 vasp.5.4.1 05Feb16 (build Sep 29 2016 21:08:01) gamma-only                     
  
 executed on           IFC91_ompi date 2017.03.05  14:45:46
 running on   24 total cores
 distrk:  each k-point on   24 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   4 cores,    6 groups


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


 INCAR:
 POTCAR:    PAW_PBE Li 17Jan2003                  
 POTCAR:    PAW_PBE P 17Jan2003                   
 POTCAR:    PAW_PBE S 17Jan2003                   
 POTCAR:    PAW_PBE Li 17Jan2003                  
   VRHFIN =Li: s1p0                                                             
   LEXCH  = PE                                                                  
   EATOM  =     5.3001 eV,     .3895 Ry                                         
                                                                                
   TITEL  = PAW_PBE Li 17Jan2003                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =    7.010; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    2.050    outmost cutoff radius                                   
   RWIGS  =    2.600; RWIGS  =    1.376    wigner-seitz radius (au A)           
   ENMAX  =  140.000; ENMIN  =  100.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  331.638                                                            
   DEXC   =    -.010                                                            
   RMAX   =    4.263    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.094    radius for radial grids                                 
   QCUT   =   -2.932; QGAM   =    5.865    optimization parameters              
                                                                                
   Description                                                                  
     l     E      TYP  RCUT    TYP  RCUT                                        
     0   .000     23  2.050                                                     
     0  2.000     23  2.050                                                     
     1   .000     23  2.050                                                     
     2   .000     23  2.050                                                     
  local pseudopotential read in
  partial core-charges read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE P 17Jan2003                   
   VRHFIN =P : s2p3                                                             
   LEXCH  = PE                                                                  
   EATOM  =   176.0430 eV,   12.9388 Ry                                         
                                                                                
   TITEL  = PAW_PBE P 17Jan2003                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =   30.974; ZVAL   =    5.000    mass and valenz                      
   RCORE  =    1.900    outmost cutoff radius                                   
   RWIGS  =    2.330; RWIGS  =    1.233    wigner-seitz radius (au A)           
   ENMAX  =  270.000; ENMIN  =  191.280 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  342.924                                                            
   DEXC   =    -.002                                                            
   RMAX   =    2.887    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.931    radius for radial grids                                 
   QCUT   =   -4.330; QGAM   =    8.659    optimization parameters              
                                                                                
   Description                                                                  
     l     E      TYP  RCUT    TYP  RCUT                                        
     0   .000     23  1.900                                                     
     0   .000     23  1.900                                                     
     1   .000     23  1.900                                                     
     1   .000     23  1.900                                                     
     2   .000     23  1.900                                                     
  local pseudopotential read in
  partial core-charges 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 S 17Jan2003                   
   VRHFIN =S : s2p4                                                             
   LEXCH  = PE                                                                  
   EATOM  =   276.8230 eV,   20.3459 Ry                                         
                                                                                
   TITEL  = PAW_PBE S 17Jan2003                                                 
   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  =  280.000; ENMIN  =  194.016 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  335.092                                                            
   DEXC   =     .000                                                            
   RMAX   =    2.867    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.954    radius for radial grids                                 
   QCUT   =   -4.360; QGAM   =    8.721    optimization parameters              
                                                                                
   Description                                                                  
     l     E      TYP  RCUT    TYP  RCUT                                        
     0   .000     23  1.900                                                     
     0   .000     23  1.900                                                     
     1   .000     23  1.900                                                     
     1   .000     23  1.900                                                     
     2   .000     23  1.900                                                     
  local pseudopotential read in
  partial core-charges 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
 
  PAW_PBE Li 17Jan2003                  :
 energy of atom  1       EATOM=   -5.3001
 kinetic energy error for atom=    0.0000 (will be added to EATOM!!)
  PAW_PBE P 17Jan2003                   :
 energy of atom  2       EATOM= -176.0430
 kinetic energy error for atom=    0.0023 (will be added to EATOM!!)
  PAW_PBE S 17Jan2003                   :
 energy of atom  3       EATOM= -276.8230
 kinetic energy error for atom=    0.0046 (will be added to EATOM!!)
 
 
 POSCAR: Li28 P12 S44                            
  positions in direct lattice
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

 VTST: version 3.1, (03/28/14)

 CHAIN: initializing optimizer
 
 OPT: Using VASP Dynamics algorithm
 CHAIN: Read ICHAIN            0
 
 POSCAR: Li28 P12 S44                            
  positions in direct lattice
  No initial velocities read in

 ----------------------------------------------------------------------------- 
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|      VASP found    249 degrees of freedom                                   |
|      the temperature will equal 2*E(kin)/ (degrees of freedom)              |
|      this differs from previous releases, where T was 2*E(kin)/(3 NIONS).   |
|      The new definition is more consistent                                  |
|                                                                             |
 ----------------------------------------------------------------------------- 

 


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


 ion  position               nearest neighbor table
   1  0.329  0.468  0.895-  74 2.50  61 2.51  77 2.55  45 2.57  64 2.88  37 3.13
   2  0.329  0.968  0.895-  73 2.50  62 2.51  78 2.55  46 2.57  63 2.88  38 3.13
   3  0.671  0.032  0.105-  76 2.50  63 2.51  79 2.55  47 2.57  62 2.88  39 3.13
   4  0.671  0.532  0.105-  75 2.50  64 2.51  80 2.55  48 2.57  61 2.88  40 3.13
   5  0.383  0.237  0.110-  77 2.40  63 2.45  69 2.54  67 2.55  37 2.95  19 2.99
   6  0.383  0.737  0.110-  78 2.40  64 2.45  70 2.54  68 2.55  38 2.95  20 2.99
   7  0.617  0.263  0.890-  79 2.40  61 2.45  71 2.54  65 2.55  39 2.95  17 2.99
   8  0.617  0.763  0.890-  80 2.40  62 2.45  72 2.54  66 2.55  40 2.95  18 2.99
   9  0.825  0.240  0.296-  51 2.45  79 2.52  47 2.52  83 2.53  39 3.01
  10  0.825  0.740  0.296-  52 2.45  80 2.52  48 2.52  84 2.53  40 3.01
  11  0.175  0.260  0.704-  49 2.45  77 2.52  45 2.52  81 2.53  37 3.01
  12  0.175  0.760  0.704-  50 2.45  78 2.52  46 2.52  82 2.53  38 3.01
  13  0.033  0.087  0.755-  46 2.47  73 2.49  43 2.51  81 2.57
  14  0.033  0.587  0.755-  45 2.47  74 2.49  44 2.51  82 2.57
  15  0.967  0.413  0.245-  48 2.47  75 2.49  41 2.51  83 2.57
  16  0.967  0.913  0.245-  47 2.47  76 2.49  42 2.51  84 2.57
  17  0.686  0.149  0.684-  65 2.51  43 2.52  71 2.58  57 2.79  55 2.92   7 2.99
  18  0.686  0.649  0.684-  66 2.51  44 2.52  72 2.58  58 2.79  56 2.92   8 2.99
  19  0.314  0.351  0.316-  67 2.51  41 2.52  69 2.58  59 2.79  53 2.92   5 2.99
  20  0.314  0.851  0.316-  68 2.51  42 2.52  70 2.58  60 2.79  54 2.92   6 2.99
  21  0.345  0.143  0.508-  49 2.39  59 2.43  65 2.49  54 3.00
  22  0.345  0.643  0.508-  50 2.39  60 2.43  66 2.49  53 3.00
  23  0.655  0.357  0.492-  51 2.39  57 2.43  67 2.49  56 3.00
  24  0.655  0.857  0.492-  52 2.39  58 2.43  68 2.49  55 3.00
  25  0.865  0.356  0.878-  75 2.39  71 2.51  81 2.51  57 2.66
  26  0.865  0.856  0.878-  76 2.39  72 2.51  82 2.51  58 2.66
  27  0.135  0.144  0.122-  73 2.39  69 2.51  83 2.51  59 2.66
  28  0.135  0.644  0.122-  74 2.39  70 2.51  84 2.51  60 2.66
  29  0.213  0.478  0.547-  50 2.00  45 2.02  41 2.04  53 2.20
  30  0.213  0.978  0.547-  49 2.00  46 2.02  42 2.04  54 2.20
  31  0.787  0.022  0.453-  52 2.00  47 2.02  43 2.04  55 2.20
  32  0.787  0.522  0.453-  51 2.00  48 2.02  44 2.04  56 2.20
  33  0.525  0.482  0.723-  61 2.03  66 2.05  57 2.05  53 2.16
  34  0.525  0.982  0.723-  62 2.03  65 2.05  58 2.05  54 2.16
  35  0.475  0.018  0.277-  63 2.03  68 2.05  59 2.05  55 2.16
  36  0.475  0.518  0.277-  64 2.03  67 2.05  60 2.05  56 2.16
  37  0.168  0.354  0.944-  69 2.06  74 2.06  77 2.06  81 2.06   5 2.95  11 3.01   1 3.13
  38  0.168  0.854  0.944-  70 2.06  73 2.06  78 2.06  82 2.06   6 2.95  12 3.01   2 3.13
  39  0.832  0.146  0.056-  71 2.06  76 2.06  79 2.06  83 2.06   7 2.95   9 3.01   3 3.13
  40  0.832  0.646  0.056-  72 2.06  75 2.06  80 2.06  84 2.06   8 2.95  10 3.01   4 3.13
  41  0.163  0.364  0.400-  29 2.04  15 2.51  19 2.52
  42  0.163  0.864  0.400-  30 2.04  16 2.51  20 2.52
  43  0.837  0.136  0.600-  31 2.04  13 2.51  17 2.52
  44  0.837  0.636  0.600-  32 2.04  14 2.51  18 2.52
  45  0.182  0.456  0.684-  29 2.02  14 2.47  11 2.52   1 2.57
  46  0.182  0.956  0.684-  30 2.02  13 2.47  12 2.52   2 2.57
  47  0.818  0.044  0.316-  31 2.02  16 2.47   9 2.52   3 2.57
  48  0.818  0.544  0.316-  32 2.02  15 2.47  10 2.52   4 2.57
  49  0.164  0.140  0.518-  30 2.00  21 2.39  11 2.45
  50  0.164  0.640  0.518-  29 2.00  22 2.39  12 2.45
  51  0.836  0.360  0.482-  32 2.00  23 2.39   9 2.45
  52  0.836  0.860  0.482-  31 2.00  24 2.39  10 2.45
  53  0.396  0.410  0.569-  33 2.16  29 2.20  19 2.92  22 3.00
  54  0.396  0.910  0.569-  34 2.16  30 2.20  20 2.92  21 3.00
  55  0.604  0.090  0.431-  35 2.16  31 2.20  17 2.92  24 3.00
  56  0.604  0.590  0.431-  36 2.16  32 2.20  18 2.92  23 3.00
  57  0.668  0.381  0.693-  33 2.05  23 2.43  25 2.66  17 2.79
  58  0.668  0.881  0.693-  34 2.05  24 2.43  26 2.66  18 2.79
  59  0.332  0.119  0.307-  35 2.05  21 2.43  27 2.66  19 2.79
  60  0.332  0.619  0.307-  36 2.05  22 2.43  28 2.66  20 2.79
  61  0.517  0.461  0.873-  33 2.03   7 2.45   1 2.51   4 2.88
  62  0.517  0.961  0.873-  34 2.03   8 2.45   2 2.51   3 2.88
  63  0.483  0.039  0.127-  35 2.03   5 2.45   3 2.51   2 2.88
  64  0.483  0.539  0.127-  36 2.03   6 2.45   4 2.51   1 2.88
  65  0.500  0.148  0.706-  34 2.05  21 2.49  17 2.51   7 2.55
  66  0.500  0.648  0.706-  33 2.05  22 2.49  18 2.51   8 2.55
  67  0.500  0.352  0.294-  36 2.05  23 2.49  19 2.51   5 2.55
  68  0.500  0.852  0.294-  35 2.05  24 2.49  20 2.51   6 2.55
  69  0.177  0.323  0.101-  37 2.06  27 2.51   5 2.54  19 2.58
  70  0.177  0.823  0.101-  38 2.06  28 2.51   6 2.54  20 2.58
  71  0.823  0.177  0.899-  39 2.06  25 2.51   7 2.54  17 2.58
  72  0.823  0.677  0.899-  40 2.06  26 2.51   8 2.54  18 2.58
  73  0.153  0.024  0.950-  38 2.06  27 2.39  13 2.49   2 2.50
  74  0.153  0.524  0.950-  37 2.06  28 2.39  14 2.49   1 2.50
  75  0.847  0.476  0.050-  40 2.06  25 2.39  15 2.49   4 2.50
  76  0.847  0.976  0.050-  39 2.06  26 2.39  16 2.49   3 2.50
  77  0.317  0.271  0.912-  37 2.06   5 2.40  11 2.52   1 2.55
  78  0.317  0.771  0.912-  38 2.06   6 2.40  12 2.52   2 2.55
  79  0.683  0.229  0.088-  39 2.06   7 2.40   9 2.52   3 2.55
  80  0.683  0.729  0.088-  40 2.06   8 2.40  10 2.52   4 2.55
  81  0.030  0.301  0.804-  37 2.06  25 2.51  11 2.53  13 2.57
  82  0.030  0.801  0.804-  38 2.06  26 2.51  12 2.53  14 2.57
  83  0.970  0.199  0.196-  39 2.06  27 2.51   9 2.53  15 2.57
  84  0.970  0.699  0.196-  40 2.06  28 2.51  10 2.53  16 2.57
 

IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.

 
 
 KPOINTS: Automatic kpoint scheme                 

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=    222
   number of dos      NEDOS =    301   number of ions     NIONS =     84
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = 262144
   max r-space proj   IRMAX =   7240   max aug-charges    IRDMAX=   4985
   dimension x,y,z NGX =    64 NGY =   64 NGZ =   64
   dimension x,y,z NGXF=   128 NGYF=  128 NGZF=  128
   support grid    NGXF=   128 NGYF=  128 NGZF=  128
   ions per type =              28  12  44
 NGX,Y,Z   is equivalent  to a cutoff of   8.29,  8.58,  8.42 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  16.57, 17.17, 16.83 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    63 NGY =   61 NGZ =   62
 SYSTEM =  unknown system                          
 POSCAR =  Li28 P12 S44                            

 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
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  400.0 eV  29.40 Ry    5.42 a.u.  20.94 20.21 20.62*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  342.9 eV  augmentation charge cutoff
   NELM   =    500;   NELMIN=  4; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.8E-04   stopping-criterion for ELM
   LREAL  =      T    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.8E-03   stopping-criterion for IOM
   NSW    =     10    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =      0    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      3    stress and relaxation
   IWAVPR =     12    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 2.0000    time-step for ionic-motion
   TEIN   =    1.0    initial temperature
   TEBEG  =    1.0;   TEEND  = 400.0 temperature during run
   SMASS  =   1.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.16E+13 period in steps =****** mass=   0.126E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =   7.01 30.97 32.07
  Ionic Valenz
   ZVAL   =   1.00  5.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =     352.0000    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  =   0.05  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     68    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=  20

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.95E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      20.87       140.81
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.958706  1.811692 12.505353  0.919118
  Thomas-Fermi vector in A             =   2.087837
 
 Write flags
   LWAVE  =      F    write WAVECAR
   LCHARG =      F    write CHGCAR
   LVTOT  =      F    write LOCPOT, total local potential
   LVHAR  =      F    write LOCPOT, Hartree potential only
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =     11    0 simple, 1 ext, 2 COOP (PROOUT)


 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
   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
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser 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

 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



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


 molecular dynamics for ions
   using nose mass (canonical ensemble)
 charge density and potential will be updated during run
 non-spin polarized calculation
 RMM-DIIS sequential band-by-band and
  variant of blocked Davidson during initial phase
 perform sub-space diagonalisation
    before 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           46
 real space projection 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  =   0.05


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


  energy-cutoff  :      400.00
  volume of cell :     1752.71
      direct lattice vectors                 reciprocal lattice vectors
    11.797205000  0.043027000 -5.073975000     0.085092123 -0.017426779  0.000610842
     2.441136000 11.820736000 -2.822486000    -0.000015140  0.084763451  0.000683589
    -0.111630000 -0.101968000 12.641328000     0.034150888  0.011930757  0.079503421

  length of vectors
    12.842161790 12.395780402 12.642232095     0.086860435  0.084766209  0.087346551


 
 k-points in units of 2pi/SCALE and weight: Automatic kpoint scheme                 
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: Automatic kpoint scheme                 
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.32939700  0.46805200  0.89513300
   0.32939700  0.96805200  0.89513300
   0.67060300  0.03194800  0.10486700
   0.67060300  0.53194800  0.10486700
   0.38346200  0.23684200  0.11009600
   0.38346200  0.73684200  0.11009600
   0.61653800  0.26315800  0.88990400
   0.61653800  0.76315800  0.88990400
   0.82545500  0.23953200  0.29594100
   0.82545500  0.73953200  0.29594100
   0.17454500  0.26046800  0.70405900
   0.17454500  0.76046800  0.70405900
   0.03315700  0.08666600  0.75502800
   0.03315700  0.58666600  0.75502800
   0.96684300  0.41333400  0.24497200
   0.96684300  0.91333400  0.24497200
   0.68573500  0.14933100  0.68438600
   0.68573500  0.64933100  0.68438600
   0.31426500  0.35066900  0.31561400
   0.31426500  0.85066900  0.31561400
   0.34504400  0.14317800  0.50805700
   0.34504400  0.64317800  0.50805700
   0.65495600  0.35682200  0.49194300
   0.65495600  0.85682200  0.49194300
   0.86453800  0.35623500  0.87767200
   0.86453800  0.85623500  0.87767200
   0.13546200  0.14376500  0.12232800
   0.13546200  0.64376500  0.12232800
   0.21283800  0.47818100  0.54663400
   0.21283800  0.97818100  0.54663400
   0.78716200  0.02181900  0.45336600
   0.78716200  0.52181900  0.45336600
   0.52455000  0.48202400  0.72255000
   0.52455000  0.98202400  0.72255000
   0.47545000  0.01797600  0.27745000
   0.47545000  0.51797600  0.27745000
   0.16757000  0.35350900  0.94409900
   0.16757000  0.85350900  0.94409900
   0.83243000  0.14649100  0.05590100
   0.83243000  0.64649100  0.05590100
   0.16300900  0.36369300  0.39977400
   0.16300900  0.86369300  0.39977400
   0.83699100  0.13630700  0.60022600
   0.83699100  0.63630700  0.60022600
   0.18201700  0.45571600  0.68398900
   0.18201700  0.95571600  0.68398900
   0.81798300  0.04428400  0.31601100
   0.81798300  0.54428400  0.31601100
   0.16378500  0.13989100  0.51782000
   0.16378500  0.63989100  0.51782000
   0.83621500  0.36010900  0.48218000
   0.83621500  0.86010900  0.48218000
   0.39628900  0.41022600  0.56944700
   0.39628900  0.91022600  0.56944700
   0.60371100  0.08977400  0.43055300
   0.60371100  0.58977400  0.43055300
   0.66833000  0.38056000  0.69332000
   0.66833000  0.88056000  0.69332000
   0.33167000  0.11944000  0.30668000
   0.33167000  0.61944000  0.30668000
   0.51711600  0.46100800  0.87333500
   0.51711600  0.96100800  0.87333500
   0.48288400  0.03899200  0.12666500
   0.48288400  0.53899200  0.12666500
   0.49973800  0.14819500  0.70564400
   0.49973800  0.64819500  0.70564400
   0.50026200  0.35180500  0.29435600
   0.50026200  0.85180500  0.29435600
   0.17660600  0.32255000  0.10080700
   0.17660700  0.82255000  0.10080700
   0.82339300  0.17745000  0.89919300
   0.82339300  0.67745000  0.89919300
   0.15282500  0.02428400  0.94962400
   0.15282500  0.52428400  0.94962400
   0.84717500  0.47571600  0.05037600
   0.84717500  0.97571600  0.05037600
   0.31695000  0.27091000  0.91158400
   0.31695000  0.77091000  0.91158400
   0.68305000  0.22909000  0.08841600
   0.68305000  0.72909000  0.08841600
   0.02953100  0.30066800  0.80395000
   0.02953100  0.80066800  0.80395000
   0.97046900  0.19933200  0.19605000
   0.97046900  0.69933200  0.19605000
 
 position of ions in cartesian coordinates  (Angst):
   4.92861883  5.45561717  8.32324750
   6.14918683 11.36598517  6.91200450
   7.97752417  0.39580983 -2.16713750
   9.19809217  6.30617783 -3.57838050
   5.08965334  2.80491971 -1.22240018
   6.31022134  8.71528771 -2.63364318
   7.81648966  3.04650729  7.37851018
   9.03705766  8.95687529  5.96726718
  10.28975615  2.83678488 -1.12332650
  11.51032415  8.74715288 -2.53456950
   2.61638685  3.01464212  7.27943650
   3.83695485  8.92501012  5.86819350
   0.51843964  0.94889386  9.13170524
   1.73900764  6.85926186  7.72046224
  12.38770336  4.90253314 -2.97559524
  13.60827136 10.81290114 -4.38683824
   8.37789564  1.72492198  4.75066100
   9.59846364  7.63528998  3.33941800
   4.52824736  4.12650502  1.40544900
   5.74881536 10.03687302 -0.00579400
   4.36335737  1.65550999  4.26765265
   5.58392537  7.56587799  2.85640965
   8.54278563  4.19591701  1.88845735
   9.76335363 10.10628501  0.47721435
  10.97077557  4.15866391  5.70282713
  12.19134357 10.06903191  4.29158413
   1.93536743  1.69276309  0.45328287
   3.15593543  7.60313109 -0.95796013
   3.61717762  5.60586997  4.48058582
   4.83774562 11.51623797  3.06934282
   9.28896538  0.24555703  1.67552418
  10.50953338  6.15592503  0.26428118
   7.28425177  5.64677128  5.11193197
   8.50481977 11.55713928  3.70068897
   5.62189123  0.20465572  1.04417803
   6.84245923  6.11502372 -0.36706497
   2.73443142  4.08967871 10.08664493
   3.95499942 10.00004671  8.67540193
  10.17171158  1.76174829 -3.93053493
  11.39227958  7.67211629 -5.34177793
   2.76624789  4.26536857  3.20005227
   3.98681589 10.17573657  1.78880927
  10.13989511  1.58605843  2.95605773
  11.36046311  7.49642643  1.54481473
   3.18340290  5.32498518  6.43672756
   4.40397090 11.23535318  5.02548456
   9.72274010  0.52644182 -0.28061756
  10.94330810  6.43680982 -1.69186056
   2.21589393  1.60786069  5.32005108
   3.43646193  7.51822869  3.90880808
  10.69024907  4.24356631  0.83605892
  11.91081707 10.15393431 -0.57518408
   5.61295266  4.80815900  4.02994869
   6.83352066 10.71852700  2.61870569
   7.29319034  1.04326800  2.12616131
   8.51375834  6.95363600  0.71491831
   8.73602942  4.45655907  4.29927055
   9.95659742 10.36692707  2.88802755
   4.17011358  1.39486793  1.85683945
   5.39068158  7.30523593  0.44559645
   7.12841630  5.38265159  7.11509191
   8.34898430 11.29301959  5.70384891
   5.77772670  0.46877541 -0.95898191
   6.99829470  6.37914341 -2.37022491
   6.17850474  1.70132309  5.96634082
   7.39907274  7.61169109  4.55509782
   6.72763826  4.15010391  0.18976918
   7.94820626 10.06047191 -1.22147382
   2.85959252  3.81009813 -0.53215294
   4.08017231  9.72046618 -1.94340101
  10.04653869  2.04132882  6.68826801
  11.26710669  7.95169682  5.27702501
   1.75618187  0.19679909 11.16053698
   2.97674987  6.10716709  9.74929398
  11.14996113  5.65462791 -5.00442698
  12.37052913 11.56499591 -6.41566998
   4.29869216  3.12304060  9.15079629
   5.51926016  9.03340860  7.73955329
   8.60745084  2.72838640 -2.99468629
   9.82801884  8.63875440 -4.40592929
   0.99260980  3.47341051  9.16452487
   2.21317780  9.38377851  7.75328187
  11.91353320  2.37801649 -3.00841487
  13.13410120  8.28838449 -4.41965787
 


