768  0.510-  87 2.50  78 2.78  90 2.81  81 3.18  93 3.24
 121  0.711  0.746  0.429-  94 2.47  82 2.47
 122  0.613  0.750  0.552-  88 2.46  85 2.89  73 2.91  82 3.18  94 3.18
 123  0.052  0.502  0.619-  83 2.46  95 2.46  93 3.10
 124  0.444  0.520  0.428-  84 2.48  96 2.50
 125  0.889  0.502  0.614-  89 2.66  74 2.75  86 2.75  95 3.09  83 3.09
 126  0.274  0.518  0.429-  90 2.45  87 2.81  75 2.90  84 3.17  96 3.27
 127  0.968  0.752  0.701-  89 2.59  77 2.59  95 2.70
 128  0.355  0.770  0.511-  90 2.62  96 2.65  78 2.65
 129  0.585  0.498  0.443-  94 2.51  88 2.66  76 2.71
 130  0.735  0.502  0.616-  86 2.59  74 2.59  92 2.70
 131  0.110  0.519  0.425-  93 2.56  75 2.60  87 2.73
 132  0.518  0.752  0.675-  91 2.53  73 2.66  85 2.66
 
  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
     0.563820004  0.002100000  0.619189978
     0.807730019  0.252099991  0.608129978
     0.184244242  0.270116536  0.423011777
     0.534677073  0.250352717  0.499203400
     0.895420015  0.002100000  0.709079981
     0.277706094  0.016560667  0.517401455
     0.426389992  0.252099991  0.639190018
     0.715719998  0.002100000  0.710600019
     0.090402802  0.013844854  0.515949789
     0.676993470  0.001563680  0.479209699
     0.987429976  0.252099991  0.606599987
     0.376808836  0.270444040  0.425946530
     0.563820004  0.502099991  0.619189978
     0.807730019  0.752099991  0.608129978
     0.190297489  0.770936135  0.421179618
     0.537248993  0.750322034  0.496595847
     0.895420015  0.502099991  0.709079981
     0.279960576  0.522552898  0.516547742
     0.426389992  0.752099991  0.639190018
     0.715719998  0.502099991  0.710600019
     0.089231779  0.514359592  0.514074484
     0.675829196  0.492730937  0.479233145
     0.987429976  0.752099991  0.606599987
     0.378585073  0.775708030  0.418787937
     0.402139992  0.002100000  0.699289978
     0.489268034  0.999145269  0.563234573
     0.651329994  0.252099991  0.697820008
     0.021917951  0.261866120  0.502371840
     0.813979983  0.252099991  0.702880025
     0.192361436  0.269755969  0.510582877
     0.710986374  0.247087456  0.422865306
     0.609430333  0.251060848  0.554814200
     0.051820040  0.002100000  0.619390011
     0.445341326  0.024485099  0.434120742
     0.889169991  0.002100000  0.614329994
     0.272273372  0.017957314  0.429963904
     0.968119979  0.252099991  0.701479971
     0.356192725  0.270019708  0.513109732
     0.585753825  0.004963138  0.444091468
     0.735029995  0.002100000  0.615729988
     0.111020500  0.017992681  0.426561295
     0.517690003  0.252099991  0.675019979
     0.402139992  0.502099991  0.699289978
     0.488984721  0.503758984  0.563616289
     0.651329994  0.752099991  0.697820008
     0.021661529  0.765794688  0.501808964
     0.813979983  0.752099991  0.702880025
     0.194311839  0.768257721  0.510483947
     0.711101635  0.745844825  0.429414275
     0.612654352  0.750001516  0.551598394
     0.051820040  0.502099991  0.619390011
     0.444197514  0.519565840  0.427519814
     0.889169991  0.502099991  0.614329994
     0.273599858  0.517903128  0.429075118
     0.968119979  0.752099991  0.701479971
     0.354815897  0.770408032  0.510891364
     0.585438438  0.497568278  0.442847774
     0.735029995  0.502099991  0.615729988
     0.110393890  0.518930490  0.424676473
     0.517690003  0.752099991  0.675019979

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4
                 5           5
                 6           6
                 7           7
                 8           8
                 9           9
                10          10
                11          11
                12          12
                13          13
                14          14
                15          15
                16          16
                17          17
                18          18
                19          19
                20          20
                21          21
                22          22
                23          23
                24          24
                25          25
                26          26
                27          27
                28          28
                29          29
                30          30
                31          31
                32          32
                33          33
                34          34
                35          35
                36          36
                37          37
                38          38
                39          39
                40          40
                41          41
                42          42
                43          43
                44          44
                45          45
                46          46
                47          47
                48          48
                49          49
                50          50
                51          51
                52          52
                53          53
                54          54
                55          55
                56          56
                57          57
                58          58
                59          59
                60          60
                61          61
                62          62
                63          63
                64          64
                65          65
                66          66
                67          67
                68          68
                69          69
                70          70
                71          71
                72          72
                73          73
                74          74
                75          75
                76          76
                77          77
                78          78
                79          79
                80          80
                81          81
                82          82
                83          83
                84          84
                85          85
                86          86
                87          87
                88          88
                89          89
                90          90
                91          91
                92          92
                93          93
                94          94
                95          95
                96          96
                97          97
                98          98
                99          99
               100         100
               101         101
               102         102
               103         103
               104         104
               105         105
               106         106
               107         107
               108         108
               109         109
               110         110
               111         111
               112         112
               113         113
               114         114
               115         115
               116         116
               117         117
               118         118
               119         119
               120         120
               121         121
               122         122
               123         123
               124         124
               125         125
               126         126
               127         127
               128         128
               129         129
               130         130
               131         131
               132         132

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

 
 
 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=    592
   number of dos      NEDOS =    301   number of ions     NIONS =    132
   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=   9269
   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  24  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   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 32.07121.75 32.07
  Ionic Valenz
   ZVAL   =  12.00  6.00  5.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00
   NELECT =     984.0000    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 =  0.42E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      38.94       262.76
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.943546  1.783044 12.112990  0.890280
  Thomas-Fermi vector in A             =   2.071264
 
 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          100
 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
   0.56382000  0.00210000  0.61918998
   0.80773002  0.25209999  0.60812998
   0.18424424  0.27011654  0.42301178
   0.53467707  0.25035272  0.49920340
   0.89542001  0.00210000  0.70907998
   0.27770609  0.01656067  0.51740146
   0.42638999  0.25209999  0.63919002
   0.71572000  0.00210000  0.71060002
   0.09040280  0.01384485  0.51594979
   0.67699347  0.00156368  0.47920970
   0.98742998  0.25209999  0.60659999
   0.37680884  0.27044404  0.42594653
   0.56382000  0.50209999  0.61918998
   0.80773002  0.75209999  0.60812998
   0.19029749  0.77093614  0.42117962
   0.53724899  0.75032203  0.49659585
   0.89542001  0.50209999  0.70907998
   0.27996058  0.52255290  0.51654774
   0.42638999  0.75209999  0.63919002
   0.71572000  0.50209999  0.71060002
   0.08923178  0.51435959  0.51407448
   0.67582920  0.49273094  0.47923314
   0.98742998  0.75209999  0.60659999
   0.37858507  0.77570803  0.41878794
   0.40213999  0.00210000  0.69928998
   0.48926803  0.99914527  0.56323457
   0.65132999  0.25209999  0.69782001
   0.02191795  0.26186612  0.50237184
   0.81397998  0.25209999  0.70288002
   0.19236144  0.26975597  0.51058288
   0.71098637  0.24708746  0.42286531
   0.60943033  0.25106085  0.55481420
   0.05182004  0.00210000  0.61939001
   0.44534133  0.02448510  0.43412074
   0.88916999  0.00210000  0.61432999
   0.27227337  0.01795731  0.42996390
   0.96811998  0.25209999  0.70147997
   0.35619273  0.27001971  0.51310973
   0.58575382  0.00496314  0.44409147
   0.73502999  0.00210000  0.61572999
   0.11102050  0.01799268  0.42656130
   0.51769000  0.25209999  0.67501998
   0.40213999  0.50209999  0.69928998
   0.48898472  0.50375898  0.56361629
   0.65132999  0.75209999  0.69782001
   0.02166153  0.76579469  0.50180896
   0.81397998  0.75209999  0.70288002
   0.19431184  0.76825772  0.51048395
   0.71110164  0.74584482  0.42941427
   0.61265435  0.75000152  0.55159839
   0.05182004  0.50209999  0.61939001
   0.44419751  0.51956584  0.42751981
   0.88916999  0.50209999  0.61432999
   0.27359986  0.51790313  0.42907512
   0.96811998  0.75209999  0.70147997
   0.35481590  0.77040803  0.51089136
   0.58543844  0.49756828  0.44284777
   0.73502999  0.50209999  0.61572999
   0.11039389  0.51893049  0.42467647
   0.51769000  0.75209999  0.67501998
 
 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
  14.32324318  0.01517366 17.33731938
  20.51933110  1.82156120 17.02763938
   4.68032780  1.95174065 11.84432976
  13.58271406  1.80893618 13.97769521
  22.74718713  0.01517366 19.85423947
   7.05481429  0.11965993 14.48724074
  10.83179519  1.82156120 17.89732050
  18.18210022  0.01517366 19.89680053
   2.29657633  0.10003669 14.44659410
  17.19829454  0.01129845 13.41787157
  25.08441649  1.82156120 16.98479964
   9.57222530  1.95410705 11.92650285
  14.32287242  3.62794880 17.33731938
  20.51896034  5.43433641 17.02763938
   4.83373270  5.57043791 11.79302929
  13.64768021  5.42148969 13.90468372
  22.74681637  3.62794880 19.85423947
   7.11171181  3.77573231 14.46333677
  10.83142443  5.43433641 17.89732050
  18.18172945  3.62794880 19.89680053
   2.26645659  3.71653117 14.39408555
  17.16835319  3.56025223 13.41852806
  25.08404573  5.43433641 16.98479964
   9.61697405  5.60491748 11.72606225
  10.21593524  0.01517366 19.58011938
  12.42859070  7.21937452 15.77056805
  16.54615559  1.82156120 19.53896022
   0.55660794  1.89212685 14.06641152
  20.67810476  1.82156120 19.68064070
   4.88653670  1.94913535 14.29632057
  18.06166588  1.78534287 11.84022856
  15.48174023  1.81405282 15.53479761
   1.31643119  0.01517366 17.34292031
  11.31340236  0.17691831 12.15538078
  22.58841195  0.01517366 17.20123983
   6.91680076  0.12975148 12.03898932
  24.59386665  1.82156120 19.64143919
   9.04849535  1.95104101 14.36707250
  14.88044634  0.03586140 12.43456112
  18.67265006  0.01517366 17.24043966
   2.82034383  0.13000702 11.94371626
  13.15117442  1.82156120 18.90055941
  10.21556447  3.62794880 19.58011938
  12.42176078  3.63993594 15.78125608
  16.54578482  5.43433641 19.53896022
   0.54972013  5.53328813 14.05065099
  20.67773399  5.43433641 19.68064070
   4.93571495  5.55108490 14.29355050
  18.06422414  5.38913939 12.02359970
  15.56327302  5.41917377 15.44475504
   1.31606042  3.62794880 17.34292031
  11.28397793  3.75414917 11.97055478
  22.58804119  3.62794880 17.20123983
   6.95012800  3.74213517 12.01410331
  24.59349589  5.43433641 19.64143919
   9.01314745  5.56662208 14.30495821
  14.87206899  3.59520468 12.39973767
  18.67227929  3.62794880 17.24043966
   2.80405401  3.74955842 11.89094124
  13.15080365  5.43433641 18.90055941
 