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


 use parallel FFT for wavefunctions z direction half grid
 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   15926

 maximum and minimum number of plane-waves per node :      3985     3978

 maximum number of plane-waves:     15926
 maximum index in each direction: 
   IXMAX=   19   IYMAX=   19   IZMAX=   20
   IXMIN=  -20   IYMIN=  -20   IZMIN=    0

 WARNING: aliasing errors must be expected set NGX to  80 to avoid them
 WARNING: aliasing errors must be expected set NGY to  80 to avoid them
 WARNING: aliasing errors must be expected set NGZ to  82 to avoid them
 aliasing errors are usually negligible using standard VASP settings
 and one can safely disregard these warnings
 redistribution in real space done
 redistribution in real space done

 real space projection operators:
  total allocation   :      15097.44 KBytes
  max/ min on nodes  :       3774.38       3774.34


 total amount of memory used by VASP on root node    49766. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:       4637. kBytes
   fftplans  :       4391. kBytes
   grid      :       8300. kBytes
   one-center:         32. kBytes
   wavefun   :       2406. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 41   NGY = 41   NGZ = 41
  (NGX  =128   NGY  =128   NGZ  =128)
  gives a total of  68921 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     352.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for non-local projection operator         2008
 Maximum index for augmentation-charges          211 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.147
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0040: real time    0.0039


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


    POTLOK:  cpu time    0.0640: real time    0.0650
    SETDIJ:  cpu time    0.0060: real time    0.0054
     EDDAV:  cpu time    0.8289: real time    0.8303
       DOS:  cpu time    0.0000: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.9029: real time    0.9072

 eigenvalue-minimisations  :   444
 total energy-change (2. order) : 0.2650123E+04  (-0.1367271E+05)
 number of electron     352.0000000 magnetization 
 augmentation part      352.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11226.14841565
  -Hartree energ DENC   =     -3304.40604681
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.91671809
  PAW double counting   =      5100.40261384    -4706.48427697
  entropy T*S    EENTRO =        -0.05165795
  eigenvalues    EBANDS =      1592.62911949
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      2650.12312703 eV

  energy without entropy =     2650.17478498  energy(sigma->0) =     2650.14895600


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




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


     EDDAV:  cpu time    1.2228: real time    1.2244
       DOS:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    1.2258: real time    1.2323

 eigenvalue-minimisations  :   720
 total energy-change (2. order) :-0.2648490E+04  (-0.2541910E+04)
 number of electron     352.0000000 magnetization 
 augmentation part      352.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11226.14841565
  -Hartree energ DENC   =     -3304.40604681
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.91671809
  PAW double counting   =      5100.40261384    -4706.48427697
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1055.91263600
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.63302948 eV

  energy without entropy =        1.63302948  energy(sigma->0) =        1.63302948


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




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


     EDDAV:  cpu time    0.9599: real time    0.9600
       DOS:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.9619: real time    0.9690

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.3698134E+03  (-0.3668735E+03)
 number of electron     352.0000000 magnetization 
 augmentation part      352.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11226.14841565
  -Hartree energ DENC   =     -3304.40604681
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.91671809
  PAW double counting   =      5100.40261384    -4706.48427697
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1425.72600504
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -368.18033955 eV

  energy without entropy =     -368.18033955  energy(sigma->0) =     -368.18033955


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




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


     EDDAV:  cpu time    0.9759: real time    0.9765
       DOS:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.9769: real time    0.9853

 eigenvalue-minimisations  :   540
 total energy-change (2. order) :-0.1287855E+02  (-0.1279896E+02)
 number of electron     352.0000000 magnetization 
 augmentation part      352.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11226.14841565
  -Hartree energ DENC   =     -3304.40604681
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.91671809
  PAW double counting   =      5100.40261384    -4706.48427697
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1438.60455196
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -381.05888647 eV

  energy without entropy =     -381.05888647  energy(sigma->0) =     -381.05888647


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




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


     EDDAV:  cpu time    0.9769: real time    0.9773
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0470: real time    0.0469
    MIXING:  cpu time    0.0020: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    1.0278: real time    1.0352

 eigenvalue-minimisations  :   540
 total energy-change (2. order) :-0.3900369E+00  (-0.3892006E+00)
 number of electron     352.0000001 magnetization 
 augmentation part      -42.8261785 magnetization 

 Broyden mixing:
  rms(total) = 0.18160E+01    rms(broyden)= 0.18158E+01
  rms(prec ) = 0.24384E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11226.14841565
  -Hartree energ DENC   =     -3304.40604681
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.91671809
  PAW double counting   =      5100.40261384    -4706.48427697
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1438.99458890
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -381.44892342 eV

  energy without entropy =     -381.44892342  energy(sigma->0) =     -381.44892342


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




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


    POTLOK:  cpu time    0.0630: real time    0.0633
    SETDIJ:  cpu time    0.0060: real time    0.0055
    EDDIAG:  cpu time    0.1410: real time    0.1417
  RMM-DIIS:  cpu time    0.5529: real time    0.5535
    ORTHCH:  cpu time    0.0140: real time    0.0133
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0470: real time    0.0467
    MIXING:  cpu time    0.0020: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    0.8289: real time    0.8355

 eigenvalue-minimisations  :   444
 total energy-change (2. order) : 0.1115640E+02  (-0.2488199E+01)
 number of electron     352.0000002 magnetization 
 augmentation part      -42.3556839 magnetization 

 Broyden mixing:
  rms(total) = 0.89929E+00    rms(broyden)= 0.89928E+00
  rms(prec ) = 0.11316E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6106
  1.6106

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11226.14841565
  -Hartree energ DENC   =     -3397.11618194
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       478.76405513
  PAW double counting   =      5502.31671698    -5113.44409444
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1340.92967292
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -370.29251986 eV

  energy without entropy =     -370.29251986  energy(sigma->0) =     -370.29251986


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




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


    POTLOK:  cpu time    0.0630: real time    0.0633
    SETDIJ:  cpu time    0.0060: real time    0.0054
    EDDIAG:  cpu time    0.1400: real time    0.1406
  RMM-DIIS:  cpu time    0.5749: real time    0.5763
    ORTHCH:  cpu time    0.0130: real time    0.0134
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0460: real time    0.0461
    MIXING:  cpu time    0.0020: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    0.8479: real time    0.8572

 eigenvalue-minimisations  :   444
 total energy-change (2. order) : 0.9721485E+00  (-0.8257642E+00)
 number of electron     352.0000003 magnetization 
 augmentation part      -42.0562254 magnetization 

 Broyden mixing:
  rms(total) = 0.36982E+00    rms(broyden)= 0.36982E+00
  rms(prec ) = 0.45338E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8492
  1.4467  2.2516

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11226.14841565
  -Hartree energ DENC   =     -3470.01678157
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       487.09623496
  PAW double counting   =      5751.88238355    -5366.23382644
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1272.16503921
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.32037137 eV

  energy without entropy =     -369.32037137  energy(sigma->0) =     -369.32037137


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




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


    POTLOK:  cpu time    0.0630: real time    0.0629
    SETDIJ:  cpu time    0.0060: real time    0.0054
    EDDIAG:  cpu time    0.1420: real time    0.1421
  RMM-DIIS:  cpu time    0.5529: real time    0.5534
    ORTHCH:  cpu time    0.0130: real time    0.0131
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0470: real time    0.0466
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    0.8269: real time    0.8361

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.5330624E-01  (-0.1090023E+00)
 number of electron     352.0000003 magnetization 
 augmentation part      -42.0134747 magnetization 

 Broyden mixing:
  rms(total) = 0.88285E-01    rms(broyden)= 0.88284E-01
  rms(prec ) = 0.12311E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8771
  2.6116  1.5099  1.5099

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11226.14841565
  -Hartree energ DENC   =     -3494.04530915
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       490.45085030
  PAW double counting   =      5799.35183954    -5414.42672711
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1250.82098853
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.37367761 eV

  energy without entropy =     -369.37367761  energy(sigma->0) =     -369.37367761


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




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


    POTLOK:  cpu time    0.0630: real time    0.0632
    SETDIJ:  cpu time    0.0050: real time    0.0054
    EDDIAG:  cpu time    0.1410: real time    0.1408
  RMM-DIIS:  cpu time    0.5599: real time    0.5601
    ORTHCH:  cpu time    0.0130: real time    0.0131
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0460: real time    0.0468
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    0.8339: real time    0.8408

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.2552332E-01  (-0.1748492E-01)
 number of electron     352.0000003 magnetization 
 augmentation part      -42.0394848 magnetization 

 Broyden mixing:
  rms(total) = 0.35425E-01    rms(broyden)= 0.35424E-01
  rms(prec ) = 0.48225E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7069
  1.1697  1.1697  2.2440  2.2440

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11226.14841565
  -Hartree energ DENC   =     -3495.60912698
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.29906631
  PAW double counting   =      5804.60581867    -5419.75851160
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1250.05310466
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.39920093 eV

  energy without entropy =     -369.39920093  energy(sigma->0) =     -369.39920093


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




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


    POTLOK:  cpu time    0.0620: real time    0.0629
    SETDIJ:  cpu time    0.0060: real time    0.0054
    EDDIAG:  cpu time    0.1400: real time    0.1408
  RMM-DIIS:  cpu time    0.5819: real time    0.5809
    ORTHCH:  cpu time    0.0130: real time    0.0130
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0470: real time    0.0470
    MIXING:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.8549: real time    0.8623

 eigenvalue-minimisations  :   470
 total energy-change (2. order) :-0.6336614E-03  (-0.2529168E-02)
 number of electron     352.0000003 magnetization 
 augmentation part      -42.0506385 magnetization 

 Broyden mixing:
  rms(total) = 0.14332E-01    rms(broyden)= 0.14331E-01
  rms(prec ) = 0.19956E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9037
  2.7779  2.7779  1.5482  1.4605  0.9540

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11226.14841565
  -Hartree energ DENC   =     -3494.51707602
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.12335240
  PAW double counting   =      5793.18932686    -5408.20806525
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1251.10402992
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.39983459 eV

  energy without entropy =     -369.39983459  energy(sigma->0) =     -369.39983459


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




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


    POTLOK:  cpu time    0.0630: real time    0.0631
    SETDIJ:  cpu time    0.0060: real time    0.0053
    EDDIAG:  cpu time    0.1410: real time    0.1413
  RMM-DIIS:  cpu time    0.5579: real time    0.5574
    ORTHCH:  cpu time    0.0130: real time    0.0135
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0460: real time    0.0465
    MIXING:  cpu time    0.0030: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.8319: real time    0.8386

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.3248124E-02  (-0.1125786E-02)
 number of electron     352.0000003 magnetization 
 augmentation part      -42.0438295 magnetization 

 Broyden mixing:
  rms(total) = 0.90732E-02    rms(broyden)= 0.90731E-02
  rms(prec ) = 0.15313E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7383
  3.0016  2.5082  1.6729  1.0930  1.0769  1.0769

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11226.14841565
  -Hartree energ DENC   =     -3496.77810781
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.20957982
  PAW double counting   =      5790.60713526    -5405.59708511
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1248.96126222
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.40308271 eV

  energy without entropy =     -369.40308271  energy(sigma->0) =     -369.40308271


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




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


    POTLOK:  cpu time    0.0630: real time    0.0633
    SETDIJ:  cpu time    0.0060: real time    0.0054
    EDDIAG:  cpu time    0.1400: real time    0.1410
  RMM-DIIS:  cpu time    0.5399: real time    0.5403
    ORTHCH:  cpu time    0.0130: real time    0.0134
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0470: real time    0.0468
    MIXING:  cpu time    0.0020: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.8149: real time    0.8228

 eigenvalue-minimisations  :   434
 total energy-change (2. order) : 0.5527150E-03  (-0.1620801E-03)
 number of electron     352.0000003 magnetization 
 augmentation part      -42.0447921 magnetization 

 Broyden mixing:
  rms(total) = 0.21892E-02    rms(broyden)= 0.21891E-02
  rms(prec ) = 0.33243E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9018
  3.3715  2.4960  2.4960  1.6656  1.0140  1.1347  1.1347

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11226.14841565
  -Hartree energ DENC   =     -3496.83509161
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.24996122
  PAW double counting   =      5791.13776004    -5406.13323010
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1248.93858689
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.40253000 eV

  energy without entropy =     -369.40253000  energy(sigma->0) =     -369.40253000


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




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


    POTLOK:  cpu time    0.0620: real time    0.0630
    SETDIJ:  cpu time    0.0060: real time    0.0054
    EDDIAG:  cpu time    0.1410: real time    0.1413
  RMM-DIIS:  cpu time    0.4789: real time    0.4778
    ORTHCH:  cpu time    0.0130: real time    0.0133
       DOS:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7019: real time    0.7099

 eigenvalue-minimisations  :   380
 total energy-change (2. order) :-0.5132251E-04  (-0.5334041E-04)
 number of electron     352.0000003 magnetization 
 augmentation part      -42.0447921 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11226.14841565
  -Hartree energ DENC   =     -3496.85242716
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.25869314
  PAW double counting   =      5791.08806903    -5406.08376398
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1248.92980969
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.40258132 eV

  energy without entropy =     -369.40258132  energy(sigma->0) =     -369.40258132


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




 average (electrostatic) potential at core
  the test charge radii are     0.9748  0.9587  0.9698
  (the norm of the test charge is              1.0000)
       1 -27.4146       2 -27.4146       3 -27.4146       4 -27.4146       5 -27.3278
       6 -27.3278       7 -27.3279       8 -27.3279       9 -27.3446      10 -27.3446
      11 -27.3446      12 -27.3446      13 -27.4081      14 -27.4082      15 -27.4082
      16 -27.4082      17 -27.8918      18 -27.8919      19 -27.8918      20 -27.8918
      21 -27.6302      22 -27.6302      23 -27.6302      24 -27.6301      25 -27.4104
      26 -27.4104      27 -27.4104      28 -27.4104      29 -88.1390      30 -88.1390
      31 -88.1390      32 -88.1391      33 -88.3519      34 -88.3519      35 -88.3519
      36 -88.3520      37 -87.9770      38 -87.9770      39 -87.9770      40 -87.9770
      41 -88.6246      42 -88.6244      43 -88.6243      44 -88.6246      45 -88.5765
      46 -88.5766      47 -88.5768      48 -88.5767      49 -88.5085      50 -88.5087
      51 -88.5084      52 -88.5085      53 -89.7496      54 -89.7493      55 -89.7494
      56 -89.7493      57 -88.8712      58 -88.8712      59 -88.8711      60 -88.8712
      61 -88.7171      62 -88.7170      63 -88.7170      64 -88.7169      65 -88.8460
      66 -88.8460      67 -88.8460      68 -88.8459      69 -88.4214      70 -88.4214
      71 -88.4215      72 -88.4216      73 -88.3399      74 -88.3399      75 -88.3399
      76 -88.3400      77 -88.4284      78 -88.4284      79 -88.4283      80 -88.4284
      81 -88.4510      82 -88.4509      83 -88.4510      84 -88.4508
 
 
 
 E-fermi :   2.0051     XC(G=0):  -8.1274     alpha+bet : -8.9960


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.6262      2.00000
      2     -13.5788      2.00000
      3     -13.5770      2.00000
      4     -13.5605      2.00000
      5     -12.9677      2.00000
      6     -12.9655      2.00000
      7     -12.9325      2.00000
      8     -12.9319      2.00000
      9     -12.9313      2.00000
     10     -12.9106      2.00000
     11     -12.9085      2.00000
     12     -12.8705      2.00000
     13     -10.8443      2.00000
     14     -10.8357      2.00000
     15     -10.8336      2.00000
     16     -10.8039      2.00000
     17     -10.5205      2.00000
     18     -10.4822      2.00000
     19     -10.4408      2.00000
     20     -10.4388      2.00000
     21     -10.4283      2.00000
     22     -10.3943      2.00000
     23     -10.3065      2.00000
     24     -10.2808      2.00000
     25     -10.2610      2.00000
     26     -10.2344      2.00000
     27     -10.2200      2.00000
     28     -10.2192      2.00000
     29     -10.2142      2.00000
     30     -10.1737      2.00000
     31     -10.0712      2.00000
     32     -10.0669      2.00000
     33     -10.0188      2.00000
     34     -10.0095      2.00000
     35     -10.0081      2.00000
     36     -10.0062      2.00000
     37      -9.9679      2.00000
     38      -9.9602      2.00000
     39      -9.9590      2.00000
     40      -9.9449      2.00000
     41      -9.9363      2.00000
     42      -9.9326      2.00000
     43      -9.8657      2.00000
     44      -9.8379      2.00000
     45      -6.7618      2.00000
     46      -6.7469      2.00000
     47      -6.7339      2.00000
     48      -6.5496      2.00000
     49      -6.1681      2.00000
     50      -5.8005      2.00000
     51      -5.7060      2.00000
     52      -5.6916      2.00000
     53      -5.6909      2.00000
     54      -5.6772      2.00000
     55      -5.6064      2.00000
     56      -5.5210      2.00000
     57      -3.8882      2.00000
     58      -3.8374      2.00000
     59      -3.8218      2.00000
     60      -3.7023      2.00000
     61      -3.4368      2.00000
     62      -3.2631      2.00000
     63      -3.2413      2.00000
     64      -3.1923      2.00000
     65      -3.1874      2.00000
     66      -3.0867      2.00000
     67      -3.0569      2.00000
     68      -3.0040      2.00000
     69      -2.9743      2.00000
     70      -2.8766      2.00000
     71      -2.8612      2.00000
     72      -2.7749      2.00000
     73      -2.7683      2.00000
     74      -2.7593      2.00000
     75      -2.6750      2.00000
     76      -2.6726      2.00000
     77      -2.6576      2.00000
     78      -2.5840      2.00000
     79      -2.5540      2.00000
     80      -2.5161      2.00000
     81      -2.4686      2.00000
     82      -2.4311      2.00000
     83      -2.4140      2.00000
     84      -2.3768      2.00000
     85      -2.3605      2.00000
     86      -2.2999      2.00000
     87      -2.2666      2.00000
     88      -2.2129      2.00000
     89      -2.2090      2.00000
     90      -2.0774      2.00000
     91      -2.0293      2.00000
     92      -2.0281      2.00000
     93      -1.1125      2.00000
     94      -1.0422      2.00000
     95      -0.8554      2.00000
     96      -0.8253      2.00000
     97      -0.7572      2.00000
     98      -0.7251      2.00000
     99      -0.7135      2.00000
    100      -0.6489      2.00000
    101      -0.6467      2.00000
    102      -0.6429      2.00000
    103      -0.5841      2.00000
    104      -0.4753      2.00000
    105      -0.4612      2.00000
    106      -0.4351      2.00000
    107      -0.3974      2.00000
    108      -0.3521      2.00000
    109      -0.3112      2.00000
    110      -0.2976      2.00000
    111      -0.2841      2.00000
    112      -0.1633      2.00000
    113      -0.1607      2.00000
    114      -0.1562      2.00000
    115      -0.1135      2.00000
    116      -0.0644      2.00000
    117      -0.0631      2.00000
    118      -0.0351      2.00000
    119      -0.0248      2.00000
    120      -0.0141      2.00000
    121       0.0592      2.00000
    122       0.0625      2.00000
    123       0.1542      2.00000
    124       0.1961      2.00000
    125       0.1996      2.00000
    126       0.2037      2.00000
    127       0.2721      2.00000
    128       0.2878      2.00000
    129       0.2941      2.00000
    130       0.3210      2.00000
    131       0.3451      2.00000
    132       0.3920      2.00000
    133       0.3954      2.00000
    134       0.4246      2.00000
    135       0.4678      2.00000
    136       0.4981      2.00000
    137       0.5125      2.00000
    138       0.5353      2.00000
    139       0.5355      2.00000
    140       0.5834      2.00000
    141       0.5962      2.00000
    142       0.6116      2.00000
    143       0.6625      2.00000
    144       0.6743      2.00000
    145       0.7089      2.00000
    146       0.7419      2.00000
    147       0.7699      2.00000
    148       0.7899      2.00000
    149       0.8005      2.00000
    150       0.8356      2.00000
    151       0.8923      2.00000
    152       0.9045      2.00000
    153       0.9565      2.00000
    154       1.0005      2.00000
    155       1.0217      2.00000
    156       1.0354      2.00000
    157       1.0358      2.00000
    158       1.0843      2.00000
    159       1.0978      2.00000
    160       1.0990      2.00000
    161       1.1248      2.00000
    162       1.1921      2.00000
    163       1.2062      2.00000
    164       1.2308      2.00000
    165       1.2845      2.00000
    166       1.3082      2.00000
    167       1.3343      2.00000
    168       1.3499      2.00000
    169       1.3846      2.00000
    170       1.4036      2.00000
    171       1.4482      2.00000
    172       1.5468      2.00000
    173       1.5573      2.00000
    174       1.5737      2.00000
    175       1.6827      2.00000
    176       1.7101      2.00000
    177       4.2264      0.00000
    178       4.2476      0.00000
    179       4.3808      0.00000
    180       4.5739      0.00000
    181       4.6028      0.00000
    182       4.6121      0.00000
    183       4.6401      0.00000
    184       4.9105      0.00000
    185       4.9430      0.00000
    186       5.0129      0.00000
    187       5.0336      0.00000
    188       5.1897      0.00000
    189       5.2138      0.00000
    190       5.2145      0.00000
    191       5.3449      0.00000
    192       5.3532      0.00000
    193       5.3543      0.00000
    194       5.5976      0.00000
    195       5.6055      0.00000
    196       5.6317      0.00000
    197       5.6917      0.00000
    198       5.8050      0.00000
    199       5.8282      0.00000
    200       5.8445      0.00000
    201       5.9500      0.00000
    202       5.9512      0.00000
    203       5.9691      0.00000
    204       5.9920      0.00000
    205       6.0035      0.00000
    206       6.1379      0.00000
    207       6.1644      0.00000
    208       6.2077      0.00000
    209       6.2437      0.00000
    210       6.2667      0.00000
    211       6.4369      0.00000
    212       6.4512      0.00000
    213       6.4909      0.00000
    214       6.5577      0.00000
    215       6.6017      0.00000
    216       6.6465      0.00000
    217       6.6649      0.00000
    218       6.8160      0.00000
    219       6.9059      0.00000
    220       6.9822      0.00000
    221       7.0361      0.00000
    222       7.4337      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
  1.166  -0.036   0.002  -0.000   0.002
 -0.036  -0.055  -0.000   0.000  -0.001
  0.002  -0.000  -0.398  -0.000  -0.000
 -0.000   0.000  -0.000  -0.398  -0.000
  0.002  -0.001  -0.000  -0.000  -0.398
 total augmentation occupancy for first ion, spin component:           1
  0.568  -0.061  -0.029  -0.000  -0.030
 -0.061   0.007   0.004  -0.000   0.004
 -0.029   0.004   0.047   0.000  -0.003
 -0.000  -0.000   0.000   0.057  -0.016
 -0.030   0.004  -0.003  -0.016   0.072


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.070   0.127   0.000   0.197
  2        0.070   0.127   0.000   0.197
  3        0.070   0.127   0.000   0.197
  4        0.070   0.127   0.000   0.197
  5        0.082   0.149   0.000   0.232
  6        0.082   0.149   0.000   0.232
  7        0.082   0.149   0.000   0.232
  8        0.082   0.149   0.000   0.232
  9        0.077   0.136   0.000   0.212
 10        0.077   0.136   0.000   0.212
 11        0.077   0.136   0.000   0.212
 12        0.077   0.136   0.000   0.212
 13        0.074   0.129   0.000   0.203
 14        0.074   0.129   0.000   0.203
 15        0.074   0.129   0.000   0.203
 16        0.074   0.129   0.000   0.203
 17        0.069   0.115   0.000   0.184
 18        0.069   0.115   0.000   0.184
 19        0.069   0.115   0.000   0.184
 20        0.069   0.115   0.000   0.184
 21        0.079   0.135   0.000   0.214
 22        0.079   0.135   0.000   0.214
 23        0.079   0.135   0.000   0.214
 24        0.079   0.135   0.000   0.214
 25        0.076   0.131   0.000   0.207
 26        0.076   0.131   0.000   0.207
 27        0.076   0.131   0.000   0.207
 28        0.076   0.131   0.000   0.207
 29        0.979   1.371   0.000   2.350
 30        0.979   1.371   0.000   2.350
 31        0.979   1.371   0.000   2.350
 32        0.979   1.371   0.000   2.350
 33        0.978   1.369   0.000   2.347
 34        0.978   1.369   0.000   2.347
 35        0.978   1.369   0.000   2.348
 36        0.978   1.369   0.000   2.347
 37        0.971   1.367   0.000   2.338
 38        0.971   1.367   0.000   2.338
 39        0.971   1.367   0.000   2.338
 40        0.971   1.367   0.000   2.338
 41        1.343   2.411   0.000   3.754
 42        1.343   2.411   0.000   3.754
 43        1.343   2.411   0.000   3.754
 44        1.343   2.411   0.000   3.754
 45        1.336   2.437   0.000   3.773
 46        1.336   2.437   0.000   3.773
 47        1.336   2.437   0.000   3.773
 48        1.336   2.437   0.000   3.773
 49        1.349   2.416   0.000   3.765
 50        1.349   2.416   0.000   3.765
 51        1.349   2.416   0.000   3.765
 52        1.349   2.416   0.000   3.765
 53        1.366   2.339   0.000   3.704
 54        1.366   2.339   0.000   3.704
 55        1.366   2.339   0.000   3.704
 56        1.366   2.339   0.000   3.704
 57        1.340   2.415   0.000   3.755
 58        1.340   2.415   0.000   3.755
 59        1.340   2.415   0.000   3.755
 60        1.340   2.415   0.000   3.755
 61        1.339   2.422   0.000   3.761
 62        1.339   2.422   0.000   3.761
 63        1.339   2.422   0.000   3.761
 64        1.339   2.422   0.000   3.761
 65        1.339   2.425   0.000   3.764
 66        1.339   2.425   0.000   3.764
 67        1.339   2.425   0.000   3.764
 68        1.339   2.425   0.000   3.764
 69        1.333   2.430   0.000   3.764
 70        1.333   2.430   0.000   3.764
 71        1.333   2.430   0.000   3.764
 72        1.333   2.430   0.000   3.764
 73        1.336   2.441   0.000   3.777
 74        1.336   2.441   0.000   3.777
 75        1.336   2.441   0.000   3.777
 76        1.336   2.441   0.000   3.777
 77        1.343   2.421   0.000   3.764
 78        1.343   2.421   0.000   3.764
 79        1.343   2.421   0.000   3.764
 80        1.343   2.421   0.000   3.764
 81        1.338   2.418   0.000   3.757
 82        1.338   2.418   0.000   3.757
 83        1.338   2.418   0.000   3.757
 84        1.338   2.418   0.000   3.757
------------------------------------------------
tot       72.863 126.421   0.000 199.285
 
    CHARGE:  cpu time    0.0450: real time    0.0442
    FORLOC:  cpu time    0.0340: real time    0.0347
    FORNL :  cpu time    0.2860: real time    0.2858
    STRESS:  cpu time    0.8449: real time    0.8452
    FORCOR:  cpu time    0.0970: real time    0.0970
    FORHAR:  cpu time    0.0480: real time    0.0478
    MIXING:  cpu time    0.0020: real time    0.0028
    OFIELD:  cpu time    0.0000: real time    0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   285.36422   285.36422   285.36422
  Ewald   -4108.98091 -3684.98066 -3432.26628    34.56983   -33.62756    32.14458
  Hartree  1060.02902  1210.49897  1226.49718    61.54872   -61.70361    35.85037
  E(xc)   -1200.70294 -1199.81292 -1199.26080    -0.11049     0.03771     0.32723
  Local   -3367.16528 -3906.33216 -4140.80579  -106.42707   110.72889   -68.74781
  n-local  3883.40004  3906.05131  3919.26458    -0.35167    -1.51710    -4.23850
  augment  -883.28507  -881.07502  -878.41915    -0.84479     1.32836    -0.13072
  Kinetic  4331.55095  4270.83448  4218.82995    10.43448   -14.19661     4.54366
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.21002     0.54823    -0.79607    -1.18100     1.05007    -0.25120
  in kB       0.19199     0.50115    -0.72770    -1.07956     0.95988    -0.22962
  external pressure =       -0.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.00 kB
  Total+kin.     0.198       0.509      -0.722      -1.080       0.960      -0.230

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1752.71
      direct lattice vectors                 reciprocal lattice vectors
    11.797205000  0.043027000 -5.073975000     0.085092123 -0.017426779  0.000610842
     2.441136000 11.820736000 -2.822486000    -0.000015140  0.084763451  0.000683589
    -0.111630000 -0.101968000 12.641328000     0.034150888  0.011930757  0.079503421

  length of vectors
    12.842161790 12.395780402 12.642232095     0.086860435  0.084766209  0.087346551


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.561E+01 -.467E+01 0.995E+00   0.519E+01 0.429E+01 -.979E+00   0.396E+00 0.373E+00 0.706E-02   0.839E-04 0.740E-04 0.460E-04
   -.561E+01 -.467E+01 0.995E+00   0.519E+01 0.429E+01 -.979E+00   0.396E+00 0.373E+00 0.706E-02   0.829E-04 0.751E-04 0.705E-04
   0.561E+01 0.467E+01 -.995E+00   -.519E+01 -.429E+01 0.979E+00   -.396E+00 -.373E+00 -.705E-02   -.140E-03 -.456E-04 -.634E-04
   0.561E+01 0.467E+01 -.995E+00   -.519E+01 -.429E+01 0.979E+00   -.396E+00 -.373E+00 -.706E-02   -.114E-03 -.553E-04 -.351E-04
   -.479E+01 0.141E+01 0.817E+00   0.456E+01 -.153E+01 -.106E+01   0.226E+00 0.131E+00 0.276E+00   -.145E-03 -.283E-03 -.176E-03
   -.479E+01 0.141E+01 0.817E+00   0.456E+01 -.153E+01 -.106E+01   0.226E+00 0.131E+00 0.276E+00   -.131E-03 -.280E-03 -.159E-03
   0.479E+01 -.141E+01 -.817E+00   -.456E+01 0.153E+01 0.106E+01   -.226E+00 -.131E+00 -.276E+00   0.131E-03 0.267E-03 0.161E-03
   0.479E+01 -.141E+01 -.817E+00   -.456E+01 0.153E+01 0.106E+01   -.226E+00 -.131E+00 -.276E+00   0.113E-03 0.275E-03 0.183E-03
   -.380E+01 -.350E+01 -.447E+01   0.377E+01 0.336E+01 0.453E+01   0.288E-01 0.144E+00 -.978E-02   0.437E-03 -.643E-04 0.184E-03
   -.380E+01 -.350E+01 -.447E+01   0.377E+01 0.336E+01 0.453E+01   0.288E-01 0.144E+00 -.979E-02   0.446E-03 -.104E-03 0.157E-03
   0.380E+01 0.350E+01 0.447E+01   -.377E+01 -.336E+01 -.453E+01   -.288E-01 -.144E+00 0.978E-02   -.461E-03 0.106E-03 -.138E-03
   0.380E+01 0.350E+01 0.447E+01   -.377E+01 -.336E+01 -.453E+01   -.288E-01 -.144E+00 0.979E-02   -.451E-03 0.106E-03 -.112E-03
   0.534E+01 -.113E+00 -.516E+00   -.496E+01 0.196E+00 0.463E+00   -.387E+00 -.638E-01 0.108E+00   -.283E-03 0.382E-03 0.703E-05
   0.534E+01 -.113E+00 -.516E+00   -.496E+01 0.196E+00 0.463E+00   -.387E+00 -.639E-01 0.108E+00   -.203E-03 0.359E-03 0.250E-04
   -.534E+01 0.113E+00 0.516E+00   0.496E+01 -.196E+00 -.463E+00   0.387E+00 0.639E-01 -.108E+00   0.231E-03 -.362E-03 -.374E-04
   -.534E+01 0.113E+00 0.516E+00   0.496E+01 -.196E+00 -.463E+00   0.387E+00 0.638E-01 -.108E+00   0.279E-03 -.407E-03 -.204E-04
   -.244E+01 0.276E+01 -.139E+01   0.261E+01 -.258E+01 0.152E+01   -.151E+00 -.215E+00 -.997E-01   0.106E-02 0.502E-03 0.203E-03
   -.244E+01 0.276E+01 -.139E+01   0.261E+01 -.258E+01 0.152E+01   -.151E+00 -.215E+00 -.998E-01   0.100E-02 0.473E-03 0.213E-03
   0.244E+01 -.276E+01 0.139E+01   -.261E+01 0.258E+01 -.152E+01   0.151E+00 0.215E+00 0.998E-01   -.101E-02 -.503E-03 -.268E-03
   0.244E+01 -.276E+01 0.139E+01   -.261E+01 0.258E+01 -.152E+01   0.151E+00 0.215E+00 0.998E-01   -.102E-02 -.490E-03 -.242E-03
   -.103E+01 -.501E+01 0.342E+01   0.526E+00 0.483E+01 -.327E+01   0.540E+00 0.242E+00 -.132E+00   -.850E-03 0.694E-03 -.310E-03
   -.103E+01 -.501E+01 0.342E+01   0.526E+00 0.483E+01 -.327E+01   0.540E+00 0.242E+00 -.132E+00   -.833E-03 0.717E-03 -.313E-03
   0.103E+01 0.501E+01 -.342E+01   -.526E+00 -.483E+01 0.327E+01   -.540E+00 -.242E+00 0.132E+00   0.892E-03 -.741E-03 0.305E-03
   0.103E+01 0.501E+01 -.342E+01   -.526E+00 -.483E+01 0.327E+01   -.540E+00 -.242E+00 0.132E+00   0.852E-03 -.728E-03 0.299E-03
   -.284E+01 -.946E+00 0.457E+01   0.289E+01 0.961E+00 -.407E+01   -.543E-01 0.445E-01 -.512E+00   0.161E-04 -.594E-03 -.252E-03
   -.284E+01 -.946E+00 0.457E+01   0.289E+01 0.961E+00 -.407E+01   -.543E-01 0.446E-01 -.512E+00   0.505E-04 -.545E-03 -.249E-03
   0.284E+01 0.947E+00 -.457E+01   -.289E+01 -.961E+00 0.407E+01   0.543E-01 -.446E-01 0.512E+00   -.988E-05 0.550E-03 0.200E-03
   0.284E+01 0.946E+00 -.457E+01   -.289E+01 -.961E+00 0.407E+01   0.544E-01 -.446E-01 0.512E+00   -.116E-04 0.572E-03 0.217E-03
   0.275E+02 -.996E+01 -.481E+01   -.300E+02 0.118E+02 0.498E+01   0.256E+01 -.196E+01 -.152E+00   -.430E-02 0.180E-02 0.181E-02
   0.275E+02 -.996E+01 -.481E+01   -.300E+02 0.118E+02 0.498E+01   0.256E+01 -.196E+01 -.151E+00   -.419E-02 0.182E-02 0.133E-02
   -.275E+02 0.996E+01 0.481E+01   0.300E+02 -.118E+02 -.498E+01   -.256E+01 0.196E+01 0.151E+00   0.446E-02 -.139E-02 -.138E-02
   -.275E+02 0.996E+01 0.481E+01   0.300E+02 -.118E+02 -.498E+01   -.256E+01 0.196E+01 0.152E+00   0.392E-02 -.176E-02 -.140E-02
   -.122E+02 -.942E+01 -.127E+02   0.133E+02 0.956E+01 0.138E+02   -.111E+01 -.193E+00 -.103E+01   0.215E-02 -.267E-03 0.331E-02
   -.122E+02 -.942E+01 -.127E+02   0.133E+02 0.956E+01 0.138E+02   -.111E+01 -.192E+00 -.103E+01   0.229E-02 -.343E-03 0.328E-02
   0.122E+02 0.942E+01 0.127E+02   -.133E+02 -.956E+01 -.138E+02   0.111E+01 0.193E+00 0.103E+01   -.234E-02 0.339E-03 -.331E-02
   0.122E+02 0.942E+01 0.127E+02   -.133E+02 -.956E+01 -.138E+02   0.111E+01 0.193E+00 0.103E+01   -.222E-02 0.423E-03 -.322E-02
   0.159E+02 0.757E+00 -.104E+02   -.158E+02 -.594E+00 0.985E+01   -.196E+00 -.191E+00 0.648E+00   -.107E-02 -.132E-02 0.340E-03
   0.159E+02 0.757E+00 -.104E+02   -.158E+02 -.594E+00 0.985E+01   -.196E+00 -.191E+00 0.648E+00   -.136E-02 -.124E-02 0.339E-03
   -.159E+02 -.757E+00 0.104E+02   0.158E+02 0.594E+00 -.985E+01   0.196E+00 0.191E+00 -.648E+00   0.125E-02 0.130E-02 -.560E-03
   -.159E+02 -.757E+00 0.104E+02   0.158E+02 0.594E+00 -.985E+01   0.196E+00 0.191E+00 -.648E+00   0.150E-02 0.143E-02 -.147E-03
   0.720E+02 0.478E+02 0.637E+02   -.732E+02 -.502E+02 -.648E+02   0.120E+01 0.250E+01 0.108E+01   -.118E-01 -.138E-01 -.113E-01
   0.720E+02 0.478E+02 0.637E+02   -.732E+02 -.502E+02 -.648E+02   0.120E+01 0.250E+01 0.108E+01   -.118E-01 -.143E-01 -.119E-01
   -.720E+02 -.478E+02 -.637E+02   0.732E+02 0.502E+02 0.648E+02   -.120E+01 -.250E+01 -.108E+01   0.126E-01 0.151E-01 0.119E-01
   -.720E+02 -.478E+02 -.637E+02   0.732E+02 0.502E+02 0.648E+02   -.120E+01 -.250E+01 -.108E+01   0.116E-01 0.141E-01 0.111E-01
   0.421E+02 0.536E+01 -.754E+02   -.428E+02 -.532E+01 0.785E+02   0.709E+00 -.813E-01 -.318E+01   -.380E-02 -.860E-03 0.136E-01
   0.421E+02 0.536E+01 -.754E+02   -.428E+02 -.532E+01 0.785E+02   0.709E+00 -.808E-01 -.318E+01   -.448E-02 -.712E-03 0.137E-01
   -.421E+02 -.536E+01 0.754E+02   0.428E+02 0.532E+01 -.785E+02   -.709E+00 0.809E-01 0.318E+01   0.416E-02 0.109E-02 -.125E-01
   -.421E+02 -.536E+01 0.754E+02   0.428E+02 0.532E+01 -.785E+02   -.709E+00 0.810E-01 0.318E+01   0.409E-02 0.112E-02 -.134E-01
   0.478E+02 -.978E+02 0.269E+02   -.486E+02 0.997E+02 -.285E+02   0.787E+00 -.188E+01 0.158E+01   -.174E-02 0.173E-01 -.210E-02
   0.478E+02 -.978E+02 0.269E+02   -.486E+02 0.997E+02 -.285E+02   0.787E+00 -.188E+01 0.158E+01   -.191E-02 0.170E-01 -.153E-02
   -.478E+02 0.978E+02 -.269E+02   0.486E+02 -.997E+02 0.285E+02   -.787E+00 0.188E+01 -.158E+01   0.131E-02 -.180E-01 0.240E-02
   -.478E+02 0.978E+02 -.269E+02   0.486E+02 -.997E+02 0.285E+02   -.787E+00 0.188E+01 -.158E+01   0.186E-02 -.180E-01 0.240E-02
   -.510E+01 0.598E+02 0.530E+02   0.515E+01 -.641E+02 -.565E+02   -.913E-01 0.427E+01 0.360E+01   0.360E-04 -.550E-02 -.159E-02
   -.510E+01 0.598E+02 0.530E+02   0.515E+01 -.641E+02 -.565E+02   -.917E-01 0.427E+01 0.360E+01   -.444E-03 -.589E-02 -.238E-02
   0.510E+01 -.598E+02 -.530E+02   -.515E+01 0.641E+02 0.565E+02   0.913E-01 -.427E+01 -.360E+01   0.219E-03 0.630E-02 0.226E-02
   0.510E+01 -.598E+02 -.530E+02   -.515E+01 0.641E+02 0.565E+02   0.918E-01 -.427E+01 -.360E+01   0.422E-03 0.590E-02 0.196E-02
   -.919E+02 0.457E+02 0.322E+02   0.940E+02 -.473E+02 -.336E+02   -.208E+01 0.162E+01 0.137E+01   0.144E-01 -.136E-01 -.262E-02
   -.919E+02 0.457E+02 0.322E+02   0.940E+02 -.473E+02 -.336E+02   -.208E+01 0.162E+01 0.137E+01   0.146E-01 -.132E-01 -.277E-02
   0.919E+02 -.457E+02 -.322E+02   -.940E+02 0.473E+02 0.336E+02   0.208E+01 -.162E+01 -.137E+01   -.147E-01 0.134E-01 0.279E-02
   0.919E+02 -.457E+02 -.322E+02   -.940E+02 0.473E+02 0.336E+02   0.208E+01 -.162E+01 -.137E+01   -.144E-01 0.132E-01 0.233E-02
   0.500E+01 0.556E+01 -.102E+03   -.472E+01 -.588E+01 0.105E+03   -.244E+00 0.342E+00 -.327E+01   -.103E-02 -.370E-02 0.164E-01
   0.500E+01 0.556E+01 -.102E+03   -.472E+01 -.588E+01 0.105E+03   -.244E+00 0.342E+00 -.327E+01   -.913E-03 -.362E-02 0.169E-01
   -.500E+01 -.556E+01 0.102E+03   0.472E+01 0.588E+01 -.105E+03   0.244E+00 -.342E+00 0.327E+01   0.655E-03 0.402E-02 -.171E-01
   -.500E+01 -.556E+01 0.102E+03   0.472E+01 0.588E+01 -.105E+03   0.244E+00 -.342E+00 0.327E+01   0.750E-03 0.425E-02 -.168E-01
   -.767E+01 -.917E+02 0.983E+01   0.700E+01 0.945E+02 -.105E+02   0.688E+00 -.283E+01 0.638E+00   0.320E-02 0.114E-01 0.147E-02
   -.767E+01 -.917E+02 0.983E+01   0.700E+01 0.945E+02 -.105E+02   0.688E+00 -.283E+01 0.638E+00   0.281E-02 0.106E-01 0.187E-02
   0.767E+01 0.917E+02 -.983E+01   -.700E+01 -.945E+02 0.105E+02   -.688E+00 0.283E+01 -.638E+00   -.297E-02 -.109E-01 -.124E-02
   0.767E+01 0.917E+02 -.983E+01   -.700E+01 -.945E+02 0.105E+02   -.689E+00 0.283E+01 -.638E+00   -.342E-02 -.117E-01 -.162E-02
   0.212E+02 0.704E+00 -.928E+02   -.218E+02 -.101E+01 0.958E+02   0.650E+00 0.316E+00 -.314E+01   -.304E-02 -.575E-02 0.864E-02
   0.212E+02 0.704E+00 -.928E+02   -.218E+02 -.101E+01 0.958E+02   0.649E+00 0.316E+00 -.314E+01   -.313E-02 -.547E-02 0.846E-02
   -.212E+02 -.704E+00 0.928E+02   0.218E+02 0.101E+01 -.958E+02   -.649E+00 -.316E+00 0.314E+01   0.317E-02 0.524E-02 -.854E-02
   -.212E+02 -.704E+00 0.928E+02   0.218E+02 0.101E+01 -.958E+02   -.649E+00 -.316E+00 0.314E+01   0.327E-02 0.544E-02 -.838E-02
   0.794E+01 -.934E+02 0.512E+01   -.732E+01 0.963E+02 -.557E+01   -.664E+00 -.279E+01 0.461E+00   -.134E-02 0.761E-02 -.306E-02
   0.794E+01 -.934E+02 0.512E+01   -.732E+01 0.963E+02 -.557E+01   -.664E+00 -.279E+01 0.461E+00   -.126E-02 0.781E-02 -.317E-02
   -.794E+01 0.934E+02 -.512E+01   0.732E+01 -.963E+02 0.557E+01   0.664E+00 0.279E+01 -.461E+00   0.128E-02 -.797E-02 0.293E-02
   -.794E+01 0.934E+02 -.512E+01   0.732E+01 -.963E+02 0.557E+01   0.664E+00 0.279E+01 -.461E+00   0.130E-02 -.736E-02 0.266E-02
   -.803E+02 0.575E+02 0.435E+02   0.817E+02 -.586E+02 -.445E+02   -.145E+01 0.103E+01 0.103E+01   0.438E-02 -.108E-02 -.323E-02
   -.803E+02 0.575E+02 0.435E+02   0.817E+02 -.586E+02 -.445E+02   -.145E+01 0.103E+01 0.103E+01   0.418E-02 -.143E-02 -.341E-02
   0.803E+02 -.575E+02 -.435E+02   -.817E+02 0.586E+02 0.445E+02   0.145E+01 -.103E+01 -.103E+01   -.446E-02 0.118E-02 0.336E-02
   0.803E+02 -.575E+02 -.435E+02   -.817E+02 0.586E+02 0.445E+02   0.145E+01 -.103E+01 -.103E+01   -.414E-02 0.121E-02 0.352E-02
   0.911E+02 0.190E+02 0.435E+02   -.931E+02 -.190E+02 -.455E+02   0.196E+01 -.639E-01 0.204E+01   -.938E-02 -.581E-02 -.254E-02
   0.911E+02 0.190E+02 0.435E+02   -.931E+02 -.190E+02 -.455E+02   0.196E+01 -.639E-01 0.204E+01   -.877E-02 -.541E-02 -.213E-02
   -.911E+02 -.190E+02 -.435E+02   0.931E+02 0.190E+02 0.455E+02   -.196E+01 0.639E-01 -.204E+01   0.882E-02 0.557E-02 0.194E-02
   -.911E+02 -.190E+02 -.435E+02   0.931E+02 0.190E+02 0.455E+02   -.196E+01 0.636E-01 -.204E+01   0.875E-02 0.552E-02 0.226E-02
 -----------------------------------------------------------------------------------------------
   0.816E-03 -.774E-03 -.737E-03   0.284E-13 -.959E-13 0.853E-13   -.645E-03 -.122E-02 -.954E-04   -.898E-03 0.110E-02 0.166E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92862      5.45562      8.32325        -0.021832     -0.007493      0.023258
      6.14919     11.36599      6.91200        -0.021845     -0.007497      0.023266
      7.97752      0.39581     -2.16714         0.021848      0.007500     -0.023242
      9.19809      6.30618     -3.57838         0.021840      0.007492     -0.023251
      5.08965      2.80492     -1.22240         0.004225      0.004854      0.033743
      6.31022      8.71529     -2.63364         0.004233      0.004858      0.033726
      7.81649      3.04651      7.37851        -0.004234     -0.004844     -0.033727
      9.03706      8.95688      5.96727        -0.004246     -0.004854     -0.033731
     10.28976      2.83678     -1.12333        -0.001994     -0.002530      0.052747
     11.51032      8.74715     -2.53457        -0.002002     -0.002526      0.052742
      2.61639      3.01464      7.27944         0.001996      0.002544     -0.052741
      3.83695      8.92501      5.86819         0.002001      0.002538     -0.052744
      0.51844      0.94889      9.13171        -0.005037      0.019861      0.054694
      1.73901      6.85926      7.72046        -0.005056      0.019884      0.054695
     12.38770      4.90253     -2.97560         0.005045     -0.019866     -0.054686
     13.60827     10.81290     -4.38684         0.005043     -0.019867     -0.054694
      8.37790      1.72492      4.75066         0.024771     -0.033880      0.029949
      9.59846      7.63529      3.33942         0.024783     -0.033868      0.029954
      4.52825      4.12651      1.40545        -0.024785      0.033863     -0.029973
      5.74882     10.03687     -0.00579        -0.024771      0.033871     -0.029963
      4.36336      1.65551      4.26765         0.032239      0.066522      0.016882
      5.58393      7.56588      2.85641         0.032218      0.066561      0.016862
      8.54279      4.19592      1.88846        -0.032235     -0.066563     -0.016874
      9.76335     10.10629      0.47721        -0.032239     -0.066523     -0.016900
     10.97078      4.15866      5.70283        -0.001015      0.058307     -0.017215
     12.19134     10.06903      4.29158        -0.001006      0.058307     -0.017214
      1.93537      1.69276      0.45328         0.001016     -0.058324      0.017211
      3.15594      7.60313     -0.95796         0.001024     -0.058312      0.017217
      3.61718      5.60587      4.48059         0.023421     -0.077195      0.018575
      4.83775     11.51624      3.06934         0.023596     -0.076773      0.018378
      9.28897      0.24556      1.67552        -0.023631      0.076881     -0.018643
     10.50953      6.15593      0.26428        -0.023646      0.076942     -0.018660
      7.28425      5.64677      5.11193        -0.015208     -0.052625      0.128614
      8.50482     11.55714      3.70069        -0.015160     -0.052733      0.128677
      5.62189      0.20466      1.04418         0.015265      0.052529     -0.128525
      6.84246      6.11502     -0.36706         0.015291      0.052498     -0.128476
      2.73443      4.08968     10.08664        -0.082418     -0.029273      0.100728
      3.95500     10.00005      8.67540        -0.082481     -0.029256      0.100688
     10.17171      1.76175     -3.93053         0.082471      0.029296     -0.100684
     11.39228      7.67212     -5.34178         0.082579      0.029350     -0.100650
      2.76625      4.26537      3.20005         0.039871      0.075555      0.015891
      3.98682     10.17574      1.78881         0.039959      0.075422      0.015815
     10.13990      1.58606      2.95606        -0.039858     -0.075328     -0.015841
     11.36046      7.49643      1.54481        -0.039965     -0.075437     -0.015915
      3.18340      5.32499      6.43673         0.023981     -0.045812     -0.012157
      4.40397     11.23535      5.02548         0.023839     -0.045513     -0.012229
      9.72274      0.52644     -0.28062        -0.024044      0.045618      0.012678
     10.94331      6.43681     -1.69186        -0.023947      0.045644      0.012197
      2.21589      1.60786      5.32005        -0.009421      0.019020     -0.016700
      3.43646      7.51823      3.90881        -0.009442      0.019228     -0.016302
     10.69025      4.24357      0.83606         0.009326     -0.019468      0.016559
     11.91082     10.15393     -0.57518         0.009554     -0.019362      0.016694
      5.61295      4.80816      4.02995        -0.047613     -0.024527      0.048318
      6.83352     10.71853      2.61871        -0.047819     -0.024792      0.048223
      7.29319      1.04327      2.12616         0.047634      0.024690     -0.048243
      8.51376      6.95364      0.71492         0.047785      0.024775     -0.048268
      8.73603      4.45656      4.29927         0.041780      0.018710     -0.016387
      9.95660     10.36693      2.88803         0.041751      0.018890     -0.016481
      4.17011      1.39487      1.85684        -0.041804     -0.018764      0.016579
      5.39068      7.30524      0.44560        -0.041892     -0.018747      0.016486
      7.12842      5.38265      7.11509         0.036778      0.016602     -0.081492
      8.34898     11.29302      5.70385         0.036829      0.016648     -0.081518
      5.77773      0.46878     -0.95898        -0.036872     -0.016554      0.081405
      6.99829      6.37914     -2.37022        -0.036771     -0.016415      0.081355
      6.17850      1.70132      5.96634         0.018485      0.032210     -0.012570
      7.39907      7.61169      4.55510         0.018479      0.032050     -0.012468
      6.72764      4.15010      0.18977        -0.018396     -0.031971      0.012738
      7.94821     10.06047     -1.22147        -0.018634     -0.032243      0.012443
      2.85959      3.81010     -0.53215         0.040375      0.008510     -0.071251
      4.08017      9.72047     -1.94340         0.040177      0.008599     -0.071279
     10.04654      2.04133      6.68827        -0.040280     -0.008685      0.071387
     11.26711      7.95170      5.27703        -0.040247     -0.008588      0.071267
      1.75618      0.19680     11.16054        -0.047258      0.028951      0.011991
      2.97675      6.10717      9.74929        -0.047275      0.028995      0.011960
     11.14996      5.65463     -5.00443         0.047131     -0.029244     -0.012091
     12.37053     11.56500     -6.41567         0.047168     -0.028996     -0.012004
      4.29869      3.12304      9.15080        -0.009281     -0.083908     -0.026909
      5.51926      9.03341      7.73955        -0.009394     -0.084045     -0.027075
      8.60745      2.72839     -2.99469         0.009297      0.083884      0.026982
      9.82802      8.63875     -4.40593         0.009469      0.083958      0.026962
      0.99261      3.47341      9.16452        -0.021083     -0.013663      0.021252
      2.21318      9.38378      7.75328        -0.021081     -0.013673      0.021324
     11.91353      2.37802     -3.00841         0.020996      0.013654     -0.021277
     13.13410      8.28838     -4.41966         0.020930      0.013579     -0.021225
 -----------------------------------------------------------------------------------
    total drift:                               -0.000727     -0.000889      0.000833