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


 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    70096. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      22769. kBytes
   fftplans  :       3157. kBytes
   grid      :       5639. kBytes
   one-center:        139. kBytes
   wavefun   :       8392. kBytes
 
     INWAV:  cpu time      0.0001: real time      0.0001
 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     984.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          476 (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      0.0195: real time      0.0197


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


    POTLOK:  cpu time      0.4640: real time      0.4757
    SETDIJ:  cpu time      0.0209: real time      0.0209
     EDDAV:  cpu time      9.5488: real time      9.6217
       DOS:  cpu time      0.0106: real time      0.0106
    --------------------------------------------
      LOOP:  cpu time     10.0443: real time     10.1290

 eigenvalue-minimisations  :  2368
 total energy-change (2. order) : 0.6749797E+04  (-0.3759060E+05)
 number of electron     984.0000000 magnetization 
 augmentation part      984.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1570.66203226
  Ewald energy   TEWEN  =     55472.68363031
  -Hartree energ DENC   =   -124408.81562351
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -50.54551099
  PAW double counting   =     62667.86276942   -59927.10251379
  entropy T*S    EENTRO =        -0.84453278
  eigenvalues    EBANDS =      1341.82372563
  atomic energy  EATOM  =     70084.07260720
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      6749.79658376 eV

  energy without entropy =     6750.64111653  energy(sigma->0) =     6750.21885014


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




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


     EDDAV:  cpu time     10.4131: real time     10.4281
       DOS:  cpu time      0.0064: real time      0.0064
    --------------------------------------------
      LOOP:  cpu time     10.4195: real time     10.4344

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.6460550E+04  (-0.6231870E+04)
 number of electron     984.0000000 magnetization 
 augmentation part      984.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1570.66203226
  Ewald energy   TEWEN  =     55472.68363031
  -Hartree energ DENC   =   -124408.81562351
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -50.54551099
  PAW double counting   =     62667.86276942   -59927.10251379
  entropy T*S    EENTRO =        -0.12579703
  eigenvalues    EBANDS =     -5119.44484645
  atomic energy  EATOM  =     70084.07260720
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       289.24674743 eV

  energy without entropy =      289.37254445  energy(sigma->0) =      289.30964594


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




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


     EDDAV:  cpu time     10.2494: real time     10.2615
       DOS:  cpu time      0.0064: real time      0.0064
    --------------------------------------------
      LOOP:  cpu time     10.2558: real time     10.2679

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.7648084E+03  (-0.7527740E+03)
 number of electron     984.0000000 magnetization 
 augmentation part      984.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1570.66203226
  Ewald energy   TEWEN  =     55472.68363031
  -Hartree energ DENC   =   -124408.81562351
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -50.54551099
  PAW double counting   =     62667.86276942   -59927.10251379
  entropy T*S    EENTRO =        -0.00003403
  eigenvalues    EBANDS =     -5884.37900976
  atomic energy  EATOM  =     70084.07260720
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -475.56165288 eV

  energy without entropy =     -475.56161886  energy(sigma->0) =     -475.56163587


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




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


     EDDAV:  cpu time     10.1579: real time     10.1694
       DOS:  cpu time      0.0049: real time      0.0049
    --------------------------------------------
      LOOP:  cpu time     10.1627: real time     10.1743

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.3131179E+02  (-0.3092365E+02)
 number of electron     984.0000000 magnetization 
 augmentation part      984.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1570.66203226
  Ewald energy   TEWEN  =     55472.68363031
  -Hartree energ DENC   =   -124408.81562351
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -50.54551099
  PAW double counting   =     62667.86276942   -59927.10251379
  entropy T*S    EENTRO =        -0.00001962
  eigenvalues    EBANDS =     -5915.69081314
  atomic energy  EATOM  =     70084.07260720
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -506.87344185 eV

  energy without entropy =     -506.87342223  energy(sigma->0) =     -506.87343204


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




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


     EDDAV:  cpu time     11.4081: real time     11.4314
       DOS:  cpu time      0.0048: real time      0.0048
    CHARGE:  cpu time      0.1628: real time      0.1630
    MIXING:  cpu time      0.0054: real time      0.0054
    --------------------------------------------
      LOOP:  cpu time     11.5811: real time     11.6046

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) :-0.1405527E+01  (-0.1402145E+01)
 number of electron     983.9999867 magnetization 
 augmentation part      125.5019295 magnetization 

 Broyden mixing:
  rms(total) = 0.54615E+01    rms(broyden)= 0.54615E+01
  rms(prec ) = 0.55888E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1570.66203226
  Ewald energy   TEWEN  =     55472.68363031
  -Hartree energ DENC   =   -124408.81562351
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -50.54551099
  PAW double counting   =     62667.86276942   -59927.10251379
  entropy T*S    EENTRO =        -0.00001920
  eigenvalues    EBANDS =     -5917.09634078
  atomic energy  EATOM  =     70084.07260720
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -508.27896908 eV

  energy without entropy =     -508.27894988  energy(sigma->0) =     -508.27895948


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




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


    POTLOK:  cpu time      0.3892: real time      0.3897
    SETDIJ:  cpu time      0.0196: real time      0.0198
     EDDAV:  cpu time     11.0259: real time     11.0664
       DOS:  cpu time      0.0053: real time      0.0053
    CHARGE:  cpu time      0.1745: real time      0.1751
    MIXING:  cpu time      0.0057: real time      0.0073
    --------------------------------------------
      LOOP:  cpu time     11.6203: real time     11.6636

 eigenvalue-minimisations  :  2976
 total energy-change (2. order) : 0.3862330E+02  (-0.9110027E+01)
 number of electron     983.9999860 magnetization 
 augmentation part      129.0584553 magnetization 

 Broyden mixing:
  rms(total) = 0.43194E+01    rms(broyden)= 0.43194E+01
  rms(prec ) = 0.43343E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8541
  1.8541

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1570.66203226
  Ewald energy   TEWEN  =     55472.68363031
  -Hartree energ DENC   =   -124447.36702421
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -33.76174701
  PAW double counting   =     70907.47359556   -68138.66676580
  entropy T*S    EENTRO =        -0.00625888
  eigenvalues    EBANDS =     -5884.74573773
  atomic energy  EATOM  =     70084.07260720
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -469.65566829 eV

  energy without entropy =     -469.64940941  energy(sigma->0) =     -469.65253885


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




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


    POTLOK:  cpu time      0.4274: real time      0.4378
    SETDIJ:  cpu time      0.0188: real time      0.0189
     EDDAV:  cpu time      9.9371: real time      9.9958
       DOS:  cpu time      0.0061: real time      0.0061
    CHARGE:  cpu time      0.1867: real time      0.1867
    MIXING:  cpu time      0.0055: real time      0.0055
    --------------------------------------------
      LOOP:  cpu time     10.5816: real time     10.6508

 eigenvalue-minimisations  :  2656
 total energy-change (2. order) : 0.4809568E+00  (-0.3065081E+01)
 number of electron     983.9999856 magnetization 
 augmentation part      130.0258259 magnetization 

 Broyden mixing:
  rms(total) = 0.16152E+01    rms(broyden)= 0.16152E+01
  rms(prec ) = 0.16243E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6080
  1.2431  1.9729

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1570.66203226
  Ewald energy   TEWEN  =     55472.68363031
  -Hartree energ DENC   =   -124495.49771605
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.67325508
  PAW double counting   =     84123.20416267   -81348.63357208
  entropy T*S    EENTRO =        -0.04118711
  eigenvalues    EBANDS =     -5850.95141360
  atomic energy  EATOM  =     70084.07260720
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -469.17471148 eV

  energy without entropy =     -469.13352436  energy(sigma->0) =     -469.15411792


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




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


    POTLOK:  cpu time      0.3909: real time      0.3913
    SETDIJ:  cpu time      0.0197: real time      0.0197
     EDDAV:  cpu time     10.3506: real time     10.3532
       DOS:  cpu time      0.0057: real time      0.0057
    CHARGE:  cpu time      0.1894: real time      0.1894
    MIXING:  cpu time      0.0045: real time      0.0050
    --------------------------------------------
      LOOP:  cpu time     10.9608: real time     10.9643

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.4150224E+00  (-0.4647826E+00)
 number of electron     983.9999858 magnetization 
 augmentation part      129.1986989 magnetization 

 Broyden mixing:
  rms(total) = 0.42385E+00    rms(broyden)= 0.42385E+00
  rms(prec ) = 0.43047E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4973
  2.2767  1.1076  1.1076

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1570.66203226
  Ewald energy   TEWEN  =     55472.68363031
  -Hartree energ DENC   =   -124509.35975408
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.86361559
  PAW double counting   =     89165.93648648   -86395.43936902
  entropy T*S    EENTRO =        -0.03987211
  eigenvalues    EBANDS =     -5832.41183450
  atomic energy  EATOM  =     70084.07260720
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -468.75968905 eV

  energy without entropy =     -468.71981694  energy(sigma->0) =     -468.73975300


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




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


    POTLOK:  cpu time      0.3767: real time      0.3884
    SETDIJ:  cpu time      0.0200: real time      0.0200
     EDDAV:  cpu time      9.9021: real time      9.9024
       DOS:  cpu time      0.0077: real time      0.0077
    CHARGE:  cpu time      0.1577: real time      0.1577
    MIXING:  cpu time      0.0050: real time      0.0050
    --------------------------------------------
      LOOP:  cpu time     10.4693: real time     10.4812

 eigenvalue-minimisations  :  2624
 total energy-change (2. order) : 0.3409100E-01  (-0.5285639E-01)
 number of electron     983.9999858 magnetization 
 augmentation part      129.3275932 magnetization 

 Broyden mixing:
  rms(total) = 0.16432E+00    rms(broyden)= 0.16432E+00
  rms(prec ) = 0.16809E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4228
  2.2790  1.1242  1.1440  1.1440

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1570.66203226
  Ewald energy   TEWEN  =     55472.68363031
  -Hartree energ DENC   =   -124506.21496590
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.06614206
  PAW double counting   =     90655.60377626   -87882.70821624
  entropy T*S    EENTRO =        -0.05329095
  eigenvalues    EBANDS =     -5838.70502893
  atomic energy  EATOM  =     70084.07260720
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -468.72559805 eV

  energy without entropy =     -468.67230710  energy(sigma->0) =     -468.69895258


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




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


    POTLOK:  cpu time      0.4254: real time      0.4258
    SETDIJ:  cpu time      0.0186: real time      0.0186
     EDDAV:  cpu time     10.5605: real time     10.5643
       DOS:  cpu time      0.0061: real time      0.0061
    CHARGE:  cpu time      0.1699: real time      0.1699
    MIXING:  cpu time      0.0054: real time      0.0054
    --------------------------------------------
      LOOP:  cpu time     11.1861: real time     11.1902

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.1251928E-01  (-0.7317307E-02)
 number of electron     983.9999858 magnetization 
 augmentation part      129.3474294 magnetization 

 Broyden mixing:
  rms(total) = 0.97335E-01    rms(broyden)= 0.97335E-01
  rms(prec ) = 0.10041E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4544
  2.0106  2.0106  1.1178  1.1178  1.0149

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1570.66203226
  Ewald energy   TEWEN  =     55472.68363031
  -Hartree energ DENC   =   -124509.75927562
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -23.85530986
  PAW double counting   =     90662.33875237   -87889.38957063
  entropy T*S    EENTRO =        -0.05422080
  eigenvalues    EBANDS =     -5835.43676257
  atomic energy  EATOM  =     70084.07260720
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -468.73811733 eV

  energy without entropy =     -468.68389653  energy(sigma->0) =     -468.71100693


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




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


    POTLOK:  cpu time      0.4313: real time      0.4416
    SETDIJ:  cpu time      0.0196: real time      0.0196
     EDDAV:  cpu time      9.9534: real time      9.9611
       DOS:  cpu time      0.0065: real time      0.0065
    CHARGE:  cpu time      0.1716: real time      0.1717
    MIXING:  cpu time      0.0064: real time      0.0064
    --------------------------------------------
      LOOP:  cpu time     10.5888: real time     10.6068

 eigenvalue-minimisations  :  2624
 total energy-change (2. order) :-0.1109519E-01  (-0.1102997E-02)
 number of electron     983.9999858 magnetization 
 augmentation part      129.3417560 magnetization 

 Broyden mixing:
  rms(total) = 0.36579E-01    rms(broyden)= 0.36579E-01
  rms(prec ) = 0.40206E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4900
  2.2933  2.2933  1.2048  0.9531  1.0977  1.0977

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1570.66203226
  Ewald energy   TEWEN  =     55472.68363031
  -Hartree energ DENC   =   -124515.77162769
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -23.72771105
  PAW double counting   =     90472.29963843   -87699.36422314
  entropy T*S    EENTRO =        -0.05487304
  eigenvalues    EBANDS =     -5829.54868580
  atomic energy  EATOM  =     70084.07260720
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -468.74921252 eV

  energy without entropy =     -468.69433948  energy(sigma->0) =     -468.72177600


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




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


    POTLOK:  cpu time      0.4644: real time      0.4745
    SETDIJ:  cpu time      0.0205: real time      0.0205
     EDDAV:  cpu time     10.3156: real time     10.3258
       DOS:  cpu time      0.0065: real time      0.0065
    CHARGE:  cpu time      0.2501: real time      0.2502
    MIXING:  cpu time      0.0107: real time      0.0107
    --------------------------------------------
      LOOP:  cpu time     11.0677: real time     11.0881

 eigenvalue-minimisations  :  2752
 total energy-change (2. order) :-0.6372246E-02  (-0.4514027E-03)
 number of electron     983.9999858 magnetization 
 augmentation part      129.3435479 magnetization 

 Broyden mixing:
  rms(total) = 0.18391E-01    rms(broyden)= 0.18391E-01
  rms(prec ) = 0.21190E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4874
  2.4640  2.4640  1.2273  1.2273  0.9887  1.0202  1.0202

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1570.66203226
  Ewald energy   TEWEN  =     55472.68363031
  -Hartree energ DENC   =   -124521.06897147
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -23.57786148
  PAW double counting   =     90462.43354123   -87689.43776843
  entropy T*S    EENTRO =        -0.05741100
  eigenvalues    EBANDS =     -5824.46538340
  atomic energy  EATOM  =     70084.07260720
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -468.75558476 eV

  energy without entropy =     -468.69817377  energy(sigma->0) =     -468.72687926


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




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


    POTLOK:  cpu time      0.4419: real time      0.4534
    SETDIJ:  cpu time      0.0179: real time      0.0179
     EDDAV:  cpu time     10.1006: real time     10.1083
       DOS:  cpu time      0.0061: real time      0.0061
    CHARGE:  cpu time      0.1669: real time      0.1669
    MIXING:  cpu time      0.0070: real time      0.0070
    --------------------------------------------
      LOOP:  cpu time     10.7404: real time     10.7598

 eigenvalue-minimisations  :  2704
 total energy-change (2. order) :-0.4510486E-02  (-0.1944266E-03)
 number of electron     983.9999858 magnetization 
 augmentation part      129.3382051 magnetization 

 Broyden mixing:
  rms(total) = 0.11204E-01    rms(broyden)= 0.11204E-01
  rms(prec ) = 0.13470E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5214
  2.6131  2.6131  1.4703  1.2566  1.2566  0.8960  1.0326  1.0326

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1570.66203226
  Ewald energy   TEWEN  =     55472.68363031
  -Hartree energ DENC   =   -124524.45325618
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -23.52866021
  PAW double counting   =     90409.33444563   -87636.36222826
  entropy T*S    EENTRO =        -0.05811891
  eigenvalues    EBANDS =     -5821.11054711
  atomic energy  EATOM  =     70084.07260720
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -468.76009525 eV

  energy without entropy =     -468.70197634  energy(sigma->0) =     -468.73103579


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




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


    POTLOK:  cpu time      0.4310: real time      0.4422
    SETDIJ:  cpu time      0.0198: real time      0.0198
     EDDAV:  cpu time     10.1691: real time     10.1732
       DOS:  cpu time      0.0057: real time      0.0057
    CHARGE:  cpu time      0.1756: real time      0.1756
    MIXING:  cpu time      0.0069: real time      0.0069
    --------------------------------------------
      LOOP:  cpu time     10.8081: real time     10.8234

 eigenvalue-minimisations  :  2720
 total energy-change (2. order) :-0.3614913E-02  (-0.7917698E-04)
 number of electron     983.9999858 magnetization 
 augmentation part      129.3401429 magnetization 

 Broyden mixing:
  rms(total) = 0.61299E-02    rms(broyden)= 0.61299E-02
  rms(prec ) = 0.78246E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5462
  2.7354  2.7354  2.0970  1.1046  1.1046  1.2000  0.9674  0.9856  0.9856

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1570.66203226
  Ewald energy   TEWEN  =     55472.68363031
  -Hartree energ DENC   =   -124527.43921151
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -23.47756479
  PAW double counting   =     90388.12975740   -87615.12636061
  entropy T*S    EENTRO =        -0.05870781
  eigenvalues    EBANDS =     -5818.20989262
  atomic energy  EATOM  =     70084.07260720
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -468.76371016 eV

  energy without entropy =     -468.70500235  energy(sigma->0) =     -468.73435626


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




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


    POTLOK:  cpu time      0.3871: real time      0.3965
    SETDIJ:  cpu time      0.0185: real time      0.0185
     EDDAV:  cpu time     10.0742: real time     10.0779
       DOS:  cpu time      0.0061: real time      0.0061
    CHARGE:  cpu time      0.1654: real time      0.1654
    MIXING:  cpu time      0.0052: real time      0.0052
    --------------------------------------------
      LOOP:  cpu time     10.6564: real time     10.6696

 eigenvalue-minimisations  :  2672
 total energy-change (2. order) :-0.2236106E-02  (-0.4064576E-04)
 number of electron     983.9999858 magnetization 
 augmentation part      129.3388417 magnetization 

 Broyden mixing:
  rms(total) = 0.30745E-02    rms(broyden)= 0.30745E-02
  rms(prec ) = 0.43565E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5752
  3.4564  2.3512  2.3512  1.2875  1.2006  1.2006  1.0360  1.0360  0.9163  0.9163

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1570.66203226
  Ewald energy   TEWEN  =     55472.68363031
  -Hartree energ DENC   =   -124529.72838965
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -23.44586970
  PAW double counting   =     90389.18239426   -87616.18613741
  entropy T*S    EENTRO =        -0.05901800
  eigenvalues    EBANDS =     -5815.94719553
  atomic energy  EATOM  =     70084.07260720
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -468.76594627 eV

  energy without entropy =     -468.70692827  energy(sigma->0) =     -468.73643727


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




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


    POTLOK:  cpu time      0.3990: real time      0.4103
    SETDIJ:  cpu time      0.0195: real time      0.0195
     EDDAV:  cpu time      9.8127: real time      9.8168
       DOS:  cpu time      0.0117: real time      0.0117
    CHARGE:  cpu time      0.1595: real time      0.1596
    MIXING:  cpu time      0.0067: real time      0.0067
    --------------------------------------------
      LOOP:  cpu time     10.4091: real time     10.4246

 eigenvalue-minimisations  :  2496
 total energy-change (2. order) :-0.1469369E-02  (-0.2253044E-04)
 number of electron     983.9999858 magnetization 
 augmentation part      129.3394966 magnetization 

 Broyden mixing:
  rms(total) = 0.21672E-02    rms(broyden)= 0.21672E-02
  rms(prec ) = 0.28413E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5898
  3.6521  2.3486  2.3486  1.6577  1.2663  1.2663  1.0594  1.0594  0.9373  0.9460
  0.9460

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1570.66203226
  Ewald energy   TEWEN  =     55472.68363031
  -Hartree energ DENC   =   -124531.36469593
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -23.42987736
  PAW double counting   =     90383.71904625   -87610.72533592
  entropy T*S    EENTRO =        -0.05920302
  eigenvalues    EBANDS =     -5814.32561943
  atomic energy  EATOM  =     70084.07260720
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -468.76741564 eV

  energy without entropy =     -468.70821261  energy(sigma->0) =     -468.73781413


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




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


    POTLOK:  cpu time      0.3753: real time      0.3851
    SETDIJ:  cpu time      0.0185: real time      0.0185
     EDDAV:  cpu time      9.0579: real time      9.0906
       DOS:  cpu time      0.0107: real time      0.0107
    CHARGE:  cpu time      0.1649: real time      0.1649
    MIXING:  cpu time      0.0197: real time      0.0197
    --------------------------------------------
      LOOP:  cpu time      9.6471: real time      9.6896

 eigenvalue-minimisations  :  2208
 total energy-change (2. order) :-0.8045532E-03  (-0.9925981E-05)
 number of electron     983.9999858 magnetization 
 augmentation part      129.3399902 magnetization 

 Broyden mixing:
  rms(total) = 0.11685E-02    rms(broyden)= 0.11685E-02
  rms(prec ) = 0.16185E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6669
  4.4345  2.4896  2.4896  2.2014  1.0965  1.0965  1.0739  1.0739  1.1099  1.1099
  0.9135  0.9135

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1570.66203226
  Ewald energy   TEWEN  =     55472.68363031
  -Hartree energ DENC   =   -124532.31203995
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -23.42334861
  PAW double counting   =     90388.17292676   -87615.18192546
  entropy T*S    EENTRO =        -0.05924244
  eigenvalues    EBANDS =     -5813.38286027
  atomic energy  EATOM  =     70084.07260720
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -468.76822019 eV

  energy without entropy =     -468.70897775  energy(sigma->0) =     -468.73859897


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




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


    POTLOK:  cpu time      0.4073: real time      0.4157
    SETDIJ:  cpu time      0.0205: real time      0.0205
     EDDAV:  cpu time      9.0520: real time      9.0572
       DOS:  cpu time      0.0067: real time      0.0080
    CHARGE:  cpu time      0.2284: real time      0.2284
    MIXING:  cpu time      0.0078: real time      0.0078
    --------------------------------------------
      LOOP:  cpu time      9.7228: real time      9.7377

 eigenvalue-minimisations  :  2128
 total energy-change (2. order) :-0.4929282E-03  (-0.8286733E-05)
 number of electron     983.9999858 magnetization 
 augmentation part      129.3402906 magnetization 

 Broyden mixing:
  rms(total) = 0.79814E-03    rms(broyden)= 0.79814E-03
  rms(prec ) = 0.96695E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6870
  4.8736  2.5301  2.5301  2.4019  1.2939  1.2939  1.0717  1.0717  1.0723  0.9854
  0.9854  0.9104  0.9104