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -369.40258132 eV

  energy  without entropy=     -369.40258132  energy(sigma->0) =     -369.40258132
 


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


    POTLOK:  cpu time    0.0740: real time    0.0729


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


 stress matrix after NEB project (eV)
      0.21002     -1.18100     -0.25120
     -1.18100      0.54823      1.05007
     -0.25120      1.05007     -0.79607
  FORCES: max atom, RMS     0.139887    0.073067
  FORCE total and by dimension    0.669673    0.128677
  Stress total and by dimension    2.469694    1.180996
           RANDOM_SEED =        1208081000       1208081037

  MD-specific parameters
                MDALGO =   3
        LANGEVIN_GAMMA =    10.000   10.000   10.000
      LANGEVIN_GAMMA_L =     1.000
           RANDOM_SEED =         105432139         93485047

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -369.402581  see above
  kinetic energy EKIN   =         0.439993
  kin. lattice  EKIN_LAT=         0.017232  (temperature   40.66 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -368.945356 eV

  maximum distance moved by ions :      0.15E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :    40.658
 mean temperature <T/S>/<1/S>  :    40.658

    WAVPRE:  cpu time    0.0480: real time    0.0487
 FEWALD executed in parallel
    FEWALD:  cpu time    0.0030: real time    0.0024
    GENKIN:  cpu time    0.0010: real time    0.0009

 real space projection operators:
  total allocation   :      15081.11 KBytes
  max/ min on nodes  :       3771.59       3768.72

    ORTHCH:  cpu time    0.0880: real time    0.0880
     LOOP+:  cpu time   13.2630: real time   13.4159


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


    POTLOK:  cpu time    0.0640: real time    0.0637
    SETDIJ:  cpu time    0.0060: real time    0.0055
     EDDAV:  cpu time    0.9409: real time    0.9433
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0470: real time    0.0471
    MIXING:  cpu time    0.0020: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    1.0618: real time    1.0652

 eigenvalue-minimisations  :   510
 total energy-change (2. order) : 0.9136324E-02  (-0.8132340E-01)
 number of electron     352.0000007 magnetization 
 augmentation part      -42.0556420 magnetization 

 Broyden mixing:
  rms(total) = 0.27648E-01    rms(broyden)= 0.27638E-01
  rms(prec ) = 0.35874E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.05793973
  Ewald energy   TEWEN  =    -11221.14375715
  -Hartree energ DENC   =     -3496.48511547
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.00050987
  PAW double counting   =      5790.98302027    -5405.97755768
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1253.72928351
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.39339367 eV

  energy without entropy =     -369.39339367  energy(sigma->0) =     -369.39339367


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




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


    POTLOK:  cpu time    0.0630: real time    0.0634
    SETDIJ:  cpu time    0.0060: real time    0.0054
    EDDIAG:  cpu time    0.1450: real time    0.1459
  RMM-DIIS:  cpu time    0.5529: real time    0.5543
    ORTHCH:  cpu time    0.0130: real time    0.0131
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0460: real time    0.0468
    MIXING:  cpu time    0.0020: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.8339: real time    0.8411

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.4249187E-02  (-0.7048996E-02)
 number of electron     352.0000007 magnetization 
 augmentation part      -42.0493509 magnetization 

 Broyden mixing:
  rms(total) = 0.14641E-01    rms(broyden)= 0.14638E-01
  rms(prec ) = 0.20108E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6414
  3.2671  2.4321  2.0573  1.6233  1.1366  1.1366  1.1028  1.0515  0.9657

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.05793973
  Ewald energy   TEWEN  =    -11221.14375715
  -Hartree energ DENC   =     -3499.05446762
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.12633885
  PAW double counting   =      5793.59477822    -5408.62492790
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1251.25439725
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.39764286 eV

  energy without entropy =     -369.39764286  energy(sigma->0) =     -369.39764286


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




----------------------------------------- Iteration    2(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0630: real time    0.0633
    SETDIJ:  cpu time    0.0060: real time    0.0054
    EDDIAG:  cpu time    0.1400: real time    0.1413
  RMM-DIIS:  cpu time    0.5839: real time    0.5841
    ORTHCH:  cpu time    0.0130: real time    0.0132
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0470: real time    0.0470
    MIXING:  cpu time    0.0040: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    0.8589: real time    0.8671

 eigenvalue-minimisations  :   458
 total energy-change (2. order) : 0.6339872E-03  (-0.3382268E-03)
 number of electron     352.0000007 magnetization 
 augmentation part      -42.0466589 magnetization 

 Broyden mixing:
  rms(total) = 0.95894E-02    rms(broyden)= 0.95889E-02
  rms(prec ) = 0.13392E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7027
  3.2669  2.4388  2.0314  2.0314  1.6065  1.1364  1.1364  1.0751  1.0751  1.2291

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.05793973
  Ewald energy   TEWEN  =    -11221.14375715
  -Hartree energ DENC   =     -3499.47417761
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.13694334
  PAW double counting   =      5792.27282094    -5407.28575200
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1250.86187640
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.39700887 eV

  energy without entropy =     -369.39700887  energy(sigma->0) =     -369.39700887


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




----------------------------------------- Iteration    2(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0630: real time    0.0632
    SETDIJ:  cpu time    0.0050: real time    0.0054
    EDDIAG:  cpu time    0.1420: real time    0.1415
  RMM-DIIS:  cpu time    0.5519: real time    0.5519
    ORTHCH:  cpu time    0.0130: real time    0.0131
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0480: real time    0.0472
    MIXING:  cpu time    0.0030: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    0.8279: real time    0.8355

 eigenvalue-minimisations  :   444
 total energy-change (2. order) : 0.4413296E-03  (-0.2287773E-03)
 number of electron     352.0000007 magnetization 
 augmentation part      -42.0458225 magnetization 

 Broyden mixing:
  rms(total) = 0.24704E-02    rms(broyden)= 0.24701E-02
  rms(prec ) = 0.34701E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6325
  3.2667  2.4423  2.0541  1.8787  1.6775  1.1413  1.1413  1.1497  1.1497  1.0281
  1.0281

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.05793973
  Ewald energy   TEWEN  =    -11221.14375715
  -Hartree energ DENC   =     -3499.40652058
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.13024383
  PAW double counting   =      5789.81771289    -5404.79763868
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1250.95539785
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.39656754 eV

  energy without entropy =     -369.39656754  energy(sigma->0) =     -369.39656754


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




----------------------------------------- Iteration    2(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0640: real time    0.0632
    SETDIJ:  cpu time    0.0050: real time    0.0054
    EDDIAG:  cpu time    0.1410: real time    0.1413
  RMM-DIIS:  cpu time    0.3519: real time    0.3514
    ORTHCH:  cpu time    0.0130: real time    0.0131
       DOS:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.5759: real time    0.5843

 eigenvalue-minimisations  :   268
 total energy-change (2. order) : 0.1931096E-04  (-0.1059510E-04)
 number of electron     352.0000007 magnetization 
 augmentation part      -42.0458225 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.05793973
  Ewald energy   TEWEN  =    -11221.14375715
  -Hartree energ DENC   =     -3499.54544146
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.14033062
  PAW double counting   =      5790.02434090    -5405.00582344
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1250.82498771
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.39654823 eV

  energy without entropy =     -369.39654823  energy(sigma->0) =     -369.39654823


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




 average (electrostatic) potential at core
  the test charge radii are     0.9748  0.9587  0.9698
  (the norm of the test charge is              1.0000)
       1 -27.4099       2 -27.4153       3 -27.4248       4 -27.4138       5 -27.3324
       6 -27.3207       7 -27.3212       8 -27.3429       9 -27.3619      10 -27.3544
      11 -27.3447      12 -27.3532      13 -27.4163      14 -27.4271      15 -27.4202
      16 -27.4289      17 -27.8974      18 -27.9061      19 -27.9074      20 -27.9040
      21 -27.6422      22 -27.6549      23 -27.6360      24 -27.6408      25 -27.4229
      26 -27.4461      27 -27.4263      28 -27.4174      29 -88.1427      30 -88.1399
      31 -88.1521      32 -88.1519      33 -88.3461      34 -88.3474      35 -88.3618
      36 -88.3691      37 -87.9818      38 -87.9912      39 -87.9841      40 -87.9818
      41 -88.6329      42 -88.6402      43 -88.6224      44 -88.6403      45 -88.5761
      46 -88.5728      47 -88.5971      48 -88.5905      49 -88.5131      50 -88.5205
      51 -88.5119      52 -88.5308      53 -89.7478      54 -89.7410      55 -89.7767
      56 -89.7636      57 -88.8709      58 -88.8729      59 -88.8870      60 -88.8942
      61 -88.7061      62 -88.7200      63 -88.7102      64 -88.7146      65 -88.8403
      66 -88.8475      67 -88.8699      68 -88.8481      69 -88.4337      70 -88.4347
      71 -88.4245      72 -88.4560      73 -88.3511      74 -88.3481      75 -88.3407
      76 -88.3568      77 -88.4199      78 -88.4209      79 -88.4370      80 -88.4244
      81 -88.4592      82 -88.4840      83 -88.4634      84 -88.4467
 
 
 
 E-fermi :   1.9408     XC(G=0):  -8.1230     alpha+bet : -8.9863


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.6305      2.00000
      2     -13.5860      2.00000
      3     -13.5758      2.00000
      4     -13.5605      2.00000
      5     -12.9745      2.00000
      6     -12.9657      2.00000
      7     -12.9365      2.00000
      8     -12.9344      2.00000
      9     -12.9299      2.00000
     10     -12.9137      2.00000
     11     -12.9084      2.00000
     12     -12.8717      2.00000
     13     -10.8586      2.00000
     14     -10.8368      2.00000
     15     -10.8321      2.00000
     16     -10.8061      2.00000
     17     -10.5253      2.00000
     18     -10.4883      2.00000
     19     -10.4483      2.00000
     20     -10.4381      2.00000
     21     -10.4313      2.00000
     22     -10.3901      2.00000
     23     -10.3085      2.00000
     24     -10.2760      2.00000
     25     -10.2683      2.00000
     26     -10.2369      2.00000
     27     -10.2328      2.00000
     28     -10.2205      2.00000
     29     -10.2143      2.00000
     30     -10.1833      2.00000
     31     -10.0776      2.00000
     32     -10.0736      2.00000
     33     -10.0395      2.00000
     34     -10.0287      2.00000
     35     -10.0180      2.00000
     36     -10.0136      2.00000
     37      -9.9791      2.00000
     38      -9.9678      2.00000
     39      -9.9637      2.00000
     40      -9.9393      2.00000
     41      -9.9282      2.00000
     42      -9.9205      2.00000
     43      -9.8716      2.00000
     44      -9.8460      2.00000
     45      -6.7713      2.00000
     46      -6.7621      2.00000
     47      -6.7364      2.00000
     48      -6.5591      2.00000
     49      -6.1744      2.00000
     50      -5.8084      2.00000
     51      -5.7150      2.00000
     52      -5.7023      2.00000
     53      -5.6962      2.00000
     54      -5.6845      2.00000
     55      -5.6148      2.00000
     56      -5.5290      2.00000
     57      -3.8923      2.00000
     58      -3.8412      2.00000
     59      -3.8260      2.00000
     60      -3.7067      2.00000
     61      -3.4380      2.00000
     62      -3.2681      2.00000
     63      -3.2448      2.00000
     64      -3.1969      2.00000
     65      -3.1920      2.00000
     66      -3.0930      2.00000
     67      -3.0629      2.00000
     68      -3.0104      2.00000
     69      -2.9781      2.00000
     70      -2.8844      2.00000
     71      -2.8689      2.00000
     72      -2.7812      2.00000
     73      -2.7744      2.00000
     74      -2.7642      2.00000
     75      -2.6793      2.00000
     76      -2.6751      2.00000
     77      -2.6607      2.00000
     78      -2.5905      2.00000
     79      -2.5618      2.00000
     80      -2.5210      2.00000
     81      -2.4741      2.00000
     82      -2.4340      2.00000
     83      -2.4204      2.00000
     84      -2.3818      2.00000
     85      -2.3647      2.00000
     86      -2.3068      2.00000
     87      -2.2701      2.00000
     88      -2.2186      2.00000
     89      -2.2108      2.00000
     90      -2.0795      2.00000
     91      -2.0317      2.00000
     92      -2.0286      2.00000
     93      -1.1171      2.00000
     94      -1.0451      2.00000
     95      -0.8604      2.00000
     96      -0.8329      2.00000
     97      -0.7610      2.00000
     98      -0.7303      2.00000
     99      -0.7171      2.00000
    100      -0.6551      2.00000
    101      -0.6507      2.00000
    102      -0.6462      2.00000
    103      -0.5883      2.00000
    104      -0.4833      2.00000
    105      -0.4649      2.00000
    106      -0.4390      2.00000
    107      -0.4023      2.00000
    108      -0.3580      2.00000
    109      -0.3170      2.00000
    110      -0.3020      2.00000
    111      -0.2896      2.00000
    112      -0.1688      2.00000
    113      -0.1630      2.00000
    114      -0.1578      2.00000
    115      -0.1197      2.00000
    116      -0.0718      2.00000
    117      -0.0669      2.00000
    118      -0.0405      2.00000
    119      -0.0281      2.00000
    120      -0.0194      2.00000
    121       0.0538      2.00000
    122       0.0551      2.00000
    123       0.1523      2.00000
    124       0.1908      2.00000
    125       0.1958      2.00000
    126       0.1986      2.00000
    127       0.2654      2.00000
    128       0.2818      2.00000
    129       0.2842      2.00000
    130       0.3191      2.00000
    131       0.3338      2.00000
    132       0.3847      2.00000
    133       0.3908      2.00000
    134       0.4172      2.00000
    135       0.4602      2.00000
    136       0.4902      2.00000
    137       0.5031      2.00000
    138       0.5266      2.00000
    139       0.5294      2.00000
    140       0.5822      2.00000
    141       0.5901      2.00000
    142       0.6048      2.00000
    143       0.6550      2.00000
    144       0.6695      2.00000
    145       0.7031      2.00000
    146       0.7374      2.00000
    147       0.7670      2.00000
    148       0.7843      2.00000
    149       0.7951      2.00000
    150       0.8264      2.00000
    151       0.8815      2.00000
    152       0.8993      2.00000
    153       0.9505      2.00000
    154       0.9945      2.00000
    155       1.0146      2.00000
    156       1.0280      2.00000
    157       1.0333      2.00000
    158       1.0797      2.00000
    159       1.0864      2.00000
    160       1.0919      2.00000
    161       1.1159      2.00000
    162       1.1854      2.00000
    163       1.1975      2.00000
    164       1.2207      2.00000
    165       1.2794      2.00000
    166       1.3003      2.00000
    167       1.3294      2.00000
    168       1.3405      2.00000
    169       1.3778      2.00000
    170       1.3980      2.00000
    171       1.4389      2.00000
    172       1.5376      2.00000
    173       1.5506      2.00000
    174       1.5655      2.00000
    175       1.6758      2.00000
    176       1.7000      2.00000
    177       4.2175      0.00000
    178       4.2369      0.00000
    179       4.3663      0.00000
    180       4.5594      0.00000
    181       4.5902      0.00000
    182       4.6008      0.00000
    183       4.6279      0.00000
    184       4.9013      0.00000
    185       4.9334      0.00000
    186       5.0050      0.00000
    187       5.0210      0.00000
    188       5.1862      0.00000
    189       5.2048      0.00000
    190       5.2089      0.00000
    191       5.3385      0.00000
    192       5.3422      0.00000
    193       5.3470      0.00000
    194       5.5868      0.00000
    195       5.5930      0.00000
    196       5.6223      0.00000
    197       5.6809      0.00000
    198       5.7910      0.00000
    199       5.8187      0.00000
    200       5.8336      0.00000
    201       5.9354      0.00000
    202       5.9406      0.00000
    203       5.9534      0.00000
    204       5.9784      0.00000
    205       5.9945      0.00000
    206       6.1182      0.00000
    207       6.1260      0.00000
    208       6.1880      0.00000
    209       6.2317      0.00000
    210       6.2584      0.00000
    211       6.4198      0.00000
    212       6.4285      0.00000
    213       6.4695      0.00000
    214       6.5130      0.00000
    215       6.5477      0.00000
    216       6.6236      0.00000
    217       6.6318      0.00000
    218       6.7979      0.00000
    219       6.8279      0.00000
    220       6.8695      0.00000
    221       6.9585      0.00000
    222       7.1370      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
  1.166  -0.036   0.002  -0.000   0.002
 -0.036  -0.055  -0.000   0.000  -0.000
  0.002  -0.000  -0.398  -0.000  -0.000
 -0.000   0.000  -0.000  -0.398  -0.000
  0.002  -0.000  -0.000  -0.000  -0.398
 total augmentation occupancy for first ion, spin component:           1
  0.567  -0.061  -0.029  -0.001  -0.031
 -0.061   0.007   0.004  -0.000   0.004
 -0.029   0.004   0.046   0.000  -0.003
 -0.001  -0.000   0.000   0.057  -0.015
 -0.031   0.004  -0.003  -0.015   0.071