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1570.66203226
  Ewald energy   TEWEN  =     55472.68363031
  -Hartree energ DENC   =   -124533.15659660
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -23.41875610
  PAW double counting   =     90386.22318171   -87613.23347727
  entropy T*S    EENTRO =        -0.05923888
  eigenvalues    EBANDS =     -5812.54209575
  atomic energy  EATOM  =     70084.07260720
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -468.76871312 eV

  energy without entropy =     -468.70947424  energy(sigma->0) =     -468.73909368


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




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


    POTLOK:  cpu time      0.4432: real time      0.4531
    SETDIJ:  cpu time      0.0209: real time      0.0209
     EDDAV:  cpu time      8.5565: real time      8.5621
       DOS:  cpu time      0.0066: real time      0.0066
    CHARGE:  cpu time      0.1886: real time      0.1886
    MIXING:  cpu time      0.0076: real time      0.0076
    --------------------------------------------
      LOOP:  cpu time      9.2235: real time      9.2390

 eigenvalue-minimisations  :  1984
 total energy-change (2. order) :-0.1257869E-03  (-0.1783254E-05)
 number of electron     983.9999858 magnetization 
 augmentation part      129.3403990 magnetization 

 Broyden mixing:
  rms(total) = 0.53892E-03    rms(broyden)= 0.53892E-03
  rms(prec ) = 0.64535E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7029
  5.3219  2.7437  2.4205  2.4205  1.4974  1.4974  1.0778  1.0778  1.1601  0.9918
  0.9918  0.9064  0.9064  0.8267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1570.66203226
  Ewald energy   TEWEN  =     55472.68363031
  -Hartree energ DENC   =   -124533.43558287
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -23.41744288
  PAW double counting   =     90386.23850750   -87613.24729386
  entropy T*S    EENTRO =        -0.05925997
  eigenvalues    EBANDS =     -5812.26603660
  atomic energy  EATOM  =     70084.07260720
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -468.76883891 eV

  energy without entropy =     -468.70957894  energy(sigma->0) =     -468.73920892


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




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


    POTLOK:  cpu time      0.3853: real time      0.3941
    SETDIJ:  cpu time      0.0203: real time      0.0203
     EDDAV:  cpu time      7.9016: real time      7.9020
       DOS:  cpu time      0.0060: real time      0.0060
    CHARGE:  cpu time      0.1759: real time      0.1759
    MIXING:  cpu time      0.0084: real time      0.0084
    --------------------------------------------
      LOOP:  cpu time      8.4977: real time      8.5068

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.6696046E-04  (-0.9183469E-06)
 number of electron     983.9999858 magnetization 
 augmentation part      129.3403414 magnetization 

 Broyden mixing:
  rms(total) = 0.29729E-03    rms(broyden)= 0.29728E-03
  rms(prec ) = 0.36884E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7497
  5.8500  3.0377  2.3883  2.3883  2.2732  1.1433  1.1433  1.2154  1.2154  1.0478
  1.0478  0.8821  0.8821  0.9167  0.8138

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1570.66203226
  Ewald energy   TEWEN  =     55472.68363031
  -Hartree energ DENC   =   -124533.63291537
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -23.41658915
  PAW double counting   =     90386.48637848   -87613.49388163
  entropy T*S    EENTRO =        -0.05926600
  eigenvalues    EBANDS =     -5812.07090197
  atomic energy  EATOM  =     70084.07260720
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -468.76890587 eV

  energy without entropy =     -468.70963987  energy(sigma->0) =     -468.73927287


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




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


    POTLOK:  cpu time      0.3799: real time      0.3932
    SETDIJ:  cpu time      0.0233: real time      0.0233
     EDDAV:  cpu time      7.9935: real time      7.9943
       DOS:  cpu time      0.0057: real time      0.0057
    CHARGE:  cpu time      0.1643: real time      0.1647
    MIXING:  cpu time      0.0090: real time      0.0090
    --------------------------------------------
      LOOP:  cpu time      8.5758: real time      8.5902

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.2781444E-04  (-0.4216130E-06)
 number of electron     983.9999858 magnetization 
 augmentation part      129.3403188 magnetization 

 Broyden mixing:
  rms(total) = 0.20779E-03    rms(broyden)= 0.20779E-03
  rms(prec ) = 0.24730E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7587
  6.2304  3.2389  2.4428  2.4428  2.2393  1.3475  1.3475  1.0733  1.0733  1.1067
  1.1067  0.9489  0.9489  0.9240  0.9240  0.7435

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1570.66203226
  Ewald energy   TEWEN  =     55472.68363031
  -Hartree energ DENC   =   -124533.74496163
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -23.41585497
  PAW double counting   =     90386.58601867   -87613.59242091
  entropy T*S    EENTRO =        -0.05926631
  eigenvalues    EBANDS =     -5811.96071830
  atomic energy  EATOM  =     70084.07260720
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -468.76893368 eV

  energy without entropy =     -468.70966737  energy(sigma->0) =     -468.73930052


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




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


    POTLOK:  cpu time      0.4197: real time      0.4318
    SETDIJ:  cpu time      0.0195: real time      0.0195
     EDDAV:  cpu time      8.0109: real time      8.0163
       DOS:  cpu time      0.0078: real time      0.0078
    CHARGE:  cpu time      0.1637: real time      0.1637
    MIXING:  cpu time      0.0081: real time      0.0081
    --------------------------------------------
      LOOP:  cpu time      8.6296: real time      8.6472

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1356019E-04  (-0.1698391E-06)
 number of electron     983.9999858 magnetization 
 augmentation part      129.3402805 magnetization 

 Broyden mixing:
  rms(total) = 0.13485E-03    rms(broyden)= 0.13485E-03
  rms(prec ) = 0.16177E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7673
  6.4695  3.3930  2.4732  2.4732  1.9183  1.9183  1.4432  1.1221  1.1221  1.2104
  1.0424  1.0424  0.9353  0.9353  0.9193  0.9193  0.7074

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1570.66203226
  Ewald energy   TEWEN  =     55472.68363031
  -Hartree energ DENC   =   -124533.79178368
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -23.41553794
  PAW double counting   =     90386.62176902   -87613.62815567
  entropy T*S    EENTRO =        -0.05926417
  eigenvalues    EBANDS =     -5811.91424457
  atomic energy  EATOM  =     70084.07260720
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -468.76894724 eV

  energy without entropy =     -468.70968307  energy(sigma->0) =     -468.73931515


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




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


    POTLOK:  cpu time      0.4556: real time      0.4675
    SETDIJ:  cpu time      0.0204: real time      0.0204
     EDDAV:  cpu time      7.7612: real time      7.7650
       DOS:  cpu time      0.0233: real time      0.0234
    CHARGE:  cpu time      0.1544: real time      0.1545
    MIXING:  cpu time      0.0086: real time      0.0086
    --------------------------------------------
      LOOP:  cpu time      8.4235: real time      8.4394

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.1133935E-04  (-0.1474907E-06)
 number of electron     983.9999858 magnetization 
 augmentation part      129.3402843 magnetization 

 Broyden mixing:
  rms(total) = 0.81873E-04    rms(broyden)= 0.81872E-04
  rms(prec ) = 0.98681E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7826
  6.6078  3.6922  2.5166  2.5166  2.1088  2.1088  1.2815  1.2815  1.2179  1.2179
  1.0559  1.0559  0.9565  0.9565  0.9556  0.9556  0.9070  0.6949

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1570.66203226
  Ewald energy   TEWEN  =     55472.68363031
  -Hartree energ DENC   =   -124533.81353939
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -23.41541193
  PAW double counting   =     90386.56233517   -87613.56873712
  entropy T*S    EENTRO =        -0.05926227
  eigenvalues    EBANDS =     -5811.89261282
  atomic energy  EATOM  =     70084.07260720
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -468.76895858 eV

  energy without entropy =     -468.70969631  energy(sigma->0) =     -468.73932745


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




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


    POTLOK:  cpu time      0.4928: real time      0.4992
    SETDIJ:  cpu time      0.0209: real time      0.0209
     EDDAV:  cpu time      7.6753: real time      7.6799
       DOS:  cpu time      0.0056: real time      0.0056
    --------------------------------------------
      LOOP:  cpu time      8.1946: real time      8.2055

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4757108E-05  (-0.6777471E-07)
 number of electron     983.9999858 magnetization 
 augmentation part      129.3402843 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1570.66203226
  Ewald energy   TEWEN  =     55472.68363031
  -Hartree energ DENC   =   -124533.82189422
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -23.41534920
  PAW double counting   =     90386.54119675   -87613.54739562
  entropy T*S    EENTRO =        -0.05926196
  eigenvalues    EBANDS =     -5811.88452886
  atomic energy  EATOM  =     70084.07260720
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -468.76896334 eV

  energy without entropy =     -468.70970138  energy(sigma->0) =     -468.73933236


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




 average (electrostatic) potential at core
  the test charge radii are     1.0698  0.9698  1.1712  0.9698
  (the norm of the test charge is              1.0000)
       1 -41.3033       2 -41.0140       3 -40.7106       4 -40.5259       5 -40.9309
       6 -41.2306       7 -41.3375       8 -41.0721       9 -40.8804      10 -40.5537
      11 -41.0632      12 -41.4142      13 -41.3307      14 -41.0384      15 -40.9917
      16 -40.5200      17 -41.0901      18 -41.4059      19 -41.2901      20 -40.9402
      21 -40.8347      22 -40.4634      23 -40.9641      24 -41.0662      25 -41.2673
      26 -40.8873      27 -40.5824      28 -40.4454      29 -40.8219      30 -40.8988
      31 -41.2705      32 -40.9173      33 -40.5753      34 -40.4743      35 -40.8405
      36 -41.0780      37 -89.9060      38 -90.7472      39 -90.8507      40 -91.0021
      41 -90.7096      42 -90.3779      43 -89.9361      44 -90.8121      45 -91.0251
      46 -91.0332      47 -90.8263      48 -90.6534      49 -89.9270      50 -90.7625
      51 -91.0841      52 -91.0057      53 -90.8686      54 -90.7028      55 -89.8824
      56 -90.6395      57 -90.9271      58 -90.9467      59 -90.7598      60 -90.2559
      61 -89.8578      62 -90.5904      63 -90.7162      64 -90.9240      65 -90.6290
      66 -90.1026      67 -89.8596      68 -90.6289      69 -90.7162      70 -90.9522
      71 -90.6274      72 -90.2530      73 -92.5224      74 -92.9398      75 -92.9339
      76 -92.5949      77 -92.9022      78 -92.9936      79 -92.4887      80 -93.0732
      81 -92.9689      82 -92.5658      83 -92.9085      84 -93.0003      85 -92.5206
      86 -92.9402      87 -92.9837      88 -92.6016      89 -92.9031      90 -92.9703
      91 -92.4602      92 -93.0732      93 -92.9761      94 -92.5409      95 -92.9075
      96 -92.9823      97 -90.2088      98 -90.6399      99 -91.0397     100 -91.1403
     101 -90.9803     102 -90.9684     103 -90.4976     104 -90.5187     105 -91.0650
     106 -90.9710     107 -90.9354     108 -91.0150     109 -90.8844     110 -91.2231
     111 -90.8045     112 -91.0960     113 -91.0875     114 -90.8342     115 -90.2161
     116 -90.6285     117 -91.0357     118 -91.0899     119 -90.9812     120 -91.0005
     121 -90.5206     122 -90.5051     123 -91.0486     124 -91.0183     125 -90.9375
     126 -90.9887     127 -90.8843     128 -91.0309     129 -90.7796     130 -91.0961
     131 -91.0607     132 -90.7353
 