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.070   0.126   0.000   0.196
  2        0.070   0.126   0.000   0.196
  3        0.070   0.127   0.000   0.196
  4        0.070   0.126   0.000   0.196
  5        0.082   0.149   0.000   0.231
  6        0.082   0.150   0.000   0.232
  7        0.083   0.150   0.000   0.232
  8        0.082   0.149   0.000   0.231
  9        0.077   0.135   0.000   0.212
 10        0.077   0.135   0.000   0.212
 11        0.077   0.135   0.000   0.212
 12        0.077   0.135   0.000   0.212
 13        0.074   0.129   0.000   0.202
 14        0.074   0.129   0.000   0.203
 15        0.074   0.129   0.000   0.202
 16        0.074   0.129   0.000   0.202
 17        0.069   0.115   0.000   0.183
 18        0.069   0.115   0.000   0.184
 19        0.069   0.115   0.000   0.183
 20        0.069   0.115   0.000   0.184
 21        0.079   0.134   0.000   0.213
 22        0.079   0.133   0.000   0.212
 23        0.079   0.135   0.000   0.214
 24        0.079   0.135   0.000   0.214
 25        0.076   0.130   0.000   0.206
 26        0.076   0.130   0.000   0.206
 27        0.076   0.131   0.000   0.207
 28        0.076   0.131   0.000   0.208
 29        0.979   1.371   0.000   2.349
 30        0.979   1.370   0.000   2.349
 31        0.978   1.372   0.000   2.351
 32        0.979   1.370   0.000   2.348
 33        0.978   1.369   0.000   2.347
 34        0.978   1.370   0.000   2.348
 35        0.978   1.368   0.000   2.346
 36        0.979   1.366   0.000   2.344
 37        0.971   1.366   0.000   2.337
 38        0.971   1.365   0.000   2.336
 39        0.971   1.368   0.000   2.338
 40        0.971   1.366   0.000   2.337
 41        1.343   2.411   0.000   3.753
 42        1.343   2.412   0.000   3.755
 43        1.343   2.409   0.000   3.752
 44        1.343   2.412   0.000   3.754
 45        1.336   2.435   0.000   3.772
 46        1.336   2.434   0.000   3.771
 47        1.336   2.439   0.000   3.775
 48        1.336   2.436   0.000   3.772
 49        1.348   2.416   0.000   3.765
 50        1.348   2.416   0.000   3.765
 51        1.349   2.413   0.000   3.762
 52        1.349   2.418   0.000   3.766
 53        1.366   2.338   0.000   3.704
 54        1.365   2.338   0.000   3.704
 55        1.365   2.340   0.000   3.706
 56        1.366   2.337   0.000   3.703
 57        1.340   2.415   0.000   3.755
 58        1.340   2.415   0.000   3.755
 59        1.340   2.416   0.000   3.756
 60        1.340   2.415   0.000   3.755
 61        1.339   2.421   0.000   3.760
 62        1.339   2.424   0.000   3.763
 63        1.339   2.419   0.000   3.758
 64        1.339   2.418   0.000   3.757
 65        1.339   2.425   0.000   3.764
 66        1.339   2.426   0.000   3.764
 67        1.339   2.425   0.000   3.764
 68        1.339   2.423   0.000   3.762
 69        1.333   2.431   0.000   3.764
 70        1.333   2.431   0.000   3.764
 71        1.333   2.430   0.000   3.764
 72        1.333   2.433   0.000   3.766
 73        1.336   2.439   0.000   3.776
 74        1.336   2.440   0.000   3.776
 75        1.336   2.440   0.000   3.776
 76        1.336   2.442   0.000   3.778
 77        1.343   2.418   0.000   3.761
 78        1.343   2.418   0.000   3.761
 79        1.343   2.423   0.000   3.765
 80        1.343   2.419   0.000   3.762
 81        1.338   2.420   0.000   3.758
 82        1.338   2.421   0.000   3.759
 83        1.338   2.418   0.000   3.756
 84        1.338   2.416   0.000   3.755
------------------------------------------------
tot       72.859 126.386   0.000 199.245
 
    CHARGE:  cpu time    0.0450: real time    0.0449
    FORLOC:  cpu time    0.0350: real time    0.0349
    FORNL :  cpu time    0.2960: real time    0.2965
    STRESS:  cpu time    0.8469: real time    0.8467
    FORCOR:  cpu time    0.0960: real time    0.0969
    FORHAR:  cpu time    0.0480: real time    0.0477
    MIXING:  cpu time    0.0030: real time    0.0035
    OFIELD:  cpu time    0.0000: real time    0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   285.05794   285.05794   285.05794
  Ewald   -4107.39861 -3681.70539 -3432.11909    35.72085   -36.11298    37.22467
  Hartree  1060.38810  1212.01582  1227.16864    62.18568   -62.88558    37.32472
  E(xc)   -1200.57025 -1199.68547 -1199.12063    -0.12254     0.03289     0.32643
  Local   -3368.42102 -3910.50396 -4141.00236  -108.38666   114.17938   -74.96334
  n-local  3883.19043  3905.87652  3918.66185    -0.12502    -1.50451    -3.83567
  augment  -883.30632  -881.10100  -878.40935    -0.88142     1.30521    -0.12363
  Kinetic  4330.88388  4270.25899  4218.08619    10.80755   -13.89033     4.02266
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.17584     0.21345    -1.67681    -0.80156     1.12408    -0.02416
  in kB      -0.16056     0.19491    -1.53115    -0.73193     1.02643    -0.02206
  external pressure =       -0.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.27 kB
  total pressure  =     -0.23 kB
  Total+kin.     0.049       0.438      -1.172      -0.728       0.971      -0.039

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1754.60
      direct lattice vectors                 reciprocal lattice vectors
    11.802451263  0.032223563 -5.076206477     0.085038267 -0.017415749  0.000610456
     2.441054867 11.820355003 -2.822053383     0.000062872  0.084750187  0.000684171
    -0.111682787 -0.102016218 12.647305713     0.034145551  0.011920611  0.079465903

  length of vectors
    12.847831193 12.395302600 12.648210235     0.086805459  0.084752972  0.087308931


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.561E+01 -.468E+01 0.967E+00   0.520E+01 0.430E+01 -.957E+00   0.400E+00 0.374E+00 0.142E-01   0.781E-04 0.218E-03 -.143E-03
   -.565E+01 -.464E+01 0.106E+01   0.523E+01 0.426E+01 -.103E+01   0.407E+00 0.380E+00 -.788E-02   0.233E-03 0.211E-03 -.220E-03
   0.574E+01 0.470E+01 -.111E+01   -.532E+01 -.432E+01 0.109E+01   -.418E+00 -.367E+00 0.111E-01   0.729E-03 0.252E-03 -.165E-04
   0.552E+01 0.464E+01 -.104E+01   -.511E+01 -.426E+01 0.102E+01   -.384E+00 -.370E+00 -.813E-02   0.118E-03 -.189E-03 -.586E-04
   -.469E+01 0.126E+01 0.882E+00   0.448E+01 -.141E+01 -.113E+01   0.209E+00 0.168E+00 0.268E+00   0.442E-03 -.248E-03 0.546E-03
   -.478E+01 0.137E+01 0.741E+00   0.457E+01 -.150E+01 -.999E+00   0.226E+00 0.137E+00 0.293E+00   0.854E-04 -.964E-04 0.285E-03
   0.489E+01 -.149E+01 -.767E+00   -.466E+01 0.162E+01 0.100E+01   -.243E+00 -.117E+00 -.287E+00   0.435E-03 -.371E-03 0.203E-03
   0.468E+01 -.140E+01 -.912E+00   -.448E+01 0.153E+01 0.116E+01   -.205E+00 -.136E+00 -.261E+00   0.538E-03 -.229E-04 -.428E-03
   -.378E+01 -.356E+01 -.443E+01   0.375E+01 0.342E+01 0.450E+01   0.287E-01 0.144E+00 -.130E-01   0.124E-03 -.772E-03 0.147E-03
   -.381E+01 -.352E+01 -.461E+01   0.378E+01 0.337E+01 0.464E+01   0.283E-01 0.157E+00 0.255E-01   0.252E-03 0.514E-03 0.610E-03
   0.381E+01 0.347E+01 0.434E+01   -.377E+01 -.332E+01 -.441E+01   -.311E-01 -.140E+00 0.378E-01   -.566E-03 0.117E-03 -.425E-03
   0.374E+01 0.343E+01 0.440E+01   -.370E+01 -.329E+01 -.448E+01   -.196E-01 -.135E+00 0.304E-01   -.106E-02 -.559E-05 -.144E-03
   0.537E+01 -.785E-01 -.552E+00   -.499E+01 0.161E+00 0.493E+00   -.385E+00 -.646E-01 0.111E+00   -.698E-03 -.836E-04 -.170E-03
   0.527E+01 -.469E-01 -.538E+00   -.489E+01 0.121E+00 0.477E+00   -.369E+00 -.761E-01 0.116E+00   -.714E-03 0.538E-03 0.909E-04
   -.535E+01 0.852E-01 0.505E+00   0.497E+01 -.169E+00 -.453E+00   0.387E+00 0.699E-01 -.111E+00   0.437E-05 -.342E-03 -.300E-04
   -.551E+01 0.336E+00 0.499E+00   0.512E+01 -.420E+00 -.453E+00   0.415E+00 0.317E-01 -.997E-01   -.150E-03 0.528E-03 0.190E-03
   -.250E+01 0.277E+01 -.133E+01   0.267E+01 -.259E+01 0.146E+01   -.147E+00 -.216E+00 -.101E+00   0.129E-03 -.239E-03 -.149E-03
   -.236E+01 0.272E+01 -.140E+01   0.253E+01 -.254E+01 0.151E+01   -.168E+00 -.212E+00 -.891E-01   0.813E-03 0.797E-04 -.490E-04
   0.260E+01 -.279E+01 0.109E+01   -.276E+01 0.261E+01 -.125E+01   0.126E+00 0.220E+00 0.146E+00   0.348E-04 -.425E-03 0.339E-04
   0.245E+01 -.277E+01 0.136E+01   -.262E+01 0.260E+01 -.149E+01   0.152E+00 0.215E+00 0.102E+00   -.236E-03 0.113E-04 0.730E-04
   -.955E+00 -.499E+01 0.331E+01   0.453E+00 0.481E+01 -.317E+01   0.532E+00 0.246E+00 -.103E+00   0.158E-03 -.367E-04 -.470E-03
   -.968E+00 -.499E+01 0.323E+01   0.468E+00 0.481E+01 -.309E+01   0.520E+00 0.244E+00 -.805E-01   -.147E-03 0.151E-03 -.362E-03
   0.114E+01 0.499E+01 -.347E+01   -.617E+00 -.481E+01 0.332E+01   -.560E+00 -.239E+00 0.151E+00   0.374E-03 -.623E-03 -.178E-04
   0.104E+01 0.513E+01 -.356E+01   -.540E+00 -.497E+01 0.341E+01   -.549E+00 -.234E+00 0.149E+00   0.540E-03 0.310E-04 -.375E-04
   -.287E+01 -.891E+00 0.457E+01   0.292E+01 0.907E+00 -.406E+01   -.542E-01 0.386E-01 -.509E+00   -.220E-04 0.206E-03 -.898E-04
   -.291E+01 -.980E+00 0.455E+01   0.295E+01 0.100E+01 -.406E+01   -.409E-01 0.548E-01 -.504E+00   0.153E-04 -.238E-03 -.133E-03
   0.288E+01 0.995E+00 -.468E+01   -.293E+01 -.100E+01 0.417E+01   0.443E-01 -.542E-01 0.535E+00   -.350E-03 0.194E-03 0.441E-03
   0.295E+01 0.981E+00 -.464E+01   -.300E+01 -.990E+00 0.414E+01   0.368E-01 -.581E-01 0.520E+00   -.344E-03 0.341E-03 -.510E-04
   0.274E+02 -.100E+02 -.492E+01   -.299E+02 0.119E+02 0.507E+01   0.256E+01 -.197E+01 -.744E-01   -.349E-02 -.118E-02 -.210E-03
   0.272E+02 -.959E+01 -.539E+01   -.297E+02 0.115E+02 0.553E+01   0.261E+01 -.194E+01 -.206E-01   -.500E-02 -.435E-03 -.534E-02
   -.272E+02 0.957E+01 0.430E+01   0.298E+02 -.115E+02 -.449E+01   -.256E+01 0.209E+01 0.256E+00   0.467E-03 -.323E-02 -.634E-02
   -.276E+02 0.105E+02 0.509E+01   0.301E+02 -.124E+02 -.527E+01   -.253E+01 0.184E+01 0.177E+00   -.483E-03 0.718E-02 0.206E-02
   -.118E+02 -.942E+01 -.127E+02   0.129E+02 0.955E+01 0.139E+02   -.113E+01 -.200E+00 -.991E+00   0.285E-02 -.401E-03 -.130E-02
   -.122E+02 -.949E+01 -.126E+02   0.133E+02 0.964E+01 0.137E+02   -.107E+01 -.183E+00 -.108E+01   0.186E-02 -.241E-02 0.820E-03
   0.124E+02 0.996E+01 0.136E+02   -.136E+02 -.101E+02 -.147E+02   0.111E+01 0.991E-01 0.826E+00   0.434E-02 0.566E-02 0.944E-02
   0.120E+02 0.906E+01 0.132E+02   -.130E+02 -.922E+01 -.144E+02   0.111E+01 0.269E+00 0.905E+00   -.360E-04 -.242E-02 0.708E-02
   0.152E+02 0.769E+00 -.105E+02   -.151E+02 -.622E+00 0.992E+01   -.673E-01 -.210E+00 0.670E+00   -.969E-02 0.316E-02 0.243E-02
   0.152E+02 0.556E+00 -.104E+02   -.151E+02 -.397E+00 0.986E+01   0.128E-01 -.192E+00 0.663E+00   -.127E-01 -.831E-03 0.210E-02
   -.166E+02 -.721E+00 0.105E+02   0.164E+02 0.584E+00 -.100E+02   0.248E+00 0.195E+00 -.679E+00   -.303E-02 -.202E-02 0.249E-02
   -.158E+02 -.101E+01 0.981E+01   0.157E+02 0.823E+00 -.922E+01   0.168E+00 0.224E+00 -.492E+00   0.335E-02 -.307E-02 -.855E-02
   0.720E+02 0.480E+02 0.640E+02   -.732E+02 -.504E+02 -.651E+02   0.120E+01 0.250E+01 0.107E+01   -.568E-02 -.414E-02 0.231E-02
   0.721E+02 0.483E+02 0.641E+02   -.733E+02 -.507E+02 -.652E+02   0.116E+01 0.244E+01 0.106E+01   -.308E-02 0.171E-02 -.591E-03
   -.718E+02 -.475E+02 -.636E+02   0.730E+02 0.499E+02 0.647E+02   -.127E+01 -.257E+01 -.112E+01   0.327E-02 0.721E-02 -.457E-02
   -.721E+02 -.479E+02 -.636E+02   0.733E+02 0.503E+02 0.647E+02   -.120E+01 -.250E+01 -.110E+01   0.249E-02 0.497E-02 0.564E-02
   0.420E+02 0.520E+01 -.748E+02   -.427E+02 -.517E+01 0.780E+02   0.711E+00 -.592E-01 -.324E+01   -.351E-02 -.770E-03 0.431E-02
   0.417E+02 0.531E+01 -.748E+02   -.423E+02 -.526E+01 0.780E+02   0.707E+00 -.984E-01 -.328E+01   -.531E-02 0.947E-03 0.623E-02
   -.423E+02 -.545E+01 0.760E+02   0.430E+02 0.543E+01 -.792E+02   -.724E+00 0.880E-01 0.310E+01   0.130E-02 0.142E-03 0.670E-02
   -.420E+02 -.534E+01 0.754E+02   0.427E+02 0.530E+01 -.785E+02   -.707E+00 0.699E-01 0.321E+01   -.527E-03 0.450E-02 -.747E-03
   0.476E+02 -.978E+02 0.269E+02   -.484E+02 0.997E+02 -.285E+02   0.799E+00 -.188E+01 0.156E+01   -.929E-02 0.502E-02 -.220E-02
   0.476E+02 -.980E+02 0.270E+02   -.484E+02 0.999E+02 -.286E+02   0.813E+00 -.187E+01 0.154E+01   -.102E-01 0.664E-02 0.239E-02
   -.477E+02 0.968E+02 -.264E+02   0.485E+02 -.987E+02 0.280E+02   -.795E+00 0.198E+01 -.165E+01   -.124E-02 -.155E-01 0.106E-01
   -.481E+02 0.987E+02 -.273E+02   0.489E+02 -.101E+03 0.288E+02   -.783E+00 0.178E+01 -.155E+01   0.124E-02 0.439E-02 -.856E-03
   -.486E+01 0.596E+02 0.530E+02   0.491E+01 -.639E+02 -.565E+02   -.887E-01 0.430E+01 0.361E+01   0.133E-02 -.375E-02 0.280E-02
   -.413E+01 0.599E+02 0.531E+02   0.415E+01 -.642E+02 -.566E+02   -.129E+00 0.426E+01 0.361E+01   0.851E-02 0.957E-03 0.433E-03
   0.459E+01 -.601E+02 -.531E+02   -.463E+01 0.645E+02 0.567E+02   0.119E+00 -.427E+01 -.358E+01   -.187E-02 -.148E-02 -.429E-02
   0.567E+01 -.598E+02 -.526E+02   -.572E+01 0.641E+02 0.562E+02   0.603E-01 -.431E+01 -.362E+01   0.616E-02 0.432E-02 0.346E-02
   -.918E+02 0.459E+02 0.324E+02   0.939E+02 -.475E+02 -.337E+02   -.207E+01 0.160E+01 0.135E+01   0.465E-02 -.160E-02 0.980E-03
   -.921E+02 0.460E+02 0.323E+02   0.942E+02 -.476E+02 -.337E+02   -.206E+01 0.160E+01 0.136E+01   0.303E-02 0.108E-02 -.957E-03
   0.924E+02 -.461E+02 -.321E+02   -.945E+02 0.477E+02 0.335E+02   0.205E+01 -.160E+01 -.135E+01   0.405E-02 0.204E-02 0.243E-02
   0.915E+02 -.456E+02 -.321E+02   -.936E+02 0.472E+02 0.335E+02   0.211E+01 -.165E+01 -.139E+01   -.791E-02 0.590E-02 0.270E-02
   0.502E+01 0.563E+01 -.101E+03   -.475E+01 -.597E+01 0.105E+03   -.248E+00 0.362E+00 -.331E+01   0.375E-02 -.179E-02 0.624E-02
   0.513E+01 0.570E+01 -.102E+03   -.485E+01 -.603E+01 0.106E+03   -.253E+00 0.348E+00 -.320E+01   0.355E-02 0.271E-02 -.522E-02
   -.488E+01 -.521E+01 0.101E+03   0.460E+01 0.554E+01 -.104E+03   0.253E+00 -.377E+00 0.343E+01   0.310E-02 0.595E-02 -.918E-02
   -.502E+01 -.543E+01 0.100E+03   0.473E+01 0.576E+01 -.103E+03   0.238E+00 -.370E+00 0.347E+01   0.206E-02 0.292E-02 -.175E-01
   -.752E+01 -.917E+02 0.101E+02   0.686E+01 0.945E+02 -.107E+02   0.676E+00 -.282E+01 0.633E+00   0.436E-02 0.713E-03 0.681E-03
   -.744E+01 -.919E+02 0.101E+02   0.676E+01 0.947E+02 -.107E+02   0.684E+00 -.281E+01 0.620E+00   0.652E-02 -.566E-03 0.368E-02
   0.757E+01 0.915E+02 -.970E+01   -.691E+01 -.943E+02 0.103E+02   -.682E+00 0.282E+01 -.643E+00   0.300E-03 -.690E-02 0.368E-02
   0.788E+01 0.913E+02 -.952E+01   -.721E+01 -.942E+02 0.102E+02   -.681E+00 0.289E+01 -.648E+00   0.254E-02 -.485E-02 0.496E-02
   0.212E+02 0.756E+00 -.927E+02   -.218E+02 -.107E+01 0.958E+02   0.671E+00 0.335E+00 -.316E+01   -.536E-02 -.124E-02 0.530E-02
   0.211E+02 0.430E+00 -.926E+02   -.217E+02 -.746E+00 0.957E+02   0.633E+00 0.343E+00 -.318E+01   -.516E-02 -.336E-02 0.581E-02
   -.215E+02 -.706E+00 0.929E+02   0.221E+02 0.103E+01 -.960E+02   -.610E+00 -.334E+00 0.315E+01   -.416E-02 0.538E-03 0.302E-02
   -.213E+02 -.104E+01 0.934E+02   0.219E+02 0.135E+01 -.965E+02   -.636E+00 -.292E+00 0.303E+01   0.338E-02 -.487E-02 -.964E-03
   0.789E+01 -.930E+02 0.485E+01   -.725E+01 0.959E+02 -.531E+01   -.686E+00 -.284E+01 0.476E+00   -.402E-02 0.616E-02 -.672E-04
   0.788E+01 -.933E+02 0.496E+01   -.725E+01 0.961E+02 -.541E+01   -.665E+00 -.280E+01 0.466E+00   -.575E-02 0.653E-02 0.294E-03
   -.816E+01 0.933E+02 -.561E+01   0.754E+01 -.962E+02 0.606E+01   0.655E+00 0.280E+01 -.476E+00   0.670E-03 -.218E-02 -.252E-02
   -.809E+01 0.940E+02 -.496E+01   0.747E+01 -.968E+02 0.542E+01   0.664E+00 0.274E+01 -.479E+00   -.402E-03 0.505E-02 0.269E-02
   -.798E+02 0.572E+02 0.431E+02   0.812E+02 -.583E+02 -.441E+02   -.152E+01 0.109E+01 0.109E+01   0.830E-02 -.579E-02 -.680E-02
   -.796E+02 0.568E+02 0.430E+02   0.810E+02 -.579E+02 -.441E+02   -.158E+01 0.110E+01 0.107E+01   0.107E-01 -.781E-02 -.286E-02
   0.805E+02 -.578E+02 -.439E+02   -.820E+02 0.589E+02 0.450E+02   0.143E+01 -.102E+01 -.971E+00   0.230E-02 -.293E-02 -.400E-02
   0.797E+02 -.573E+02 -.434E+02   -.811E+02 0.584E+02 0.445E+02   0.151E+01 -.106E+01 -.110E+01   -.478E-02 0.404E-02 0.573E-02
   0.916E+02 0.193E+02 0.436E+02   -.935E+02 -.192E+02 -.456E+02   0.191E+01 -.714E-01 0.202E+01   -.284E-02 0.341E-02 0.138E-02
   0.918E+02 0.191E+02 0.440E+02   -.938E+02 -.191E+02 -.460E+02   0.186E+01 -.856E-01 0.201E+01   -.268E-02 -.546E-03 0.447E-03
   -.914E+02 -.190E+02 -.435E+02   0.934E+02 0.189E+02 0.455E+02   -.196E+01 0.639E-01 -.204E+01   -.245E-04 -.240E-03 0.467E-02
   -.910E+02 -.189E+02 -.436E+02   0.930E+02 0.188E+02 0.456E+02   -.199E+01 0.917E-01 -.209E+01   0.302E-02 -.102E-02 0.303E-02
 -----------------------------------------------------------------------------------------------
   0.107E-01 -.454E-01 -.269E+00   0.142E-12 0.782E-13 -.639E-13   -.111E-02 0.247E-01 0.231E+00   -.140E-01 0.162E-01 0.435E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92723      5.45452      8.32350        -0.010685     -0.011297      0.024691
      6.15282     11.36000      6.92437        -0.016948     -0.007261      0.019386
      7.98678      0.38434     -2.17073        -0.001211      0.011262     -0.012374
      9.19989      6.29820     -3.57888         0.020845      0.012686     -0.028313
      5.09282      2.79323     -1.22238        -0.005709      0.017408      0.017109
      6.30989      8.71000     -2.63504         0.008771      0.004984      0.034173
      7.82035      3.03391      7.38747        -0.015600      0.007686     -0.051051
      9.03752      8.95277      5.96789        -0.002594     -0.009424     -0.015049
     10.29101      2.82822     -1.12103        -0.000361      0.001646      0.055910
     11.51682      8.73803     -2.54020        -0.004089      0.000460      0.060093
      2.61667      3.01446      7.27656         0.007567      0.005233     -0.032674
      3.83615      8.92137      5.87015         0.020797      0.012680     -0.042585
      0.51593      0.95011      9.13729        -0.000648      0.017528      0.051320
      1.73460      6.86295      7.72637         0.011417     -0.001006      0.055042
     12.38774      4.88984     -2.96847         0.008831     -0.013955     -0.059168
     13.60942     10.81416     -4.38660         0.023580     -0.051541     -0.053228
      8.38324      1.71838      4.75349         0.026395     -0.030640      0.030865
      9.60845      7.62990      3.34309         0.006941     -0.034747      0.029894
      4.52783      4.13239      1.39093        -0.038711      0.038208     -0.006673
      5.74599     10.03399     -0.00657        -0.014694      0.037098     -0.030373
      4.36214      1.65553      4.26440         0.030061      0.068046      0.039009
      5.58901      7.56230      2.84999         0.020544      0.067788      0.052586
      8.54653      4.18917      1.88845        -0.034190     -0.065277      0.000399
      9.77109     10.10997      0.47437        -0.048692     -0.069155     -0.001922
     10.97475      4.15409      5.70297        -0.003714      0.055015     -0.006728
     12.19265     10.05528      4.29402         0.001021      0.073983     -0.009576
      1.93667      1.69756      0.44904        -0.006168     -0.064236      0.025164
      3.16264      7.60659     -0.95769        -0.014082     -0.067207      0.020275
      3.61726      5.60554      4.48369         0.027043     -0.098138      0.074583
      4.83659     11.51328      3.07233         0.076140     -0.051964      0.113296
      9.28952      0.23487      1.67404         0.043994      0.169593      0.065419
     10.51172      6.14904      0.26690        -0.008300     -0.019071     -0.000940
      7.28762      5.64114      5.11543        -0.021631     -0.067356      0.179793
      8.50703     11.55323      3.70373        -0.005234     -0.032964      0.086738
      5.62588      0.20116      1.05002        -0.010348     -0.030640     -0.280898
      6.84369      6.10822     -0.36398         0.044019      0.104471     -0.253313
      2.73500      4.08950     10.09178         0.004369     -0.060653      0.073381
      3.95127      9.99827      8.68049         0.101745     -0.034543      0.101103
     10.17661      1.75247     -3.93002         0.093458      0.056188     -0.133310
     11.39591      7.66291     -5.34873         0.074642      0.032104      0.085454
      2.76771      4.26448      3.20411         0.037373      0.069993     -0.000950
      3.98964     10.17668      1.79173        -0.002944      0.036424     -0.015839
     10.14514      1.57972      2.95521        -0.090244     -0.120533     -0.050465
     11.36491      7.48560      1.54964        -0.037307     -0.060062     -0.020736
      3.18337      5.32408      6.44297         0.024118     -0.031902     -0.056118
      4.40629     11.23564      5.03404         0.033429     -0.050563     -0.082698
      9.72723      0.51680     -0.27715        -0.029417      0.063424     -0.050103
     10.94499      6.42956     -1.68983        -0.022683      0.036852      0.027224
      2.21317      1.60565      5.32472         0.000469      0.018608     -0.034089
      3.43457      7.51737      3.91417         0.013011      0.027137     -0.040510
     10.69265      4.23196      0.84329         0.001164      0.074731     -0.030560
     11.91655     10.14786     -0.57387         0.007372     -0.085089      0.022256
      5.61324      4.80530      4.03566        -0.042373     -0.022630      0.035234
      6.83882     10.71672      2.62164        -0.099892     -0.025058      0.044249
      7.29588      1.03479      2.12548         0.075681      0.053818     -0.012730
      8.51863      6.94853      0.71811         0.011407      0.011910     -0.061728
      8.73882      4.45089      4.30361         0.045021      0.007829     -0.039943
      9.95975     10.36393      2.89079         0.055644      0.005086     -0.030176
      4.17554      1.39187      1.85756        -0.066890     -0.000337      0.024406
      5.39049      7.30115      0.44628        -0.020633     -0.042955      0.005589
      7.13410      5.37410      7.12044         0.026440      0.022985     -0.108445
      8.35233     11.28809      5.70360         0.029964      0.017385     -0.026603
      5.77951      0.46466     -0.96141        -0.025352     -0.040665      0.190130
      6.99922      6.37474     -2.37542        -0.046564     -0.037560      0.226813
      6.18199      1.69743      5.96653         0.015755      0.029518     -0.011021
      7.40454      7.60504      4.55948         0.009348      0.049200     -0.031593
      6.72954      4.14404      0.19195        -0.019252     -0.030589      0.008722
      7.94865     10.05257     -1.21769        -0.009828      0.025627      0.003539
      2.86036      3.80665     -0.53286         0.049260      0.018281     -0.071788
      4.08068      9.71666     -1.94315         0.032053      0.023345     -0.090477
     10.04776      2.03418      6.69453        -0.022500     -0.011641      0.073684
     11.27082      7.94049      5.28274        -0.036669      0.008054     -0.015730
      1.75748      0.19716     11.16610        -0.055647     -0.012321      0.013585
      2.97759      6.10723      9.75608        -0.043047      0.021678      0.012058
     11.15396      5.64559     -5.00365         0.039852     -0.021233     -0.030964
     12.37417     11.55713     -6.41563         0.051994     -0.071081     -0.021732
      4.30170      3.11852      9.15308        -0.067087     -0.038321      0.016593
      5.52510      9.02806      7.74547        -0.113563     -0.024476      0.009069
      8.61323      2.71957     -2.99776        -0.010017      0.093301      0.067005
      9.83126      8.63328     -4.40604         0.055326      0.053501     -0.026397
      0.99598      3.47443      9.17081        -0.061860     -0.024119      0.003459
      2.21709      9.38327      7.75796        -0.102726     -0.031358     -0.005733
     11.91827      2.36742     -3.00618         0.022726      0.008290     -0.027571
     13.13905      8.27517     -4.41840        -0.003946      0.028045     -0.060608
 -----------------------------------------------------------------------------------
    total drift:                               -0.004458     -0.004480      0.005816


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -369.39654823 eV

  energy  without entropy=     -369.39654823  energy(sigma->0) =     -369.39654823
 
 d Force =-0.6827124E-02[-0.137E-01, 0.162E-04]  d Energy =-0.6033087E-02-0.794E-03
 d Force =-0.9394567E+00[-0.989E+00,-0.890E+00]  d Ewald  =-0.5004659E+01 0.407E+01


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


    POTLOK:  cpu time    0.0740: real time    0.0725


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


 stress matrix after NEB project (eV)
     -0.17584     -0.80156     -0.02416
     -0.80156      0.21345      1.12408
     -0.02416      1.12408     -1.67681
  FORCES: max atom, RMS     0.282753    0.096761
  FORCE total and by dimension    0.886829    0.280898
  Stress total and by dimension    2.588718    1.676814
           RANDOM_SEED =        2091758336       1444901422

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -369.396548  see above
  kinetic energy EKIN   =         0.438767
  kin. lattice  EKIN_LAT=         0.018223  (temperature   40.64 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -368.939558 eV

  maximum distance moved by ions :      0.15E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :    40.637
 mean temperature <T/S>/<1/S>  :    40.637

    WAVPRE:  cpu time    0.0840: real time    0.0854
 FEWALD executed in parallel
    FEWALD:  cpu time    0.0030: real time    0.0024
    GENKIN:  cpu time    0.0000: real time    0.0009

 real space projection operators:
  total allocation   :      15062.81 KBytes
  max/ min on nodes  :       3768.03       3763.67

    ORTHCH:  cpu time    0.0900: real time    0.0901
 Prediction of Wavefunctions ALPHA= 0.977 BETA= 0.000
     LOOP+:  cpu time    5.8321: real time    5.8841


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


    POTLOK:  cpu time    0.0640: real time    0.0641
    SETDIJ:  cpu time    0.0060: real time    0.0055
     EDDAV:  cpu time    0.9289: real time    0.9304
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0460: real time    0.0463
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    1.0498: real time    1.0523

 eigenvalue-minimisations  :   504
 total energy-change (2. order) : 0.1963520E-01  (-0.5806811E-02)
 number of electron     352.0000009 magnetization 
 augmentation part      -42.0557589 magnetization 

 Broyden mixing:
  rms(total) = 0.19065E-01    rms(broyden)= 0.19062E-01
  rms(prec ) = 0.25065E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       284.74774562
  Ewald energy   TEWEN  =    -11215.52151888
  -Hartree energ DENC   =     -3499.52874787
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       490.88351059
  PAW double counting   =      5788.37890383    -5403.33699574
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1255.90068017
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.37693235 eV

  energy without entropy =     -369.37693235  energy(sigma->0) =     -369.37693235


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




----------------------------------------- Iteration    3(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0630: real time    0.0630
    SETDIJ:  cpu time    0.0060: real time    0.0054
    EDDIAG:  cpu time    0.1410: real time    0.1416
  RMM-DIIS:  cpu time    0.5519: real time    0.5513
    ORTHCH:  cpu time    0.0130: real time    0.0129
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0470: real time    0.0472
    MIXING:  cpu time    0.0040: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    0.8279: real time    0.8355

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.5170517E-03  (-0.2560121E-02)
 number of electron     352.0000009 magnetization 
 augmentation part      -42.0492212 magnetization 

 Broyden mixing:
  rms(total) = 0.83539E-02    rms(broyden)= 0.83528E-02
  rms(prec ) = 0.11420E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6243
  3.2669  2.4317  2.0840  2.0840  2.0479  1.6229  1.1352  1.1352  1.1774  1.1000
  1.1000  0.9651  0.9651

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       284.74774562
  Ewald energy   TEWEN  =    -11215.52151888
  -Hartree energ DENC   =     -3502.22435282
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.02121258
  PAW double counting   =      5789.35547853    -5404.32507048
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1253.33179421
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.37744940 eV

  energy without entropy =     -369.37744940  energy(sigma->0) =     -369.37744940


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




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


    POTLOK:  cpu time    0.0630: real time    0.0634
    SETDIJ:  cpu time    0.0060: real time    0.0054
    EDDIAG:  cpu time    0.1450: real time    0.1460
  RMM-DIIS:  cpu time    0.5599: real time    0.5592
    ORTHCH:  cpu time    0.0130: real time    0.0129
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0470: real time    0.0467
    MIXING:  cpu time    0.0030: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    0.8389: real time    0.8485

 eigenvalue-minimisations  :   446
 total energy-change (2. order) : 0.2859690E-03  (-0.9151668E-04)
 number of electron     352.0000009 magnetization 
 augmentation part      -42.0468601 magnetization 

 Broyden mixing:
  rms(total) = 0.50923E-02    rms(broyden)= 0.50920E-02
  rms(prec ) = 0.69637E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6590
  3.2674  2.4574  2.2952  2.0219  1.8607  1.8607  1.6870  1.1314  1.1314  1.0301
  1.0602  1.0602  1.1811  1.1811

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       284.74774562
  Ewald energy   TEWEN  =    -11215.52151888
  -Hartree energ DENC   =     -3502.53263682
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.02878261
  PAW double counting   =      5789.11992683    -5404.08835356
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1253.03195950
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.37716343 eV

  energy without entropy =     -369.37716343  energy(sigma->0) =     -369.37716343


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




----------------------------------------- Iteration    3(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0630: real time    0.0632
    SETDIJ:  cpu time    0.0050: real time    0.0054
    EDDIAG:  cpu time    0.1420: real time    0.1413
  RMM-DIIS:  cpu time    0.5209: real time    0.5212
    ORTHCH:  cpu time    0.0130: real time    0.0129
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0470: real time    0.0469
    MIXING:  cpu time    0.0040: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time    0.7969: real time    0.8049

 eigenvalue-minimisations  :   416
 total energy-change (2. order) : 0.1013501E-03  (-0.7214709E-04)
 number of electron     352.0000009 magnetization 
 augmentation part      -42.0453606 magnetization 

 Broyden mixing:
  rms(total) = 0.17776E-02    rms(broyden)= 0.17775E-02
  rms(prec ) = 0.25612E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6410
  3.2708  2.4560  2.3015  2.2142  1.9852  1.9852  1.4814  1.0726  1.0726  1.1574
  1.1574  1.2496  1.1409  1.0350  1.0350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       284.74774562
  Ewald energy   TEWEN  =    -11215.52151888
  -Hartree energ DENC   =     -3502.65822625
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.02312605
  PAW double counting   =      5788.56831424    -5403.53023045
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1252.90712267
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.37706208 eV

  energy without entropy =     -369.37706208  energy(sigma->0) =     -369.37706208


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




----------------------------------------- Iteration    3(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0620: real time    0.0630
    SETDIJ:  cpu time    0.0060: real time    0.0054
    EDDIAG:  cpu time    0.1410: real time    0.1407
  RMM-DIIS:  cpu time    0.3499: real time    0.3502
    ORTHCH:  cpu time    0.0130: real time    0.0131
       DOS:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.5739: real time    0.5831

 eigenvalue-minimisations  :   268
 total energy-change (2. order) : 0.2063719E-04  (-0.5841664E-05)
 number of electron     352.0000009 magnetization 
 augmentation part      -42.0453606 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       284.74774562
  Ewald energy   TEWEN  =    -11215.52151888
  -Hartree energ DENC   =     -3502.73204741
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.02962105
  PAW double counting   =      5788.37654354    -5403.33501730
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1252.84321833
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.37704144 eV

  energy without entropy =     -369.37704144  energy(sigma->0) =     -369.37704144


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




 average (electrostatic) potential at core
  the test charge radii are     0.9748  0.9587  0.9698
  (the norm of the test charge is              1.0000)
       1 -27.4025       2 -27.4148       3 -27.4384       4 -27.4137       5 -27.3370
       6 -27.3128       7 -27.3144       8 -27.3550       9 -27.3788      10 -27.3656
      11 -27.3416      12 -27.3602      13 -27.4223      14 -27.4466      15 -27.4345
      16 -27.4531      17 -27.9036      18 -27.9211      19 -27.9212      20 -27.9166
      21 -27.6513      22 -27.6792      23 -27.6406      24 -27.6535      25 -27.4364
      26 -27.4827      27 -27.4403      28 -27.4227      29 -88.1483      30 -88.1410
      31 -88.1692      32 -88.1668      33 -88.3435      34 -88.3445      35 -88.3723
      36 -88.3862      37 -87.9876      38 -88.0072      39 -87.9939      40 -87.9857
      41 -88.6390      42 -88.6555      43 -88.6231      44 -88.6579      45 -88.5776
      46 -88.5687      47 -88.6185      48 -88.6061      49 -88.5154      50 -88.5325
      51 -88.5160      52 -88.5558      53 -89.7478      54 -89.7322      55 -89.8054
      56 -89.7787      57 -88.8730      58 -88.8745      59 -88.8985      60 -88.9148
      61 -88.6957      62 -88.7230      63 -88.7078      64 -88.7097      65 -88.8370
      66 -88.8526      67 -88.8928      68 -88.8501      69 -88.4472      70 -88.4495
      71 -88.4283      72 -88.4827      73 -88.3604      74 -88.3532      75 -88.3414
      76 -88.3767      77 -88.4102      78 -88.4124      79 -88.4484      80 -88.4185
      81 -88.4670      82 -88.5186      83 -88.4725      84 -88.4448
 
 
 
 E-fermi :   1.9749     XC(G=0):  -8.1185     alpha+bet : -8.9766


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.6424      2.00000
      2     -13.5936      2.00000
      3     -13.5754      2.00000
      4     -13.5595      2.00000
      5     -12.9875      2.00000
      6     -12.9648      2.00000
      7     -12.9415      2.00000
      8     -12.9398      2.00000
      9     -12.9268      2.00000
     10     -12.9167      2.00000
     11     -12.9089      2.00000
     12     -12.8732      2.00000
     13     -10.8824      2.00000
     14     -10.8381      2.00000
     15     -10.8306      2.00000
     16     -10.8048      2.00000
     17     -10.5344      2.00000
     18     -10.4948      2.00000
     19     -10.4574      2.00000
     20     -10.4368      2.00000
     21     -10.4323      2.00000
     22     -10.3865      2.00000
     23     -10.3129      2.00000
     24     -10.2857      2.00000
     25     -10.2739      2.00000
     26     -10.2435      2.00000
     27     -10.2364      2.00000
     28     -10.2220      2.00000
     29     -10.2104      2.00000
     30     -10.1923      2.00000
     31     -10.0866      2.00000
     32     -10.0799      2.00000
     33     -10.0624      2.00000
     34     -10.0560      2.00000
     35     -10.0267      2.00000
     36     -10.0190      2.00000
     37      -9.9898      2.00000
     38      -9.9800      2.00000
     39      -9.9700      2.00000
     40      -9.9276      2.00000
     41      -9.9131      2.00000
     42      -9.9052      2.00000
     43      -9.8732      2.00000
     44      -9.8511      2.00000
     45      -6.7869      2.00000
     46      -6.7785      2.00000
     47      -6.7345      2.00000
     48      -6.5675      2.00000
     49      -6.1813      2.00000
     50      -5.8170      2.00000
     51      -5.7244      2.00000
     52      -5.7147      2.00000
     53      -5.7026      2.00000
     54      -5.6902      2.00000
     55      -5.6233      2.00000
     56      -5.5369      2.00000
     57      -3.8999      2.00000
     58      -3.8467      2.00000
     59      -3.8294      2.00000
     60      -3.7113      2.00000
     61      -3.4402      2.00000
     62      -3.2739      2.00000
     63      -3.2493      2.00000
     64      -3.2026      2.00000
     65      -3.1964      2.00000
     66      -3.1002      2.00000
     67      -3.0696      2.00000
     68      -3.0173      2.00000
     69      -2.9829      2.00000
     70      -2.8929      2.00000
     71      -2.8774      2.00000
     72      -2.7882      2.00000
     73      -2.7807      2.00000
     74      -2.7697      2.00000
     75      -2.6849      2.00000
     76      -2.6782      2.00000
     77      -2.6640      2.00000
     78      -2.5976      2.00000
     79      -2.5700      2.00000
     80      -2.5260      2.00000
     81      -2.4795      2.00000
     82      -2.4378      2.00000
     83      -2.4274      2.00000
     84      -2.3875      2.00000
     85      -2.3685      2.00000
     86      -2.3143      2.00000
     87      -2.2734      2.00000
     88      -2.2248      2.00000
     89      -2.2132      2.00000
     90      -2.0834      2.00000
     91      -2.0345      2.00000
     92      -2.0286      2.00000
     93      -1.1226      2.00000
     94      -1.0483      2.00000
     95      -0.8662      2.00000
     96      -0.8405      2.00000
     97      -0.7655      2.00000
     98      -0.7356      2.00000
     99      -0.7215      2.00000
    100      -0.6617      2.00000
    101      -0.6554      2.00000
    102      -0.6489      2.00000
    103      -0.5927      2.00000
    104      -0.4913      2.00000
    105      -0.4699      2.00000
    106      -0.4421      2.00000
    107      -0.4077      2.00000
    108      -0.3649      2.00000
    109      -0.3233      2.00000
    110      -0.3065      2.00000
    111      -0.2946      2.00000
    112      -0.1753      2.00000
    113      -0.1667      2.00000
    114      -0.1590      2.00000
    115      -0.1260      2.00000
    116      -0.0806      2.00000
    117      -0.0712      2.00000
    118      -0.0452      2.00000
    119      -0.0339      2.00000
    120      -0.0221      2.00000
    121       0.0473      2.00000
    122       0.0481      2.00000
    123       0.1492      2.00000
    124       0.1833      2.00000
    125       0.1921      2.00000
    126       0.1944      2.00000
    127       0.2579      2.00000
    128       0.2695      2.00000
    129       0.2801      2.00000
    130       0.3174      2.00000
    131       0.3226      2.00000
    132       0.3781      2.00000
    133       0.3855      2.00000
    134       0.4092      2.00000
    135       0.4521      2.00000
    136       0.4817      2.00000
    137       0.4940      2.00000
    138       0.5175      2.00000
    139       0.5239      2.00000
    140       0.5807      2.00000
    141       0.5834      2.00000
    142       0.5995      2.00000
    143       0.6461      2.00000
    144       0.6659      2.00000
    145       0.6966      2.00000
    146       0.7329      2.00000
    147       0.7642      2.00000
    148       0.7786      2.00000
    149       0.7910      2.00000
    150       0.8170      2.00000
    151       0.8702      2.00000
    152       0.8939      2.00000
    153       0.9439      2.00000
    154       0.9884      2.00000
    155       1.0078      2.00000
    156       1.0202      2.00000
    157       1.0310      2.00000
    158       1.0728      2.00000
    159       1.0760      2.00000
    160       1.0855      2.00000
    161       1.1086      2.00000
    162       1.1783      2.00000
    163       1.1893      2.00000
    164       1.2109      2.00000
    165       1.2749      2.00000
    166       1.2933      2.00000
    167       1.3244      2.00000
    168       1.3303      2.00000
    169       1.3713      2.00000
    170       1.3932      2.00000
    171       1.4299      2.00000
    172       1.5276      2.00000
    173       1.5439      2.00000
    174       1.5586      2.00000
    175       1.6686      2.00000
    176       1.6909      2.00000
    177       4.2052      0.00000
    178       4.2275      0.00000
    179       4.3515      0.00000
    180       4.5433      0.00000
    181       4.5767      0.00000
    182       4.5908      0.00000
    183       4.6175      0.00000
    184       4.8926      0.00000
    185       4.9236      0.00000
    186       4.9964      0.00000
    187       5.0079      0.00000
    188       5.1792      0.00000
    189       5.1945      0.00000
    190       5.2054      0.00000
    191       5.3288      0.00000
    192       5.3307      0.00000
    193       5.3434      0.00000
    194       5.5742      0.00000
    195       5.5820      0.00000
    196       5.6143      0.00000
    197       5.6700      0.00000
    198       5.7786      0.00000
    199       5.8097      0.00000
    200       5.8236      0.00000
    201       5.9191      0.00000
    202       5.9264      0.00000
    203       5.9468      0.00000
    204       5.9643      0.00000
    205       5.9894      0.00000
    206       6.1045      0.00000
    207       6.1131      0.00000
    208       6.1753      0.00000
    209       6.2234      0.00000
    210       6.2503      0.00000
    211       6.4092      0.00000
    212       6.4240      0.00000
    213       6.4495      0.00000
    214       6.5004      0.00000
    215       6.5384      0.00000
    216       6.6158      0.00000
    217       6.6233      0.00000
    218       6.7864      0.00000
    219       6.8060      0.00000
    220       6.8447      0.00000
    221       6.9418      0.00000
    222       7.0915      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
  1.165  -0.036   0.002  -0.000   0.002
 -0.036  -0.055  -0.000   0.000  -0.000
  0.002  -0.000  -0.398  -0.000  -0.000
 -0.000   0.000  -0.000  -0.398  -0.000
  0.002  -0.000  -0.000  -0.000  -0.398
 total augmentation occupancy for first ion, spin component:           1
  0.566  -0.061  -0.029  -0.002  -0.031
 -0.061   0.007   0.004   0.000   0.004
 -0.029   0.004   0.046   0.000  -0.003
 -0.002   0.000   0.000   0.057  -0.014
 -0.031   0.004  -0.003  -0.014   0.071