 
 
 E-fermi :   0.6021     XC(G=0):  -6.5755     alpha+bet : -5.5692

 Fermi energy:         0.6021423638

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -14.1784      2.00000
      2     -14.0833      2.00000
      3     -13.8514      2.00000
      4     -13.7306      2.00000
      5     -13.6261      2.00000
      6     -13.3581      2.00000
      7     -13.2521      2.00000
      8     -13.1419      2.00000
      9     -12.8454      2.00000
     10     -12.6974      2.00000
     11     -12.6302      2.00000
     12     -12.5018      2.00000
     13     -12.4581      2.00000
     14     -12.4052      2.00000
     15     -12.3530      2.00000
     16     -12.3048      2.00000
     17     -12.3011      2.00000
     18     -12.2747      2.00000
     19     -12.2589      2.00000
     20     -12.2279      2.00000
     21     -12.2199      2.00000
     22     -12.2066      2.00000
     23     -12.1891      2.00000
     24     -12.1734      2.00000
     25     -12.1683      2.00000
     26     -12.1594      2.00000
     27     -12.1428      2.00000
     28     -12.1392      2.00000
     29     -12.1376      2.00000
     30     -12.1328      2.00000
     31     -12.1256      2.00000
     32     -12.1175      2.00000
     33     -12.1003      2.00000
     34     -12.0976      2.00000
     35     -12.0600      2.00000
     36     -12.0489      2.00000
     37     -12.0449      2.00000
     38     -12.0424      2.00000
     39     -12.0210      2.00000
     40     -12.0145      2.00000
     41     -11.9996      2.00000
     42     -11.9780      2.00000
     43     -11.9752      2.00000
     44     -11.9488      2.00000
     45     -11.9381      2.00000
     46     -11.9225      2.00000
     47     -11.9023      2.00000
     48     -11.8938      2.00000
     49     -11.8875      2.00000
     50     -11.8739      2.00000
     51     -11.8580      2.00000
     52     -11.8386      2.00000
     53     -11.8357      2.00000
     54     -11.8252      2.00000
     55     -11.8176      2.00000
     56     -11.8085      2.00000
     57     -11.7788      2.00000
     58     -11.7656      2.00000
     59     -11.7225      2.00000
     60     -11.6399      2.00000
     61     -11.5958      2.00000
     62     -11.5131      2.00000
     63     -11.4887      2.00000
     64     -11.4275      2.00000
     65     -11.3248      2.00000
     66     -11.0134      2.00000
     67     -10.9848      2.00000
     68     -10.9718      2.00000
     69     -10.9532      2.00000
     70     -10.9190      2.00000
     71     -10.8985      2.00000
     72     -10.8599      2.00000
     73      -9.0845      2.00000
     74      -9.0096      2.00000
     75      -8.9381      2.00000
     76      -8.8717      2.00000
     77      -8.7810      2.00000
     78      -8.7092      2.00000
     79      -8.7053      2.00000
     80      -8.6616      2.00000
     81      -8.5445      2.00000
     82      -8.4631      2.00000
     83      -8.4542      2.00000
     84      -8.4368      2.00000
     85      -8.3965      2.00000
     86      -8.3657      2.00000
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    488      -0.0248      1.99999
    489       0.0385      1.99993
    490       0.0865      1.99973
    491       0.1287      1.99918
    492       0.2858      1.97468
    493       1.0304      0.00246
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    592       4.4626      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
-19.131  -0.000   0.000   0.017   0.000 -19.133  -0.000   0.000
 -0.000 -19.192   0.010  -0.000  -0.015  -0.000 -19.192   0.010
  0.000   0.010 -19.213  -0.000   0.001   0.000   0.010 -19.213
  0.017  -0.000  -0.000 -19.191  -0.000   0.017  -0.000  -0.000
  0.000  -0.015   0.001  -0.000 -19.129   0.000  -0.015   0.001
-19.133  -0.000   0.000   0.017   0.000 -19.117  -0.000   0.000
 -0.000 -19.192   0.010  -0.000  -0.015  -0.000 -19.174   0.009
  0.000   0.010 -19.213  -0.000   0.001   0.000   0.009 -19.194
  0.017  -0.000  -0.000 -19.192  -0.000   0.016  -0.000  -0.000
  0.000  -0.015   0.001  -0.000 -19.131   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   0.000  -0.039  -0.010
  0.000   0.017  -0.045   0.001  -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  -0.042  -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  -0.046
  0.015   0.000  -0.000  -0.045   0.001   0.014   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  3.732   0.001  -0.004   1.026   0.005  -1.568  -0.001   0.004  -0.985  -0.005  -0.000   0.002  -0.002  -0.000  -0.439   0.001
  0.001   2.767   0.052  -0.001   0.267  -0.001  -0.647  -0.038   0.001  -0.255  -0.443   0.109  -0.077  -0.080  -0.000  -0.049
 -0.004   0.052   2.597  -0.005   0.110   0.003  -0.037  -0.525   0.004  -0.079   0.589  -0.085  -0.033   0.035   0.002  -0.012
  1.026  -0.001  -0.005   3.779   0.001  -0.987   0.001   0.004  -1.651  -0.001  -0.003   0.003   0.000  -0.001  -0.445   0.000
  0.005   0.267   0.110   0.001   4.363  -0.005  -0.254  -0.078  -0.001  -2.171  -0.443   0.161  -0.399  -0.180  -0.001   0.016
 -1.568  -0.001   0.003  -0.987  -0.005   1.406   0.002  -0.003   0.946   0.004  -0.000  -0.001   0.001   0.000   0.396  -0.000
 -0.001  -0.647  -0.037   0.001  -0.254   0.002   0.530   0.025  -0.001   0.243   0.449  -0.139   0.135   0.054   0.000  -0.018
  0.004  -0.038  -0.525   0.004  -0.078  -0.003   0.025   0.452  -0.003   0.050  -0.612   0.147   0.050   0.032  -0.001  -0.009
 -0.985   0.001   0.004  -1.651  -0.001   0.946  -0.001  -0.003   1.526   0.002   0.003  -0.003  -0.000   0.000   0.491  -0.000
 -0.005  -0.255  -0.079  -0.001  -2.171   0.004   0.243   0.050   0.002   1.982   0.432  -0.166   0.413   0.175   0.000  -0.066
 -0.000  -0.443   0.589  -0.003  -0.443  -0.000   0.449  -0.612   0.003   0.432   2.526  -0.615   0.014   0.220   0.000   0.003
  0.002   0.109  -0.085   0.003   0.161  -0.001  -0.139   0.147  -0.003  -0.166  -0.615   0.192  -0.021  -0.067  -0.001   0.003
 -0.002  -0.077  -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
 -0.000  -0.080   0.035  -0.001  -0.180   0.000   0.054   0.032   0.000   0.175   0.220  -0.067   0.043   0.071   0.000  -0.008
 -0.439  -0.000   0.002  -0.445  -0.001   0.396   0.000  -0.001   0.491   0.000   0.000  -0.001  -0.000   0.000   0.222  -0.000
  0.001  -0.049  -0.012   0.000   0.016  -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   0.002   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   0.019   0.002  -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      0.1554: real time      0.1556
    FORLOC:  cpu time      0.0109: real time      0.0109
    FORNL :  cpu time      3.0291: real time      3.0336
    STRESS:  cpu time      5.2980: real time      5.3015
    FORCOR:  cpu time      0.3310: real time      0.3314
    FORHAR:  cpu time      0.0819: real time      0.0821
    MIXING:  cpu time      0.0066: real time      0.0066
    OFIELD:  cpu time      0.0001: real time      0.0003

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1570.66203  1570.66203  1570.66203
  Ewald   84563.44494 91286.45152************    -3.63016  -303.30865   407.17480
  Hartree105489.58866111832.87874-92788.66108    -2.49197  -165.33560   695.82296
  E(xc)   -4269.61033 -4270.34945 -4284.76981     0.01141    -0.88229    -3.40537
  Local  ************************200168.12407     5.98770   455.05647 -1121.77034
  n-local  4122.83557  4116.62728  4107.67314    -0.11536     0.02134    16.77497
  augment  -504.40449  -504.18586  -529.23621    -0.01078    -1.54744    -5.34182
  Kinetic 11958.44792 11961.54883 12113.57646     0.33041    20.42413    13.40638
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.26510    -0.50997   -20.26792     0.08125     4.42796     2.66159
  in kB      -0.08264    -0.15898    -6.31815     0.02533     1.38034     0.82970
  external pressure =       -2.19 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
 -----------------------------------------------------------------------------------------------
   -.296E+02 -.243E+02 0.168E+04   0.295E+02 0.208E+02 -.168E+04   0.864E-01 0.234E+01 -.449E+01   -.167E-04 0.733E-05 0.478E-05
   0.480E+02 0.127E+02 0.623E+03   -.482E+02 -.121E+02 -.622E+03   0.173E+00 -.577E+00 -.677E+00   0.512E-04 -.614E-04 0.110E-03
   0.108E+03 0.804E+02 -.649E+03   -.108E+03 -.783E+02 0.650E+03   0.220E+00 -.212E+01 -.114E+01   -.485E-04 -.404E-04 -.938E-04
   0.458E+01 0.349E+02 0.139E+04   -.468E+01 -.319E+02 -.139E+04   0.786E-01 -.275E+01 0.134E+01   0.108E-03 0.205E-04 0.168E-03
   0.443E+02 0.428E+01 0.243E+03   -.447E+02 -.310E+01 -.243E+03   0.345E+00 -.119E+01 0.230E+00   -.179E-04 0.181E-04 0.805E-04
   0.164E+03 -.646E+02 -.776E+03   -.165E+03 0.624E+02 0.775E+03   0.390E+00 0.221E+01 0.521E+00   -.344E-04 0.376E-04 -.382E-04
   0.104E+02 -.244E+02 0.175E+04   -.104E+02 0.209E+02 -.174E+04   0.398E-01 0.239E+01 -.450E+01   -.435E-04 -.146E-04 0.145E-03
   0.387E+02 0.128E+02 0.688E+03   -.388E+02 -.122E+02 -.688E+03   0.620E-01 -.621E+00 -.524E+00   0.252E-04 -.804E-04 0.463E-04
   0.106E+03 0.756E+02 -.442E+03   -.107E+03 -.734E+02 0.443E+03   0.723E+00 -.229E+01 -.814E+00   -.176E-04 -.427E-04 -.102E-03
   0.296E+02 0.354E+02 0.143E+04   -.296E+02 -.323E+02 -.143E+04   -.124E-01 -.276E+01 0.144E+01   -.133E-03 0.129E-04 0.401E-03
   0.638E+02 0.511E+01 0.331E+03   -.640E+02 -.396E+01 -.331E+03   0.170E+00 -.117E+01 0.445E+00   0.367E-04 0.659E-05 -.489E-04
   0.707E+02 -.567E+02 -.649E+03   -.708E+02 0.551E+02 0.648E+03   0.916E-01 0.159E+01 0.420E+00   -.206E-04 0.240E-04 -.758E-04
   0.396E+02 -.246E+02 0.175E+04   -.395E+02 0.211E+02 -.174E+04   -.443E-01 0.241E+01 -.449E+01   -.334E-03 -.276E-04 0.946E-03
   0.352E+01 0.114E+02 0.675E+03   -.329E+01 -.109E+02 -.674E+03   -.234E+00 -.554E+00 -.666E+00   -.237E-04 -.104E-03 0.162E-03
   0.320E+02 0.701E+02 -.401E+03   -.317E+02 -.680E+02 0.402E+03   -.272E+00 -.210E+01 -.570E+00   0.746E-04 -.255E-04 -.107E-03
   0.255E+02 0.351E+02 0.141E+04   -.254E+02 -.321E+02 -.141E+04   -.836E-01 -.276E+01 0.139E+01   -.135E-04 0.537E-04 0.799E-03
   0.223E+02 0.741E+01 0.364E+03   -.222E+02 -.621E+01 -.365E+03   -.127E+00 -.121E+01 0.515E+00   0.316E-04 0.321E-04 -.107E-03
   -.715E+01 -.515E+02 -.643E+03   0.759E+01 0.502E+02 0.643E+03   -.435E+00 0.125E+01 0.731E+00   0.696E-04 -.243E-04 -.440E-04
   0.270E+02 -.245E+02 0.169E+04   -.268E+02 0.209E+02 -.169E+04   -.128E+00 0.240E+01 -.448E+01   0.425E-03 -.267E-04 0.741E-03
   -.360E+02 0.103E+02 0.626E+03   0.363E+02 -.982E+01 -.625E+03   -.300E+00 -.451E+00 -.824E+00   -.251E-04 -.870E-04 0.945E-04
   -.396E+02 0.706E+02 -.454E+03   0.410E+02 -.686E+02 0.454E+03   -.137E+01 -.195E+01 -.803E+00   -.147E-04 -.297E-04 -.345E-04
   -.565E+01 0.350E+02 0.135E+04   0.571E+01 -.319E+02 -.135E+04   -.438E-01 -.275E+01 0.126E+01   0.283E-03 0.306E-04 0.164E-03
   -.256E+02 0.752E+01 0.342E+03   0.259E+02 -.630E+01 -.343E+03   -.275E+00 -.122E+01 0.283E+00   -.123E-05 0.396E-04 -.326E-04
   -.754E+02 -.637E+02 -.700E+03   0.758E+02 0.615E+02 0.700E+03   -.380E+00 0.226E+01 0.715E+00   0.381E-04 0.327E-04 0.224E-04
   -.985E+01 -.241E+02 0.164E+04   0.992E+01 0.206E+02 -.163E+04   -.576E-01 0.238E+01 -.450E+01   0.308E-03 -.128E-05 -.594E-03
   -.522E+02 0.990E+01 0.560E+03   0.522E+02 -.945E+01 -.559E+03   0.176E-01 -.462E+00 -.935E+00   -.303E-04 -.566E-04 0.481E-04
   -.127E+03 0.751E+02 -.514E+03   0.127E+03 -.731E+02 0.515E+03   -.171E+00 -.200E+01 -.118E+01   -.205E-04 -.283E-04 -.362E-04
   -.325E+02 0.349E+02 0.131E+04   0.325E+02 -.319E+02 -.131E+04   0.119E-01 -.273E+01 0.123E+01   -.880E-04 -.604E-05 -.329E-03
   -.761E+02 0.718E+01 0.269E+03   0.763E+02 -.601E+01 -.269E+03   -.173E+00 -.119E+01 0.914E-01   -.286E-04 0.299E-04 0.413E-04
   -.206E+03 -.671E+02 -.884E+03   0.206E+03 0.644E+02 0.882E+03   0.234E+00 0.265E+01 0.174E+01   -.112E-03 0.405E-04 -.108E-03
   -.364E+02 -.243E+02 0.162E+04   0.363E+02 0.208E+02 -.162E+04   0.408E-01 0.235E+01 -.448E+01   -.338E-03 0.258E-04 -.581E-03
   -.804E+00 0.120E+02 0.554E+03   0.664E+00 -.115E+02 -.554E+03   0.131E+00 -.525E+00 -.907E+00   -.164E-05 -.602E-04 0.172E-03
   -.808E+02 0.771E+02 -.680E+03   0.805E+02 -.750E+02 0.682E+03   0.326E+00 -.216E+01 -.124E+01   0.361E-05 -.336E-04 -.172E-03
   -.238E+02 0.348E+02 0.132E+04   0.236E+02 -.318E+02 -.132E+04   0.141E+00 -.272E+01 0.126E+01   -.167E-03 0.170E-04 0.457E-04
   -.344E+02 0.446E+01 0.179E+03   0.341E+02 -.335E+01 -.179E+03   0.281E+00 -.112E+01 0.336E+00   -.220E-04 0.274E-04 0.745E-04
   0.135E+02 -.668E+02 -.961E+03   -.138E+02 0.647E+02 0.960E+03   0.237E+00 0.212E+01 0.284E+00   0.443E-04 -.686E-06 -.194E-03
   -.151E+02 0.170E+02 0.871E+03   0.150E+02 -.188E+02 -.875E+03   0.250E-01 0.235E+01 0.385E+01   -.709E-05 -.152E-05 -.676E-05
   0.254E+02 -.122E+02 0.295E+03   -.257E+02 0.121E+02 -.296E+03   0.246E+00 0.106E+00 0.634E+00   0.230E-04 0.445E-05 0.383E-04
   0.552E+02 -.641E+02 -.368E+03   -.555E+02 0.659E+02 0.368E+03   0.359E+00 -.180E+01 -.312E+00   -.959E-05 -.172E-05 -.238E-04
   0.155E+01 -.319E+02 0.682E+03   -.155E+01 0.330E+02 -.680E+03   -.171E-01 -.820E+00 -.185E+01   0.530E-04 -.494E-05 0.569E-04
   0.218E+02 -.782E+01 0.118E+03   -.219E+02 0.799E+01 -.118E+03   0.111E+00 -.170E+00 -.687E+00   -.919E-05 -.376E-05 0.477E-04
   0.948E+02 0.582E+02 -.489E+03   -.949E+02 -.602E+02 0.494E+03   0.109E+00 0.197E+01 -.524E+01   -.152E-04 0.823E-05 -.320E-04
   0.477E+01 0.171E+02 0.905E+03   -.479E+01 -.189E+02 -.909E+03   0.233E-01 0.235E+01 0.394E+01   -.248E-04 0.394E-05 0.802E-04
   0.200E+02 -.966E+01 0.320E+03   -.201E+02 0.945E+01 -.320E+03   0.419E-01 0.209E+00 0.605E+00   0.270E-04 0.638E-05 0.244E-05
   0.594E+02 -.591E+02 -.291E+03   -.597E+02 0.607E+02 0.292E+03   0.368E+00 -.161E+01 -.597E+00   -.137E-04 -.788E-07 -.280E-04
   0.144E+02 -.341E+02 0.704E+03   -.144E+02 0.353E+02 -.703E+03   -.427E-02 -.893E+00 -.182E+01   -.482E-04 -.977E-05 0.169E-03
   0.294E+02 -.130E+02 0.184E+03   -.294E+02 0.133E+02 -.184E+03   0.700E-01 -.278E+00 0.412E-01   0.226E-04 -.265E-05 -.165E-04
   0.374E+02 0.558E+02 -.426E+03   -.375E+02 -.579E+02 0.430E+03   0.125E+00 0.206E+01 -.378E+01   0.144E-04 0.540E-05 -.634E-04
   0.201E+02 0.172E+02 0.904E+03   -.200E+02 -.190E+02 -.908E+03   -.709E-01 0.236E+01 0.399E+01   -.157E-03 0.297E-04 0.530E-03
   0.150E+01 -.122E+02 0.320E+03   -.127E+01 0.121E+02 -.321E+03   -.227E+00 0.933E-01 0.644E+00   -.503E-05 0.422E-05 0.499E-04
   0.133E+02 -.559E+02 -.268E+03   -.130E+02 0.574E+02 0.268E+03   -.290E+00 -.148E+01 -.428E+00   0.334E-04 0.111E-05 -.541E-04
   0.131E+02 -.323E+02 0.690E+03   -.130E+02 0.334E+02 -.689E+03   -.375E-01 -.877E+00 -.173E+01   -.454E-05 -.199E-04 0.361E-03
   0.979E+01 -.124E+02 0.195E+03   -.969E+01 0.126E+02 -.195E+03   -.992E-01 -.236E+00 0.176E+00   0.175E-04 -.585E-05 -.257E-04
   -.671E+01 0.539E+02 -.405E+03   0.704E+01 -.557E+02 0.409E+03   -.333E+00 0.181E+01 -.336E+01   0.438E-04 0.635E-05 -.580E-04
   0.138E+02 0.169E+02 0.877E+03   -.138E+02 -.187E+02 -.881E+03   -.989E-01 0.236E+01 0.393E+01   0.218E-03 0.248E-04 0.418E-03
   -.210E+02 -.124E+02 0.304E+03   0.213E+02 0.122E+02 -.305E+03   -.363E+00 0.113E+00 0.635E+00   -.145E-04 0.430E-05 0.415E-04
   -.248E+02 -.601E+02 -.266E+03   0.254E+02 0.617E+02 0.266E+03   -.612E+00 -.159E+01 -.252E+00   0.196E-04 -.662E-05 -.162E-04
   -.232E+01 -.301E+02 0.661E+03   0.236E+01 0.311E+02 -.660E+03   -.670E-01 -.786E+00 -.184E+01   0.102E-03 -.714E-05 0.575E-04
   -.113E+02 -.821E+01 0.165E+03   0.114E+02 0.838E+01 -.165E+03   -.178E+00 -.163E+00 -.546E+00   -.578E-05 -.583E-05 0.105E-04
   -.414E+02 0.566E+02 -.455E+03   0.417E+02 -.587E+02 0.461E+03   -.348E+00 0.204E+01 -.585E+01   0.104E-04 0.172E-04 -.249E-04
   -.487E+01 0.167E+02 0.848E+03   0.489E+01 -.185E+02 -.852E+03   -.244E-01 0.237E+01 0.376E+01   0.146E-03 -.228E-04 -.317E-03
   -.275E+02 -.125E+02 0.277E+03   0.276E+02 0.124E+02 -.278E+03   -.611E-01 0.572E-01 0.796E+00   -.217E-04 0.604E-05 0.292E-04
   -.619E+02 -.652E+02 -.281E+03   0.622E+02 0.669E+02 0.281E+03   -.313E+00 -.173E+01 -.164E+00   -.753E-05 -.101E-04 0.692E-05
   -.159E+02 -.293E+02 0.639E+03   0.159E+02 0.303E+02 -.637E+03   0.132E-02 -.717E+00 -.192E+01   -.429E-04 0.943E-05 -.180E-03
   -.351E+02 -.847E+01 0.137E+03   0.351E+02 0.863E+01 -.136E+03   -.464E-01 -.158E+00 -.858E+00   -.149E-04 -.802E-05 0.378E-04
   -.110E+03 0.546E+02 -.512E+03   0.110E+03 -.569E+02 0.517E+03   0.207E-02 0.223E+01 -.535E+01   -.678E-04 0.188E-04 -.106E-03
   -.184E+02 0.170E+02 0.842E+03   0.184E+02 -.188E+02 -.846E+03   0.232E-01 0.236E+01 0.367E+01   -.172E-03 -.277E-04 -.324E-03
   0.540E+01 -.109E+02 0.266E+03   -.581E+01 0.108E+02 -.267E+03   0.412E+00 0.173E+00 0.681E+00   -.111E-04 0.464E-05 0.787E-04
   -.365E+02 -.601E+02 -.387E+03   0.359E+02 0.618E+02 0.387E+03   0.637E+00 -.172E+01 -.393E+00   -.294E-04 -.635E-05 -.744E-04