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.070   0.126   0.000   0.196
  2        0.070   0.126   0.000   0.196
  3        0.070   0.126   0.000   0.196
  4        0.070   0.126   0.000   0.196
  5        0.082   0.149   0.000   0.231
  6        0.083   0.150   0.000   0.232
  7        0.083   0.150   0.000   0.233
  8        0.082   0.148   0.000   0.230
  9        0.077   0.135   0.000   0.211
 10        0.077   0.135   0.000   0.212
 11        0.077   0.135   0.000   0.212
 12        0.077   0.135   0.000   0.212
 13        0.074   0.128   0.000   0.202
 14        0.074   0.129   0.000   0.202
 15        0.073   0.128   0.000   0.202
 16        0.073   0.128   0.000   0.201
 17        0.069   0.114   0.000   0.183
 18        0.069   0.115   0.000   0.184
 19        0.069   0.115   0.000   0.183
 20        0.069   0.115   0.000   0.184
 21        0.079   0.133   0.000   0.212
 22        0.078   0.132   0.000   0.210
 23        0.080   0.135   0.000   0.215
 24        0.079   0.135   0.000   0.214
 25        0.075   0.129   0.000   0.205
 26        0.075   0.129   0.000   0.204
 27        0.076   0.131   0.000   0.207
 28        0.076   0.132   0.000   0.208
 29        0.979   1.370   0.000   2.349
 30        0.979   1.369   0.000   2.348
 31        0.978   1.373   0.000   2.352
 32        0.979   1.368   0.000   2.347
 33        0.978   1.369   0.000   2.347
 34        0.978   1.372   0.000   2.350
 35        0.978   1.367   0.000   2.345
 36        0.979   1.363   0.000   2.342
 37        0.971   1.365   0.000   2.336
 38        0.971   1.364   0.000   2.334
 39        0.971   1.368   0.000   2.339
 40        0.971   1.366   0.000   2.337
 41        1.343   2.410   0.000   3.753
 42        1.343   2.414   0.000   3.757
 43        1.343   2.406   0.000   3.749
 44        1.342   2.413   0.000   3.755
 45        1.336   2.434   0.000   3.771
 46        1.337   2.432   0.000   3.768
 47        1.336   2.441   0.000   3.777
 48        1.336   2.436   0.000   3.772
 49        1.348   2.416   0.000   3.764
 50        1.348   2.416   0.000   3.764
 51        1.349   2.410   0.000   3.759
 52        1.349   2.419   0.000   3.768
 53        1.366   2.337   0.000   3.703
 54        1.365   2.338   0.000   3.703
 55        1.365   2.342   0.000   3.707
 56        1.366   2.337   0.000   3.702
 57        1.340   2.416   0.000   3.755
 58        1.339   2.416   0.000   3.755
 59        1.340   2.417   0.000   3.757
 60        1.340   2.414   0.000   3.754
 61        1.339   2.419   0.000   3.758
 62        1.339   2.425   0.000   3.764
 63        1.339   2.417   0.000   3.756
 64        1.340   2.413   0.000   3.752
 65        1.339   2.425   0.000   3.764
 66        1.339   2.426   0.000   3.765
 67        1.339   2.426   0.000   3.765
 68        1.339   2.422   0.000   3.761
 69        1.333   2.432   0.000   3.765
 70        1.333   2.431   0.000   3.764
 71        1.333   2.430   0.000   3.763
 72        1.333   2.436   0.000   3.769
 73        1.336   2.438   0.000   3.774
 74        1.336   2.439   0.000   3.775
 75        1.336   2.439   0.000   3.775
 76        1.336   2.443   0.000   3.779
 77        1.343   2.415   0.000   3.758
 78        1.343   2.414   0.000   3.757
 79        1.343   2.425   0.000   3.767
 80        1.343   2.416   0.000   3.759
 81        1.338   2.420   0.000   3.758
 82        1.338   2.423   0.000   3.761
 83        1.338   2.417   0.000   3.755
 84        1.338   2.415   0.000   3.753
------------------------------------------------
tot       72.857 126.353   0.000 199.210
 
    CHARGE:  cpu time    0.0450: real time    0.0443
    FORLOC:  cpu time    0.0350: real time    0.0347
    FORNL :  cpu time    0.2840: real time    0.2841
    STRESS:  cpu time    0.8429: real time    0.8430
    FORCOR:  cpu time    0.0970: real time    0.0968
    FORHAR:  cpu time    0.0470: real time    0.0477
    MIXING:  cpu time    0.0050: real time    0.0041
    OFIELD:  cpu time    0.0000: real time    0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   284.74775   284.74775   284.74775
  Ewald   -4106.33000 -3678.01124 -3431.25945    37.70405   -39.23309    42.74369
  Hartree  1060.67161  1213.80989  1228.17052    63.12021   -64.29521    39.05431
  E(xc)   -1200.45166 -1199.56659 -1198.99747    -0.12540     0.02813     0.32637
  Local   -3369.17960 -3915.35524 -4142.26261  -111.33929   118.43556   -81.84697
  n-local  3882.96524  3905.71701  3918.15285     0.09960    -1.53499    -3.43399
  augment  -883.32026  -881.11974  -878.39265    -0.91498     1.28039    -0.11519
  Kinetic  4330.29479  4269.69566  4217.34514    11.07468   -13.52397     3.46973
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.60213    -0.08251    -2.49593    -0.38113     1.15682     0.19794
  in kB      -0.54922    -0.07526    -2.27663    -0.34764     1.05518     0.18055
  external pressure =       -0.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.27 kB
  total pressure  =     -0.69 kB
  Total+kin.    -0.309       0.177      -1.947      -0.355       0.996       0.139

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1756.51
      direct lattice vectors                 reciprocal lattice vectors
    11.807942174  0.021324025 -5.079016706     0.084982599 -0.017404348  0.000610056
     2.441019103 11.820221820 -2.820871014     0.000141509  0.084734970  0.000684742
    -0.111732432 -0.102061566 12.652927691     0.034144447  0.011904711  0.079430633

  length of vectors
    12.853962961 12.394899411 12.653832616     0.086748635  0.084737855  0.087274228


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.562E+01 -.469E+01 0.930E+00   0.522E+01 0.430E+01 -.924E+00   0.405E+00 0.378E+00 0.218E-01   0.130E-03 0.817E-04 -.288E-03
   -.570E+01 -.461E+01 0.115E+01   0.527E+01 0.422E+01 -.111E+01   0.417E+00 0.385E+00 -.265E-01   0.605E-04 -.951E-04 -.901E-04
   0.588E+01 0.472E+01 -.125E+01   -.547E+01 -.435E+01 0.122E+01   -.445E+00 -.358E+00 0.330E-01   -.180E-03 -.425E-04 0.796E-04
   0.542E+01 0.462E+01 -.109E+01   -.503E+01 -.423E+01 0.107E+01   -.369E+00 -.368E+00 -.966E-02   -.187E-03 0.974E-04 0.519E-04
   -.460E+01 0.108E+01 0.974E+00   0.439E+01 -.126E+01 -.123E+01   0.191E+00 0.209E+00 0.260E+00   0.972E-04 -.391E-04 0.195E-03
   -.479E+01 0.133E+01 0.645E+00   0.458E+01 -.147E+01 -.922E+00   0.228E+00 0.143E+00 0.313E+00   0.194E-03 -.297E-04 -.998E-04
   0.504E+01 -.159E+01 -.693E+00   -.481E+01 0.172E+01 0.924E+00   -.267E+00 -.101E+00 -.304E+00   -.199E-03 0.347E-06 -.333E-04
   0.459E+01 -.141E+01 -.990E+00   -.440E+01 0.154E+01 0.124E+01   -.186E+00 -.139E+00 -.253E+00   -.181E-03 -.778E-04 -.860E-04
   -.378E+01 -.364E+01 -.439E+01   0.376E+01 0.350E+01 0.447E+01   0.310E-01 0.149E+00 -.153E-01   -.816E-04 0.120E-03 0.309E-03
   -.382E+01 -.353E+01 -.471E+01   0.379E+01 0.337E+01 0.472E+01   0.255E-01 0.166E+00 0.530E-01   -.390E-04 -.101E-03 0.267E-03
   0.382E+01 0.344E+01 0.421E+01   -.377E+01 -.330E+01 -.429E+01   -.316E-01 -.136E+00 0.661E-01   -.637E-05 0.961E-04 -.171E-03
   0.370E+01 0.338E+01 0.430E+01   -.365E+01 -.323E+01 -.439E+01   -.134E-01 -.128E+00 0.558E-01   0.144E-03 -.258E-04 -.243E-03
   0.543E+01 -.596E-01 -.569E+00   -.504E+01 0.139E+00 0.508E+00   -.388E+00 -.618E-01 0.107E+00   0.553E-04 -.451E-05 -.478E-04
   0.520E+01 0.649E-03 -.540E+00   -.482E+01 0.621E-01 0.475E+00   -.352E+00 -.839E-01 0.121E+00   -.824E-04 0.795E-04 -.347E-04
   -.534E+01 0.468E-01 0.473E+00   0.497E+01 -.135E+00 -.424E+00   0.385E+00 0.809E-01 -.112E+00   0.157E-03 0.568E-04 0.761E-04
   -.570E+01 0.569E+00 0.480E+00   0.529E+01 -.650E+00 -.440E+00   0.446E+00 -.234E-02 -.911E-01   0.981E-04 -.640E-04 0.112E-03
   -.259E+01 0.278E+01 -.124E+01   0.276E+01 -.259E+01 0.138E+01   -.136E+00 -.216E+00 -.109E+00   -.147E-03 0.406E-04 -.993E-04
   -.226E+01 0.266E+01 -.140E+01   0.244E+01 -.248E+01 0.151E+01   -.191E+00 -.208E+00 -.744E-01   -.682E-06 -.109E-04 -.161E-07
   0.276E+01 -.282E+01 0.818E+00   -.292E+01 0.264E+01 -.991E+00   0.103E+00 0.224E+00 0.188E+00   0.107E-03 0.127E-04 0.124E-03
   0.245E+01 -.278E+01 0.135E+01   -.261E+01 0.261E+01 -.148E+01   0.158E+00 0.214E+00 0.992E-01   0.109E-04 -.120E-03 0.307E-03
   -.846E+00 -.497E+01 0.320E+01   0.352E+00 0.479E+01 -.307E+01   0.518E+00 0.248E+00 -.717E-01   0.718E-04 0.166E-03 0.826E-04
   -.894E+00 -.497E+01 0.303E+01   0.404E+00 0.480E+01 -.292E+01   0.498E+00 0.245E+00 -.264E-01   -.359E-04 0.986E-04 0.137E-03
   0.128E+01 0.496E+01 -.351E+01   -.732E+00 -.479E+01 0.335E+01   -.588E+00 -.239E+00 0.166E+00   -.404E-04 0.726E-04 -.192E-03
   0.105E+01 0.525E+01 -.373E+01   -.560E+00 -.509E+01 0.358E+01   -.557E+00 -.226E+00 0.174E+00   0.211E-04 -.133E-03 -.150E-03
   -.294E+01 -.859E+00 0.452E+01   0.298E+01 0.877E+00 -.402E+01   -.510E-01 0.398E-01 -.495E+00   0.597E-04 0.878E-04 -.190E-03
   -.301E+01 -.103E+01 0.453E+01   0.304E+01 0.106E+01 -.403E+01   -.252E-01 0.696E-01 -.493E+00   -.513E-04 -.202E-03 -.830E-04
   0.296E+01 0.107E+01 -.482E+01   -.300E+01 -.107E+01 0.429E+01   0.325E-01 -.670E-01 0.560E+00   0.105E-03 0.150E-03 -.735E-04
   0.304E+01 0.993E+00 -.474E+01   -.309E+01 -.100E+01 0.423E+01   0.207E-01 -.657E-01 0.537E+00   -.138E-03 -.543E-04 0.292E-04
   0.274E+02 -.100E+02 -.505E+01   -.299E+02 0.119E+02 0.518E+01   0.256E+01 -.199E+01 -.257E-02   0.237E-02 -.348E-03 0.122E-02
   0.268E+02 -.940E+01 -.603E+01   -.293E+02 0.113E+02 0.612E+01   0.268E+01 -.188E+01 0.114E+00   -.542E-03 -.465E-02 0.992E-03
   -.270E+02 0.920E+01 0.378E+01   0.296E+02 -.112E+02 -.399E+01   -.256E+01 0.223E+01 0.345E+00   -.161E-02 0.295E-02 -.673E-03
   -.277E+02 0.111E+02 0.524E+01   0.302E+02 -.129E+02 -.544E+01   -.251E+01 0.173E+01 0.231E+00   -.294E-03 0.557E-03 -.262E-02
   -.115E+02 -.927E+01 -.127E+02   0.126E+02 0.941E+01 0.139E+02   -.114E+01 -.238E+00 -.959E+00   -.382E-02 0.432E-02 0.822E-03
   -.122E+02 -.949E+01 -.124E+02   0.132E+02 0.964E+01 0.136E+02   -.104E+01 -.183E+00 -.113E+01   -.807E-03 0.272E-02 -.524E-04
   0.126E+02 0.105E+02 0.143E+02   -.138E+02 -.106E+02 -.153E+02   0.111E+01 0.122E-01 0.664E+00   0.354E-02 -.128E-02 -.293E-02
   0.119E+02 0.854E+01 0.139E+02   -.129E+02 -.874E+01 -.150E+02   0.110E+01 0.373E+00 0.765E+00   0.489E-02 -.261E-02 0.254E-02
   0.144E+02 0.654E+00 -.106E+02   -.144E+02 -.523E+00 0.997E+01   0.596E-01 -.205E+00 0.677E+00   -.876E-03 0.285E-03 0.134E-02
   0.144E+02 0.220E+00 -.105E+02   -.143E+02 -.758E-01 0.994E+01   0.251E+00 -.167E+00 0.679E+00   -.249E-02 0.823E-05 -.706E-03
   -.174E+02 -.576E+00 0.107E+02   0.172E+02 0.470E+00 -.102E+02   0.328E+00 0.197E+00 -.708E+00   0.458E-03 -.522E-03 -.869E-03
   -.157E+02 -.144E+01 0.927E+01   0.157E+02 0.120E+01 -.867E+01   0.121E+00 0.290E+00 -.364E+00   0.206E-02 -.351E-02 -.559E-03
   0.720E+02 0.481E+02 0.643E+02   -.732E+02 -.505E+02 -.653E+02   0.121E+01 0.250E+01 0.105E+01   0.345E-02 -.225E-02 -.676E-03
   0.723E+02 0.489E+02 0.647E+02   -.735E+02 -.512E+02 -.657E+02   0.111E+01 0.237E+01 0.101E+01   0.238E-02 -.298E-02 0.376E-02
   -.717E+02 -.470E+02 -.635E+02   0.729E+02 0.495E+02 0.646E+02   -.134E+01 -.265E+01 -.115E+01   0.103E-02 0.164E-02 -.466E-02
   -.722E+02 -.479E+02 -.635E+02   0.734E+02 0.504E+02 0.646E+02   -.120E+01 -.249E+01 -.112E+01   0.181E-03 0.213E-02 -.284E-02
   0.419E+02 0.508E+01 -.743E+02   -.426E+02 -.506E+01 0.775E+02   0.708E+00 -.289E-01 -.331E+01   0.310E-02 -.155E-02 -.242E-02
   0.413E+02 0.525E+01 -.742E+02   -.419E+02 -.518E+01 0.775E+02   0.698E+00 -.120E+00 -.339E+01   -.143E-02 -.605E-02 -.350E-02
   -.425E+02 -.551E+01 0.767E+02   0.432E+02 0.549E+01 -.798E+02   -.741E+00 0.902E-01 0.302E+01   -.150E-02 0.338E-02 0.577E-03
   -.421E+02 -.528E+01 0.755E+02   0.428E+02 0.526E+01 -.787E+02   -.693E+00 0.565E-01 0.320E+01   -.150E-02 0.353E-02 0.778E-02
   0.474E+02 -.978E+02 0.270E+02   -.482E+02 0.997E+02 -.286E+02   0.824E+00 -.190E+01 0.153E+01   -.784E-03 0.208E-02 -.164E-02
   0.474E+02 -.981E+02 0.273E+02   -.482E+02 0.100E+03 -.288E+02   0.853E+00 -.186E+01 0.150E+01   0.369E-02 0.157E-02 -.172E-02
   -.478E+02 0.957E+02 -.258E+02   0.486E+02 -.977E+02 0.274E+02   -.795E+00 0.210E+01 -.175E+01   -.144E-02 0.167E-02 -.133E-02
   -.484E+02 0.995E+02 -.277E+02   0.492E+02 -.101E+03 0.292E+02   -.777E+00 0.167E+01 -.153E+01   -.224E-02 -.459E-02 -.643E-03
   -.469E+01 0.595E+02 0.529E+02   0.474E+01 -.638E+02 -.565E+02   -.790E-01 0.433E+01 0.361E+01   -.116E-02 0.115E-02 0.146E-02
   -.322E+01 0.599E+02 0.531E+02   0.325E+01 -.642E+02 -.567E+02   -.166E+00 0.425E+01 0.362E+01   -.279E-02 -.223E-02 0.263E-02
   0.403E+01 -.605E+02 -.534E+02   -.409E+01 0.648E+02 0.570E+02   0.159E+00 -.425E+01 -.355E+01   -.138E-03 0.138E-02 -.378E-02
   0.612E+01 -.599E+02 -.522E+02   -.616E+01 0.642E+02 0.558E+02   0.313E-01 -.434E+01 -.365E+01   -.315E-02 -.289E-02 -.405E-02
   -.916E+02 0.461E+02 0.325E+02   0.937E+02 -.477E+02 -.339E+02   -.207E+01 0.160E+01 0.133E+01   0.442E-02 -.128E-02 -.419E-02
   -.924E+02 0.464E+02 0.325E+02   0.945E+02 -.480E+02 -.339E+02   -.204E+01 0.157E+01 0.135E+01   0.111E-02 -.196E-02 0.233E-02
   0.929E+02 -.465E+02 -.321E+02   -.950E+02 0.481E+02 0.335E+02   0.202E+01 -.158E+01 -.133E+01   -.310E-04 0.404E-02 -.168E-03
   0.911E+02 -.456E+02 -.318E+02   -.933E+02 0.472E+02 0.332E+02   0.216E+01 -.169E+01 -.142E+01   -.161E-03 0.194E-02 0.617E-02
   0.509E+01 0.577E+01 -.101E+03   -.481E+01 -.613E+01 0.104E+03   -.248E+00 0.382E+00 -.336E+01   -.293E-02 0.361E-02 -.294E-03
   0.533E+01 0.580E+01 -.103E+03   -.505E+01 -.613E+01 0.106E+03   -.257E+00 0.347E+00 -.312E+01   0.132E-03 0.573E-03 0.189E-02
   -.478E+01 -.487E+01 0.100E+03   0.450E+01 0.522E+01 -.104E+03   0.279E+00 -.414E+00 0.356E+01   -.683E-03 -.213E-02 0.597E-02
   -.497E+01 -.530E+01 0.986E+02   0.468E+01 0.565E+01 -.102E+03   0.233E+00 -.398E+00 0.369E+01   0.133E-02 -.388E-02 -.859E-03
   -.731E+01 -.918E+02 0.103E+02   0.666E+01 0.947E+02 -.110E+02   0.665E+00 -.281E+01 0.628E+00   -.135E-02 -.397E-02 0.755E-03
   -.720E+01 -.922E+02 0.104E+02   0.654E+01 0.951E+02 -.110E+02   0.674E+00 -.278E+01 0.588E+00   -.272E-02 -.108E-02 0.170E-02
   0.749E+01 0.914E+02 -.955E+01   -.684E+01 -.943E+02 0.102E+02   -.670E+00 0.280E+01 -.643E+00   0.121E-02 0.273E-02 -.339E-03
   0.820E+01 0.912E+02 -.929E+01   -.753E+01 -.940E+02 0.995E+01   -.666E+00 0.296E+01 -.664E+00   0.293E-02 0.366E-02 -.270E-02
   0.212E+02 0.763E+00 -.927E+02   -.218E+02 -.109E+01 0.958E+02   0.683E+00 0.362E+00 -.318E+01   -.819E-03 -.132E-02 0.938E-04
   0.209E+02 0.120E+00 -.924E+02   -.215E+02 -.463E+00 0.955E+02   0.606E+00 0.384E+00 -.323E+01   -.255E-02 -.456E-03 -.566E-03
   -.219E+02 -.713E+00 0.931E+02   0.224E+02 0.105E+01 -.962E+02   -.560E+00 -.366E+00 0.315E+01   0.658E-03 0.211E-02 -.112E-02
   -.214E+02 -.141E+01 0.940E+02   0.219E+02 0.170E+01 -.970E+02   -.613E+00 -.260E+00 0.293E+01   0.339E-03 -.609E-03 -.334E-02
   0.785E+01 -.924E+02 0.449E+01   -.720E+01 0.952E+02 -.497E+01   -.724E+00 -.292E+01 0.503E+00   0.120E-02 0.259E-02 -.316E-02
   0.786E+01 -.930E+02 0.480E+01   -.722E+01 0.958E+02 -.526E+01   -.676E+00 -.284E+01 0.471E+00   -.376E-02 0.262E-02 0.147E-03
   -.838E+01 0.935E+02 -.614E+01   0.776E+01 -.963E+02 0.658E+01   0.649E+00 0.278E+01 -.486E+00   0.259E-02 0.674E-02 -.367E-02
   -.837E+01 0.945E+02 -.478E+01   0.776E+01 -.973E+02 0.526E+01   0.672E+00 0.267E+01 -.513E+00   -.127E-02 -.581E-03 -.279E-02
   -.793E+02 0.568E+02 0.427E+02   0.807E+02 -.580E+02 -.438E+02   -.160E+01 0.115E+01 0.116E+01   0.603E-03 0.365E-04 -.798E-03
   -.787E+02 0.561E+02 0.425E+02   0.803E+02 -.573E+02 -.436E+02   -.174E+01 0.119E+01 0.112E+01   0.145E-02 -.252E-02 -.541E-02
   0.808E+02 -.583E+02 -.446E+02   -.823E+02 0.594E+02 0.456E+02   0.140E+01 -.101E+01 -.893E+00   -.142E-02 0.148E-02 0.251E-03
   0.791E+02 -.571E+02 -.434E+02   -.806E+02 0.583E+02 0.445E+02   0.157E+01 -.110E+01 -.116E+01   -.377E-02 0.210E-03 -.143E-02
   0.918E+02 0.195E+02 0.437E+02   -.938E+02 -.194E+02 -.457E+02   0.186E+01 -.810E-01 0.201E+01   -.354E-02 -.934E-03 -.179E-02
   0.925E+02 0.192E+02 0.444E+02   -.945E+02 -.191E+02 -.464E+02   0.174E+01 -.110E+00 0.198E+01   -.180E-02 0.895E-03 -.716E-03
   -.916E+02 -.189E+02 -.434E+02   0.936E+02 0.189E+02 0.454E+02   -.197E+01 0.525E-01 -.206E+01   0.202E-02 0.110E-02 -.113E-02
   -.911E+02 -.188E+02 -.437E+02   0.931E+02 0.188E+02 0.458E+02   -.199E+01 0.136E+00 -.215E+01   -.174E-02 -.309E-02 -.167E-02
 -----------------------------------------------------------------------------------------------
   0.881E-02 -.708E-01 -.319E+00   0.114E-12 0.497E-13 0.298E-12   -.631E-02 0.745E-01 0.352E+00   -.805E-02 0.459E-02 -.295E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92537      5.45285      8.32376         0.001231     -0.013084      0.028134
      6.15707     11.35455      6.93728        -0.013692     -0.008187      0.013433
      7.99642      0.37072     -2.17587        -0.026489      0.016476     -0.000914
      9.20215      6.29035     -3.57892         0.018532      0.018277     -0.034378
      5.09629      2.78045     -1.22213        -0.016723      0.035069      0.000427
      6.30932      8.70491     -2.63669         0.015099      0.002990      0.035466
      7.82517      3.02101      7.39692        -0.030557      0.022746     -0.072713
      9.03668      8.94782      5.97040         0.001064     -0.012757     -0.002615
     10.29202      2.81782     -1.11905         0.003828      0.007392      0.058483
     11.52384      8.72899     -2.54466        -0.008926      0.002719      0.062040
      2.61570      3.01485      7.27321         0.013796      0.006279     -0.012570
      3.83622      8.91784      5.87117         0.038928      0.022165     -0.030275
      0.51400      0.94997      9.14413         0.001984      0.017490      0.045653
      1.73112      6.86629      7.73099         0.026544     -0.021007      0.056387
     12.38742      4.87618     -2.96197         0.012862     -0.007266     -0.063572
     13.61081     10.81614     -4.38708         0.043416     -0.082511     -0.050667
      8.38691      1.71274      4.75544         0.031992     -0.027934      0.030284
      9.61929      7.62182      3.34560        -0.012193     -0.034675      0.033973
      4.52781      4.13967      1.37752        -0.050836      0.041871      0.014857
      5.74253     10.03230     -0.00646        -0.001569      0.040206     -0.032443
      4.36237      1.65350      4.26080         0.023736      0.068630      0.060679
      5.59589      7.55780      2.84414         0.007828      0.069024      0.087163
      8.55202      4.18098      1.88886        -0.041439     -0.064614      0.014569
      9.77804     10.11189      0.47095        -0.065618     -0.071263      0.017801
     10.97710      4.14930      5.69952        -0.003650      0.057627      0.009023
     12.19380     10.04001      4.29547         0.002714      0.090567      0.000857
      1.93847      1.70273      0.44433        -0.014943     -0.072278      0.034133
      3.16749      7.60909     -0.95865        -0.027134     -0.073592      0.027754
      3.61822      5.60535      4.48714         0.025427     -0.126158      0.119915
      4.83495     11.50990      3.07602         0.131938     -0.007723      0.204867
      9.29018      0.22421      1.67226         0.108104      0.266883      0.133128
     10.51416      6.14253      0.26892         0.000732     -0.112076      0.029311
      7.29168      5.63625      5.11864        -0.029133     -0.100330      0.232744
      8.51014     11.54939      3.70695        -0.004360     -0.026432      0.049324
      5.63090      0.19774      1.05406        -0.055688     -0.105028     -0.394175
      6.84503      6.10120     -0.36074         0.057559      0.166929     -0.385356
      2.73490      4.08879     10.09748         0.087998     -0.073324      0.033761
      3.94696      9.99642      8.68578         0.303545     -0.022088      0.098122
     10.18077      1.74277     -3.93099         0.129810      0.090750     -0.160308
     11.40041      7.65357     -5.35470         0.050430      0.048941      0.238845
      2.77026      4.26362      3.20757         0.035607      0.071191     -0.012095
      3.99319     10.17794      1.79475        -0.055378     -0.009537     -0.054612
     10.15138      1.57348      2.95304        -0.141264     -0.167525     -0.081954
     11.36953      7.47505      1.55426        -0.037713     -0.046570     -0.027493
      3.18415      5.32273      6.44924         0.019827     -0.013378     -0.098653
      4.40756     11.23480      5.04272         0.041919     -0.053807     -0.147901
      9.73172      0.50731     -0.27481        -0.037556      0.076230     -0.101402
     10.94694      6.42310     -1.68703        -0.014804      0.031720      0.022387
      2.21040      1.60340      5.32909         0.011963      0.006995     -0.049489
      3.43344      7.51643      3.91942         0.035437      0.037219     -0.065242
     10.69434      4.22075      0.84945        -0.000875      0.158281     -0.076064
     11.92092     10.14157     -0.57336         0.010773     -0.150155      0.031286
      5.61375      4.80208      4.04164        -0.030449     -0.015849      0.022337
      6.84372     10.71470      2.62515        -0.140712     -0.021978      0.044207
      7.29883      1.02668      2.12392         0.108097      0.083355      0.019154
      8.52294      6.94267      0.72013        -0.014013      0.011870     -0.064615
      8.74258      4.44541      4.30686         0.041383      0.003860     -0.058386
      9.96351     10.36096      2.89442         0.070770     -0.010886     -0.050867
      4.18169      1.38919      1.85775        -0.082774      0.015969      0.028062
      5.39039      7.29767      0.44804         0.007098     -0.073939     -0.013289
      7.13979      5.36564      7.12539         0.021521      0.028066     -0.136057
      8.35638     11.28372      5.70386         0.024713      0.017369      0.024854
      5.78068      0.46056     -0.96364        -0.002362     -0.062625      0.265423
      6.99969      6.36962     -2.38129        -0.056447     -0.056092      0.374945
      6.18568      1.69255      5.96604         0.014883      0.040414     -0.011511
      7.41047      7.59843      4.56405         0.003834      0.073458     -0.055045
      6.73110      4.13861      0.19417        -0.019326     -0.042729      0.011230
      7.94910     10.04588     -1.21371        -0.001447      0.072683     -0.003706
      2.86182      3.80235     -0.53322         0.053623      0.030911     -0.072450
      4.08151      9.71251     -1.94243         0.016775      0.040892     -0.112573
     10.04863      2.02868      6.69948        -0.004808     -0.022193      0.078698
     11.27396      7.92952      5.28781        -0.027705      0.023764     -0.089341
      1.76010      0.19827     11.17023        -0.073423     -0.069517      0.025484
      2.97705      6.10814      9.76256        -0.044735     -0.004185      0.015347
     11.15857      5.63783     -5.00395         0.033892     -0.040744     -0.047136
     12.37772     11.54925     -6.41596         0.060393     -0.116375     -0.039783
      4.30432      3.11473      9.15525        -0.123404      0.004122      0.060122
      5.53101      9.02263      7.75090        -0.224050      0.035676      0.046955
      8.61987      2.71064     -3.00160        -0.038038      0.102585      0.115365
      9.83430      8.62766     -4.40671         0.102766      0.026362     -0.070645
      0.99882      3.47506      9.17617        -0.099290     -0.032393     -0.005671
      2.22103      9.38353      7.76243        -0.194690     -0.050114     -0.033704
     11.92311      2.35723     -3.00511         0.016964     -0.005599     -0.038504
     13.14352      8.26167     -4.41688        -0.008681      0.050722     -0.095745
 -----------------------------------------------------------------------------------
    total drift:                               -0.005556      0.008230      0.003070