   -.125E+02 -.307E+02 0.647E+03   0.125E+02 0.318E+02 -.645E+03   0.294E-01 -.781E+00 -.191E+01   -.581E-04 0.209E-05 0.148E-05
   -.191E+02 -.939E+01 0.101E+03   0.191E+02 0.958E+01 -.101E+03   0.595E-02 -.193E+00 -.755E+00   -.110E-04 -.800E-05 0.506E-04
   0.120E+02 0.553E+02 -.622E+03   -.121E+02 -.574E+02 0.628E+03   0.125E+00 0.207E+01 -.549E+01   0.285E-04 0.829E-05 -.176E-03
   -.113E+02 0.251E+01 -.367E+03   0.208E+02 -.312E+01 0.370E+03   -.916E+01 0.613E+00 -.302E+01   -.243E-05 0.140E-04 0.302E-04
   -.654E+02 -.173E+00 -.131E+03   0.675E+02 0.171E+00 0.119E+03   -.189E+01 0.346E-03 0.120E+02   -.258E-04 0.104E-05 0.596E-04
   0.620E+02 -.104E+02 -.383E+03   -.583E+02 0.103E+02 0.373E+03   -.371E+01 0.146E+00 0.100E+02   -.121E-04 -.756E-06 -.782E-04
   0.340E+02 -.467E+01 -.322E+03   -.423E+02 0.504E+01 0.317E+03   0.835E+01 -.372E+00 0.407E+01   -.889E-05 0.483E-06 -.265E-04
   -.891E+02 -.682E-01 -.289E+03   0.870E+02 0.724E-01 0.300E+03   0.242E+01 -.345E-02 -.119E+02   0.366E-05 0.248E-04 0.752E-04
   0.609E+02 -.353E+01 -.576E+03   -.627E+02 0.428E+01 0.587E+03   0.183E+01 -.756E+00 -.102E+02   0.806E-04 -.593E-05 -.860E-04
   0.196E+03 0.176E+00 -.334E+03   -.200E+03 -.215E+00 0.325E+03   0.390E+01 0.412E-01 0.110E+02   0.449E-04 0.134E-05 -.141E-04
   -.826E+01 -.221E-01 -.307E+03   0.148E+02 0.278E-01 0.315E+03   -.615E+01 -.110E-01 -.970E+01   -.218E-04 0.254E-04 0.204E-03
   0.159E+02 0.110E+01 -.448E+03   -.782E+01 -.122E+01 0.455E+03   -.805E+01 0.114E+00 -.718E+01   -.374E-04 0.866E-06 -.418E-04
   -.165E+03 -.206E+01 -.366E+03   0.168E+03 0.332E+01 0.377E+03   -.320E+01 -.126E+01 -.111E+02   -.841E-04 0.140E-04 -.391E-06
   -.505E+02 -.308E+00 -.248E+03   0.416E+02 0.251E+00 0.242E+03   0.821E+01 0.842E-01 0.617E+01   -.152E-04 -.200E-05 0.574E-04
   0.358E+02 -.941E+01 -.372E+03   -.429E+02 0.871E+01 0.363E+03   0.715E+01 0.680E+00 0.891E+01   0.316E-04 -.200E-05 -.445E-04
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   0.635E+02 0.325E+01 -.571E+03   -.662E+02 -.387E+01 0.582E+03   0.274E+01 0.634E+00 -.104E+02   0.811E-04 0.683E-05 -.833E-04
   0.196E+03 0.520E-01 -.334E+03   -.200E+03 -.354E-01 0.324E+03   0.393E+01 -.181E-01 0.109E+02   0.437E-04 -.126E-05 -.301E-04
   -.826E+01 0.104E-01 -.306E+03   0.148E+02 -.149E-01 0.315E+03   -.616E+01 0.114E-01 -.970E+01   -.224E-04 -.254E-04 0.225E-03
   0.202E+02 -.117E+01 -.442E+03   -.119E+02 0.154E+01 0.450E+03   -.824E+01 -.352E+00 -.726E+01   -.356E-04 -.541E-06 -.407E-04
   -.164E+03 0.247E+01 -.360E+03   0.167E+03 -.377E+01 0.371E+03   -.315E+01 0.130E+01 -.110E+02   -.853E-04 -.146E-04 -.288E-05
   -.508E+02 0.684E+00 -.248E+03   0.419E+02 -.728E+00 0.242E+03   0.820E+01 0.532E-01 0.619E+01   -.195E-04 0.184E-05 0.489E-04
   0.328E+02 0.107E+02 -.375E+03   -.414E+02 -.104E+02 0.369E+03   0.855E+01 -.251E+00 0.660E+01   0.290E-04 0.119E-05 -.152E-04
   0.234E+03 0.125E-01 -.411E+03   -.235E+03 -.214E-01 0.416E+03   0.110E+01 0.358E-01 -.515E+01   0.237E-04 0.395E-04 -.122E-03
   0.149E+03 0.275E+01 -.426E+03   -.153E+03 -.300E+01 0.425E+03   0.382E+01 0.261E+00 0.138E+01   -.995E-04 0.983E-06 -.574E-05
   0.761E+02 0.452E-01 -.365E+03   -.802E+02 -.449E-01 0.365E+03   0.365E+01 -.236E-02 0.637E+00   -.740E-04 0.136E-04 0.168E-03
   0.157E+03 -.304E+01 -.370E+03   -.161E+03 0.292E+01 0.368E+03   0.411E+01 0.132E+00 0.264E+01   0.310E-04 -.352E-05 0.535E-05
   -.383E+02 0.166E-01 -.351E+03   0.376E+02 -.168E-01 0.353E+03   0.366E+00 -.158E-03 -.389E+01   -.707E-04 0.129E-04 0.188E-03
   0.560E+02 -.340E+01 -.678E+03   -.565E+02 0.362E+01 0.682E+03   0.485E+00 -.221E+00 -.388E+01   -.185E-04 -.302E-05 -.104E-03
   -.207E+03 -.160E+02 -.448E+03   0.209E+03 0.161E+02 0.446E+03   -.179E+01 -.937E-01 0.241E+01   -.125E-03 0.348E-05 -.210E-03
   -.123E+03 -.698E+00 -.407E+03   0.127E+03 0.670E+00 0.408E+03   -.387E+01 0.295E-01 -.126E+01   0.386E-04 0.184E-05 0.152E-04
   -.204E+03 0.355E+00 -.453E+03   0.208E+03 -.336E+00 0.455E+03   -.351E+01 0.704E-02 -.213E+01   -.659E-04 0.376E-05 0.107E-03
   -.316E+02 0.109E+01 -.459E+03   0.357E+02 -.890E+00 0.459E+03   -.404E+01 -.190E+00 -.106E+00   0.831E-04 0.438E-05 -.124E-04
   -.841E+02 -.389E-01 -.166E+03   0.846E+02 0.425E-01 0.163E+03   -.545E+00 -.764E-02 0.403E+01   0.574E-04 -.220E-05 0.572E-04
   0.291E+02 -.706E+01 -.472E+03   -.280E+02 0.717E+01 0.468E+03   -.115E+01 -.109E+00 0.377E+01   0.711E-04 0.186E-04 -.664E-04
   -.219E+03 -.464E-01 -.359E+03   0.222E+03 0.466E-01 0.361E+03   -.285E+01 0.447E-02 -.291E+01   0.140E-03 0.149E-04 0.105E-03
   0.556E+02 -.113E+01 -.622E+03   -.529E+02 0.976E+00 0.625E+03   -.260E+01 0.155E+00 -.343E+01   0.106E-03 -.140E-06 -.252E-05
   -.452E+02 0.896E-01 -.354E+03   0.440E+02 0.939E-01 0.349E+03   0.125E+01 -.186E+00 0.472E+01   -.618E-04 0.198E-04 -.115E-03
   -.260E+02 -.193E+00 -.222E+03   0.229E+02 0.198E+00 0.220E+03   0.255E+01 -.625E-02 0.319E+01   -.753E-04 0.375E-05 0.170E-04
   0.162E+03 0.177E+01 -.465E+03   -.165E+03 -.226E+01 0.462E+03   0.323E+01 0.488E+00 0.344E+01   -.525E-04 0.124E-04 -.993E-04
   0.732E+02 0.105E+00 -.488E+03   -.728E+02 -.865E-01 0.492E+03   -.508E+00 -.399E-01 -.494E+01   0.123E-04 0.106E-04 0.851E-04
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   0.150E+03 -.246E+01 -.423E+03   -.154E+03 0.263E+01 0.421E+03   0.380E+01 -.177E+00 0.138E+01   -.995E-04 -.216E-05 -.595E-05
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   -.124E+03 0.522E+00 -.411E+03   0.128E+03 -.478E+00 0.413E+03   -.341E+01 -.409E-01 -.172E+01   0.246E-04 -.374E-06 0.180E-04
   -.205E+03 -.201E+00 -.451E+03   0.209E+03 0.220E+00 0.454E+03   -.352E+01 0.704E-02 -.218E+01   -.713E-04 -.467E-05 0.109E-03
   -.354E+02 -.706E-01 -.438E+03   0.397E+02 -.148E+00 0.438E+03   -.436E+01 0.237E+00 0.309E+00   0.820E-04 -.734E-05 -.153E-04
   -.842E+02 -.102E-01 -.165E+03   0.847E+02 0.175E-01 0.162E+03   -.528E+00 -.108E-01 0.402E+01   0.573E-04 0.304E-05 0.635E-04
   0.336E+02 0.565E+01 -.448E+03   -.327E+02 -.594E+01 0.444E+03   -.920E+00 0.296E+00 0.376E+01   0.692E-04 -.122E-04 -.777E-04
   -.219E+03 -.140E-01 -.359E+03   0.222E+03 0.880E-02 0.361E+03   -.285E+01 0.106E-01 -.290E+01   0.136E-03 -.150E-04 0.484E-04
   0.457E+02 0.184E+01 -.614E+03   -.425E+02 -.172E+01 0.617E+03   -.319E+01 -.107E+00 -.298E+01   0.109E-03 0.145E-05 -.143E-04
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   0.166E+03 -.262E+01 -.440E+03   -.169E+03 0.316E+01 0.436E+03   0.285E+01 -.530E+00 0.340E+01   -.542E-04 -.879E-05 -.111E-03
   0.726E+02 -.432E-01 -.487E+03   -.720E+02 0.462E-01 0.492E+03   -.816E+00 -.134E-02 -.458E+01   0.173E-04 -.109E-04 0.427E-04
 -----------------------------------------------------------------------------------------------
   -.231E+01 0.845E+00 0.471E+02   0.625E-12 -.170E-12 -.103E-10   0.231E+01 -.858E+00 -.471E+02   -.350E-03 -.276E-03 0.230E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.12443      5.41801      0.70952        -0.022602     -1.113774      0.845126
      2.18660      5.22603      4.24246        -0.006168     -0.009607      0.001459
      0.05469      5.27839      7.81360        -0.007955     -0.011630     -0.003378
      2.24171      1.80523      1.83960        -0.020567      0.287400     -0.248323
      0.06679      1.65631      5.37817        -0.016199     -0.007798      0.005846
      2.15098      1.24408      8.39810        -0.011558      0.005314     -0.013073
      4.35825      5.41801      0.70952        -0.012567     -1.123584      0.830705
      6.45946      5.19461      4.20769         0.001085     -0.007536     -0.002495
      4.29851      5.23030      7.64997        -0.004503     -0.007759     -0.003138
      6.47553      1.80523      1.83960         0.007077      0.293751     -0.269187
      4.31827      1.63905      5.36329        -0.002722     -0.014917     -0.010212
      6.44033      1.23887      8.36038        -0.002028     -0.001348     -0.008066
      8.59232      5.41801      0.70952         0.009396     -1.127065      0.815504
     10.73387      5.21492      4.23406         0.001159     -0.016521     -0.001567
      8.53767      5.19548      7.66317        -0.011084     -0.004976      0.002790
     10.70960      1.80523      1.83960         0.025290      0.294676     -0.262734
      8.59602      1.62061      5.36165        -0.008448     -0.007203     -0.012970
     10.74387      1.24860      8.42586         0.008649     -0.018043     -0.011244
     12.82640      5.41801      0.70952         0.035045     -1.127204      0.823845
     14.95785      5.24347      4.27437         0.001166     -0.011152     -0.009801
     12.86980      5.23470      7.80884         0.005001     -0.007136     -0.002093
     14.94368      1.80523      1.83960         0.011771      0.291095     -0.213016
     12.84831      1.64103      5.37808         0.006271     -0.007438      0.000682
     14.96746      1.28982      8.49163         0.016761     -0.002789      0.000473
     17.06022      5.41801      0.70952         0.012161     -1.125283      0.863838
     19.17367      5.26648      4.29366        -0.000176     -0.016785     -0.003432
     17.06383      5.33387      7.85937        -0.003968     -0.007549     -0.001417
     19.17750      1.80523      1.83960         0.004883      0.287352     -0.185063
     17.08062      1.67830      5.42379        -0.002997     -0.014949      0.002591
     19.07443      1.39164      8.77253        -0.003639      0.015399     -0.038943
     21.29429      5.41801      0.70952        -0.018551     -1.121587      0.866925
     23.37775      5.24070      4.26785        -0.009419     -0.015406     -0.000376
     21.29257      5.32814      7.86010        -0.003994     -0.008370     -0.003868
     23.41157      1.80523      1.83960        -0.033317      0.290976     -0.181859
     21.24047      1.68002      5.47865        -0.005314     -0.006072     -0.004824
     23.33418      1.29480      8.45217        -0.004407     -0.004545     -0.019949
      0.12471      2.69629      0.70952         0.002231      0.566876     -0.146957
      2.20612      2.62704      4.32724        -0.003464     -0.003697     -0.017811
      0.06977      2.56982      7.84605         0.009227     -0.005017      0.004632
      2.24125      6.30906      1.83960        -0.012056      0.288145     -0.521759
      0.09794      6.23668      5.34909        -0.002955      0.002238     -0.000047
      2.24491      6.05282      8.86137         0.001051     -0.014118     -0.007168
      4.35853      2.69629      0.70952         0.007404      0.562527     -0.125080
      6.46197      2.60473      4.33846         0.002843      0.003345     -0.014417
      4.31565      2.53353      7.84902         0.001086     -0.004910      0.001164
      6.47507      6.30906      1.83960         0.000940      0.287902     -0.567494
      4.34616      6.22629      5.25890        -0.004071     -0.002621      0.008023
      6.42532      6.03734      8.84702        -0.001170     -0.004347      0.009921
      8.59260      2.69629      0.70952        -0.023241      0.561154     -0.115523
     10.70850      2.61529      4.33208         0.010796     -0.005517     -0.013867
      8.58157      2.51114      7.85419        -0.022237     -0.000937     -0.000042
     10.70914      6.30906      1.83960        -0.007542      0.280124     -0.492936
      8.57810      6.20689      5.28013         0.002822      0.005785      0.018089
     10.62785      6.02470      8.85982         0.002649      0.006362     -0.007589
     12.82668      2.69629      0.70952        -0.029998      0.567310     -0.136632
     14.94924      2.63803      4.32555         0.001016     -0.006714     -0.019363
     12.81992      2.54514      7.85060        -0.010582     -0.000700      0.000338
     14.94321      6.30906      1.83960        -0.021583      0.280603     -0.453431
     12.81395      6.22064      5.36204        -0.001117      0.004346      0.005880
     14.91539      6.10656      8.98349        -0.006676     -0.017249      0.012633
     17.06050      2.69629      0.70952        -0.005470      0.575169     -0.176679
     19.17343      2.65826      4.32138        -0.005737     -0.010337     -0.014376
     17.02277      2.62496      7.86006         0.013150     -0.005425      0.002964
     19.17703      6.30906      1.83960         0.002256      0.290079     -0.458889
     17.05124      6.25805      5.37028         0.002767      0.008130      0.000529
     19.18028      6.15283      8.97884        -0.000098     -0.023286      0.007493
     21.29457      2.69629      0.70952         0.006234      0.580673     -0.195131
     23.35646      2.63683      4.33272         0.005808     -0.006941     -0.011511
     21.22617      2.60673      7.93779         0.001888     -0.007517      0.002212
     23.41111      6.30906      1.83960         0.008068      0.281708     -0.488618
     21.29221      6.25756      5.37967        -0.010943      0.004210      0.004786
     23.40963      6.12966      9.03049        -0.007018     -0.015168      0.007708
     14.32324      0.01517     17.33732         0.314479      0.004641      0.137480
     20.51933      1.82156     17.02764         0.229877     -0.001016      0.442206
      4.68033      1.95174     11.84433        -0.005300      0.007792     -0.007746
     13.58271      1.80894     13.97770        -0.006174     -0.000256     -0.013153
     22.74719      0.01517     19.85424         0.280964      0.000859     -0.526506
      7.05481      0.11966     14.48724        -0.001321     -0.014565     -0.012431
     10.83180      1.82156     17.89732        -0.206932      0.002289      1.215694
     18.18210      0.01517     19.89680         0.358419     -0.005177     -0.745020
      2.29658      0.10004     14.44659        -0.016839     -0.008200     -0.029850
     17.19829      0.01130     13.41787         0.003982     -0.000952     -0.013898
     25.08442      1.82156     16.98480        -0.660901      0.027184      0.243425
      9.57223      1.95411     11.92650         0.008751     -0.018809      0.007789
     14.32287      3.62795     17.33732         0.319752     -0.007783      0.131588
     20.51896      5.43434     17.02764         0.233782      0.003948      0.442786
      4.83373      5.57044     11.79303        -0.002311      0.005709     -0.013815
     13.64768      5.42149     13.90468        -0.004096      0.005498     -0.002631
     22.74682      3.62795     19.85424         0.281229     -0.004050     -0.525438
      7.11171      3.77573     14.46334        -0.002167      0.018859      0.000058
     10.83142      5.43434     17.89732        -0.148153     -0.001430      1.212543
     18.18173      3.62795     19.89680         0.358847      0.007044     -0.743179
      2.26646      3.71653     14.39409        -0.015815      0.016169     -0.027179
     17.16835      3.56025     13.41853         0.003435      0.003852     -0.016480
     25.08405      5.43434     16.98480        -0.652053      0.009273      0.217237
      9.61697      5.60492     11.72606         0.012611      0.003175      0.015267
     10.21594      0.01517     19.58012         0.003156      0.027134     -0.939915
     12.42859      7.21937     15.77057         0.010490      0.005500      0.004679
     16.54616      1.82156     19.53896        -0.485222     -0.002003      0.105215
      0.55661      1.89213     14.06641         0.016407      0.014822      0.000103
     20.67810      1.82156     19.68064        -0.303941     -0.000288     -1.078651
      4.88654      1.94914     14.29632        -0.009435     -0.000390      0.003711
     18.06167      1.78534     11.84023        -0.003796      0.003698      0.009362
     15.48174      1.81405     15.53480         0.012872      0.001029      0.001082
      1.31643      0.01517     17.34292         0.826645      0.025553      0.286080
     11.31340      0.17692     12.15538        -0.019286      0.012731     -0.003852
     22.58841      0.01517     17.20124        -0.018590     -0.003960      0.980390
      6.91680      0.12975     12.03899         0.008754      0.004805      0.012657
     24.59387      1.82156     19.64144         0.330881      0.004814     -0.397645
      9.04850      1.95104     14.36707         0.015874     -0.000747      0.006107
     14.88045      0.03586     12.43456         0.018387     -0.002614      0.001640
     18.67265      0.01517     17.24044        -0.543144     -0.000554      0.874704
      2.82034      0.13001     11.94372        -0.007736     -0.003558      0.015727
     13.15117      1.82156     18.90056        -0.063228     -0.021155     -0.399759
     10.21556      3.62795     19.58012         0.004626     -0.036919     -0.950777
     12.42176      3.63994     15.78126         0.004943      0.000027     -0.002782
     16.54578      5.43434     19.53896        -0.469854     -0.003181      0.115322
      0.54972      5.53329     14.05065         0.013158     -0.007010     -0.000957
     20.67773      5.43434     19.68064        -0.308259      0.000068     -1.077763
      4.93571      5.55108     14.29355         0.009020      0.006263     -0.023571
     18.06422      5.38914     12.02360         0.017211      0.002627      0.009648
     15.56327      5.41917     15.44476         0.008821      0.003864     -0.002254
      1.31606      3.62795     17.34292         0.842083      0.025985      0.229131
     11.28398      3.75415     11.97055         0.004825      0.018826      0.014421
     22.58804      3.62795     17.20124        -0.011456     -0.003430      0.980126
      6.95013      3.74214     12.01410        -0.001099      0.002510     -0.002252
     24.59350      5.43434     19.64144         0.329622      0.005498     -0.397101
      9.01315      5.56662     14.30496         0.002104      0.008524     -0.008962
     14.87207      3.59520     12.39974         0.030282      0.005335      0.011191
     18.67228      3.62795     17.24044        -0.543262     -0.003949      0.874273
      2.80405      3.74956     11.89094         0.002215      0.014237      0.033673
     13.15080      5.43434     18.90056        -0.247945      0.001732     -0.321554
 -----------------------------------------------------------------------------------
    total drift:                               -0.002304     -0.013316      0.015238


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -468.76896334 eV

  energy  without entropy=     -468.70970138  energy(sigma->0) =     -468.73933236
 


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


    POTLOK:  cpu time      0.4697: real time      0.4699


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


 stress matrix after NEB project (eV)
     -0.26510      0.08125      2.66159
      0.08125     -0.50997      4.42796
      2.66159      4.42796    -20.26792
  FORCES: max atom, RMS     0.042035    0.013797
  FORCE total and by dimension    0.158512    0.038943
  Stress total and by dimension   21.552587   20.267920
     LOOP+:  cpu time    259.5028: real time    260.0652
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    70096. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      22769. kBytes
   fftplans  :       3157. kBytes
   grid      :       5639. kBytes
   one-center:        139. kBytes
   wavefun   :       8392. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      290.605
                            User time (sec):      281.960
                          System time (sec):        8.645
                         Elapsed time (sec):      295.611
  
                   Maximum memory used (kb):      399872.
                   Average memory used (kb):          N/A
  
                          Minor page faults:        82949
                          Major page faults:           22
                 Voluntary context switches:        12102