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -369.37704144 eV

  energy  without entropy=     -369.37704144  energy(sigma->0) =     -369.37704144
 
 d Force =-0.1940942E-01[-0.262E-01,-0.126E-01]  d Energy =-0.1950679E-01 0.974E-04
 d Force =-0.1480910E+01[-0.153E+01,-0.143E+01]  d Ewald  =-0.5622238E+01 0.414E+01


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


    POTLOK:  cpu time    0.0730: real time    0.0725


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


 stress matrix after NEB project (eV)
     -0.60213     -0.38113      0.19794
     -0.38113     -0.08251      1.15682
      0.19794      1.15682     -2.49593
  FORCES: max atom, RMS     0.423884    0.144592
  FORCE total and by dimension    1.325211    0.394175
  Stress total and by dimension    3.105535    2.495925
           RANDOM_SEED =        1429367336        246828088

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -369.377041  see above
  kinetic energy EKIN   =         0.441449
  kin. lattice  EKIN_LAT=         0.016614  (temperature   40.73 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -368.918978 eV

  maximum distance moved by ions :      0.15E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :    40.732
 mean temperature <T/S>/<1/S>  :    40.732

    WAVPRE:  cpu time    0.0860: real time    0.0869
 FEWALD executed in parallel
    FEWALD:  cpu time    0.0030: real time    0.0024
    GENKIN:  cpu time    0.0000: real time    0.0009

 real space projection operators:
  total allocation   :      15048.52 KBytes
  max/ min on nodes  :       3764.55       3760.21

    ORTHCH:  cpu time    0.0890: real time    0.0891
 Prediction of Wavefunctions ALPHA= 0.893 BETA= 0.073
     LOOP+:  cpu time    5.7451: real time    5.8010


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


    POTLOK:  cpu time    0.0640: real time    0.0641
    SETDIJ:  cpu time    0.0060: real time    0.0055
     EDDAV:  cpu time    0.9499: real time    0.9504
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0470: real time    0.0466
    MIXING:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    1.0708: real time    1.0727

 eigenvalue-minimisations  :   504
 total energy-change (2. order) : 0.3170600E-01  (-0.7219955E-02)
 number of electron     352.0000009 magnetization 
 augmentation part      -42.0562828 magnetization 

 Broyden mixing:
  rms(total) = 0.16784E-01    rms(broyden)= 0.16781E-01
  rms(prec ) = 0.22045E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       284.47647100
  Ewald energy   TEWEN  =    -11209.61666590
  -Hartree energ DENC   =     -3503.78883361
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       490.83899018
  PAW double counting   =      5787.03551176    -5401.97500010
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1257.21667968
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.34535608 eV

  energy without entropy =     -369.34535608  energy(sigma->0) =     -369.34535608


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




----------------------------------------- Iteration    4(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0630: real time    0.0628
    SETDIJ:  cpu time    0.0050: real time    0.0054
    EDDIAG:  cpu time    0.1420: real time    0.1417
  RMM-DIIS:  cpu time    0.5539: real time    0.5536
    ORTHCH:  cpu time    0.0130: real time    0.0128
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0470: real time    0.0467
    MIXING:  cpu time    0.0040: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    0.8299: real time    0.8378

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.9016691E-03  (-0.2570272E-02)
 number of electron     352.0000009 magnetization 
 augmentation part      -42.0453969 magnetization 

 Broyden mixing:
  rms(total) = 0.51231E-02    rms(broyden)= 0.51210E-02
  rms(prec ) = 0.71662E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5889
  3.2748  2.4500  2.2897  2.1271  1.9934  1.9934  1.6803  1.3650  1.3650  1.0976
  1.0976  1.2150  1.2150  1.0494  1.0129  1.0129  0.7716

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       284.47647100
  Ewald energy   TEWEN  =    -11209.61666590
  -Hartree energ DENC   =     -3506.34033005
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       490.95380417
  PAW double counting   =      5787.23192312    -5402.17242181
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1254.77988856
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.34625775 eV

  energy without entropy =     -369.34625775  energy(sigma->0) =     -369.34625775


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




----------------------------------------- Iteration    4(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0620: real time    0.0631
    SETDIJ:  cpu time    0.0060: real time    0.0054
    EDDIAG:  cpu time    0.1410: real time    0.1415
  RMM-DIIS:  cpu time    0.5399: real time    0.5407
    ORTHCH:  cpu time    0.0130: real time    0.0125
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0470: real time    0.0465
    MIXING:  cpu time    0.0040: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    0.8159: real time    0.8240

 eigenvalue-minimisations  :   439
 total energy-change (2. order) : 0.8845032E-04  (-0.8114844E-04)
 number of electron     352.0000009 magnetization 
 augmentation part      -42.0445874 magnetization 

 Broyden mixing:
  rms(total) = 0.39476E-02    rms(broyden)= 0.39472E-02
  rms(prec ) = 0.55338E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6224
  3.2737  2.4464  2.3058  2.1981  2.0109  2.0109  1.6089  1.6089  1.5612  1.2452
  1.2452  1.0979  1.0979  1.0225  1.0225  1.0582  1.0879  1.3009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       284.47647100
  Ewald energy   TEWEN  =    -11209.61666590
  -Hartree energ DENC   =     -3506.37080628
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       490.95368976
  PAW double counting   =      5787.46202066    -5402.40724280
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1254.74448601
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.34616930 eV

  energy without entropy =     -369.34616930  energy(sigma->0) =     -369.34616930


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




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


    POTLOK:  cpu time    0.0630: real time    0.0630
    SETDIJ:  cpu time    0.0050: real time    0.0054
    EDDIAG:  cpu time    0.1420: real time    0.1418
  RMM-DIIS:  cpu time    0.4849: real time    0.4852
    ORTHCH:  cpu time    0.0130: real time    0.0127
       DOS:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7099: real time    0.7180

 eigenvalue-minimisations  :   391
 total energy-change (2. order) : 0.6505314E-04  (-0.5309756E-04)
 number of electron     352.0000009 magnetization 
 augmentation part      -42.0445874 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       284.47647100
  Ewald energy   TEWEN  =    -11209.61666590
  -Hartree energ DENC   =     -3506.20363644
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       490.94751194
  PAW double counting   =      5787.41347534    -5402.35806710
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1254.90604335
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.34610425 eV

  energy without entropy =     -369.34610425  energy(sigma->0) =     -369.34610425


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




 average (electrostatic) potential at core
  the test charge radii are     0.9748  0.9587  0.9698
  (the norm of the test charge is              1.0000)
       1 -27.3960       2 -27.4153       3 -27.4485       4 -27.4123       5 -27.3401
       6 -27.3029       7 -27.3053       8 -27.3647       9 -27.3918      10 -27.3736
      11 -27.3375      12 -27.3699      13 -27.4324      14 -27.4654      15 -27.4437
      16 -27.4716      17 -27.9095      18 -27.9368      19 -27.9341      20 -27.9245
      21 -27.6622      22 -27.7012      23 -27.6436      24 -27.6631      25 -27.4493
      26 -27.5173      27 -27.4498      28 -27.4251      29 -88.1509      30 -88.1451
      31 -88.1864      32 -88.1841      33 -88.3419      34 -88.3440      35 -88.3847
      36 -88.4054      37 -87.9939      38 -88.0248      39 -88.0022      40 -87.9901
      41 -88.6446      42 -88.6698      43 -88.6257      44 -88.6800      45 -88.5741
      46 -88.5723      47 -88.6375      48 -88.6199      49 -88.5173      50 -88.5422
      51 -88.5215      52 -88.5792      53 -89.7495      54 -89.7252      55 -89.8363
      56 -89.7943      57 -88.8707      58 -88.8795      59 -88.9118      60 -88.9325
      61 -88.6845      62 -88.7241      63 -88.7066      64 -88.7068      65 -88.8327
      66 -88.8596      67 -88.9163      68 -88.8490      69 -88.4609      70 -88.4630
      71 -88.4292      72 -88.5083      73 -88.3713      74 -88.3544      75 -88.3418
      76 -88.3947      77 -88.4023      78 -88.4045      79 -88.4564      80 -88.4142
      81 -88.4757      82 -88.5572      83 -88.4799      84 -88.4414
 
 
 
 E-fermi :   1.9478     XC(G=0):  -8.1146     alpha+bet : -8.9680


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.6610      2.00000
      2     -13.5993      2.00000
      3     -13.5762      2.00000
      4     -13.5602      2.00000
      5     -13.0010      2.00000
      6     -12.9683      2.00000
      7     -12.9502      2.00000
      8     -12.9469      2.00000
      9     -12.9272      2.00000
     10     -12.9204      2.00000
     11     -12.9122      2.00000
     12     -12.8765      2.00000
     13     -10.9072      2.00000
     14     -10.8424      2.00000
     15     -10.8300      2.00000
     16     -10.8033      2.00000
     17     -10.5436      2.00000
     18     -10.4994      2.00000
     19     -10.4636      2.00000
     20     -10.4417      2.00000
     21     -10.4297      2.00000
     22     -10.3819      2.00000
     23     -10.3206      2.00000
     24     -10.3057      2.00000
     25     -10.2777      2.00000
     26     -10.2508      2.00000
     27     -10.2335      2.00000
     28     -10.2231      2.00000
     29     -10.2079      2.00000
     30     -10.2020      2.00000
     31     -10.1070      2.00000
     32     -10.0907      2.00000
     33     -10.0835      2.00000
     34     -10.0746      2.00000
     35     -10.0375      2.00000
     36     -10.0221      2.00000
     37     -10.0035      2.00000
     38      -9.9873      2.00000
     39      -9.9751      2.00000
     40      -9.9184      2.00000
     41      -9.9012      2.00000
     42      -9.8929      2.00000
     43      -9.8720      2.00000
     44      -9.8511      2.00000
     45      -6.8077      2.00000
     46      -6.7907      2.00000
     47      -6.7321      2.00000
     48      -6.5741      2.00000
     49      -6.1878      2.00000
     50      -5.8254      2.00000
     51      -5.7335      2.00000
     52      -5.7276      2.00000
     53      -5.7077      2.00000
     54      -5.6938      2.00000
     55      -5.6303      2.00000
     56      -5.5437      2.00000
     57      -3.9107      2.00000
     58      -3.8525      2.00000
     59      -3.8327      2.00000
     60      -3.7156      2.00000
     61      -3.4428      2.00000
     62      -3.2804      2.00000
     63      -3.2549      2.00000
     64      -3.2090      2.00000
     65      -3.2009      2.00000
     66      -3.1083      2.00000
     67      -3.0766      2.00000
     68      -3.0244      2.00000
     69      -2.9878      2.00000
     70      -2.9021      2.00000
     71      -2.8865      2.00000
     72      -2.7953      2.00000
     73      -2.7877      2.00000
     74      -2.7756      2.00000
     75      -2.6909      2.00000
     76      -2.6820      2.00000
     77      -2.6680      2.00000
     78      -2.6045      2.00000
     79      -2.5787      2.00000
     80      -2.5310      2.00000
     81      -2.4859      2.00000
     82      -2.4421      2.00000
     83      -2.4349      2.00000
     84      -2.3940      2.00000
     85      -2.3722      2.00000
     86      -2.3226      2.00000
     87      -2.2768      2.00000
     88      -2.2320      2.00000
     89      -2.2156      2.00000
     90      -2.0883      2.00000
     91      -2.0375      2.00000
     92      -2.0286      2.00000
     93      -1.1286      2.00000
     94      -1.0514      2.00000
     95      -0.8724      2.00000
     96      -0.8489      2.00000
     97      -0.7705      2.00000
     98      -0.7411      2.00000
     99      -0.7262      2.00000
    100      -0.6678      2.00000
    101      -0.6603      2.00000
    102      -0.6512      2.00000
    103      -0.5970      2.00000
    104      -0.4992      2.00000
    105      -0.4753      2.00000
    106      -0.4451      2.00000
    107      -0.4131      2.00000
    108      -0.3717      2.00000
    109      -0.3296      2.00000
    110      -0.3108      2.00000
    111      -0.2990      2.00000
    112      -0.1817      2.00000
    113      -0.1705      2.00000
    114      -0.1608      2.00000
    115      -0.1322      2.00000
    116      -0.0901      2.00000
    117      -0.0750      2.00000
    118      -0.0502      2.00000
    119      -0.0408      2.00000
    120      -0.0233      2.00000
    121       0.0400      2.00000
    122       0.0420      2.00000
    123       0.1459      2.00000
    124       0.1767      2.00000
    125       0.1861      2.00000
    126       0.1917      2.00000
    127       0.2502      2.00000
    128       0.2588      2.00000
    129       0.2765      2.00000
    130       0.3115      2.00000
    131       0.3166      2.00000
    132       0.3722      2.00000
    133       0.3800      2.00000
    134       0.4017      2.00000
    135       0.4434      2.00000
    136       0.4734      2.00000
    137       0.4852      2.00000
    138       0.5090      2.00000
    139       0.5181      2.00000
    140       0.5759      2.00000
    141       0.5796      2.00000
    142       0.5956      2.00000
    143       0.6379      2.00000
    144       0.6632      2.00000
    145       0.6902      2.00000
    146       0.7280      2.00000
    147       0.7619      2.00000
    148       0.7720      2.00000
    149       0.7883      2.00000
    150       0.8086      2.00000
    151       0.8594      2.00000
    152       0.8889      2.00000
    153       0.9376      2.00000
    154       0.9826      2.00000
    155       1.0022      2.00000
    156       1.0125      2.00000
    157       1.0290      2.00000
    158       1.0625      2.00000
    159       1.0696      2.00000
    160       1.0803      2.00000
    161       1.1034      2.00000
    162       1.1712      2.00000
    163       1.1822      2.00000
    164       1.2023      2.00000
    165       1.2712      2.00000
    166       1.2877      2.00000
    167       1.3185      2.00000
    168       1.3203      2.00000
    169       1.3655      2.00000
    170       1.3890      2.00000
    171       1.4220      2.00000
    172       1.5186      2.00000
    173       1.5384      2.00000
    174       1.5533      2.00000
    175       1.6617      2.00000
    176       1.6852      2.00000
    177       4.1908      0.00000
    178       4.2202      0.00000
    179       4.3378      0.00000
    180       4.5268      0.00000
    181       4.5612      0.00000
    182       4.5813      0.00000
    183       4.6080      0.00000
    184       4.8830      0.00000
    185       4.9149      0.00000
    186       4.9886      0.00000
    187       4.9979      0.00000
    188       5.1708      0.00000
    189       5.1853      0.00000
    190       5.2049      0.00000
    191       5.3195      0.00000
    192       5.3250      0.00000
    193       5.3420      0.00000
    194       5.5611      0.00000
    195       5.5725      0.00000
    196       5.6074      0.00000
    197       5.6608      0.00000
    198       5.7683      0.00000
    199       5.8006      0.00000
    200       5.8136      0.00000
    201       5.9045      0.00000
    202       5.9107      0.00000
    203       5.9432      0.00000
    204       5.9532      0.00000
    205       5.9845      0.00000
    206       6.0934      0.00000
    207       6.1025      0.00000
    208       6.1640      0.00000
    209       6.2148      0.00000
    210       6.2424      0.00000
    211       6.3980      0.00000
    212       6.4191      0.00000
    213       6.4347      0.00000
    214       6.4896      0.00000
    215       6.5324      0.00000
    216       6.6091      0.00000
    217       6.6200      0.00000
    218       6.7760      0.00000
    219       6.7927      0.00000
    220       6.8361      0.00000
    221       6.9327      0.00000
    222       7.0615      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
  1.165  -0.036   0.002  -0.000   0.002
 -0.036  -0.055  -0.000   0.000  -0.000
  0.002  -0.000  -0.398  -0.000  -0.000
 -0.000   0.000  -0.000  -0.398  -0.000
  0.002  -0.000  -0.000  -0.000  -0.398
 total augmentation occupancy for first ion, spin component:           1
  0.565  -0.061  -0.029  -0.002  -0.032
 -0.061   0.007   0.004   0.000   0.004
 -0.029   0.004   0.046   0.000  -0.003
 -0.002   0.000   0.000   0.057  -0.014
 -0.032   0.004  -0.003  -0.014   0.071


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.070   0.126   0.000   0.195
  2        0.070   0.126   0.000   0.195
  3        0.070   0.126   0.000   0.196
  4        0.070   0.126   0.000   0.196
  5        0.082   0.149   0.000   0.231
  6        0.083   0.150   0.000   0.233
  7        0.083   0.151   0.000   0.234
  8        0.082   0.148   0.000   0.229
  9        0.076   0.134   0.000   0.211
 10        0.076   0.135   0.000   0.212
 11        0.077   0.135   0.000   0.212
 12        0.077   0.135   0.000   0.212
 13        0.073   0.128   0.000   0.201
 14        0.073   0.128   0.000   0.201
 15        0.073   0.128   0.000   0.201
 16        0.073   0.127   0.000   0.201
 17        0.068   0.114   0.000   0.182
 18        0.069   0.115   0.000   0.184
 19        0.068   0.114   0.000   0.183
 20        0.069   0.115   0.000   0.184
 21        0.078   0.132   0.000   0.210
 22        0.077   0.131   0.000   0.208
 23        0.080   0.136   0.000   0.215
 24        0.079   0.135   0.000   0.214
 25        0.075   0.129   0.000   0.204
 26        0.075   0.128   0.000   0.203
 27        0.076   0.131   0.000   0.208
 28        0.077   0.132   0.000   0.209
 29        0.979   1.371   0.000   2.349
 30        0.979   1.369   0.000   2.348
 31        0.978   1.374   0.000   2.353
 32        0.979   1.368   0.000   2.346
 33        0.978   1.369   0.000   2.347
 34        0.977   1.373   0.000   2.351
 35        0.978   1.367   0.000   2.345
 36        0.979   1.359   0.000   2.339
 37        0.971   1.364   0.000   2.335
 38        0.971   1.362   0.000   2.333
 39        0.971   1.369   0.000   2.340
 40        0.971   1.366   0.000   2.337
 41        1.343   2.410   0.000   3.753
 42        1.343   2.415   0.000   3.758
 43        1.343   2.404   0.000   3.747
 44        1.342   2.415   0.000   3.757
 45        1.336   2.433   0.000   3.770
 46        1.337   2.430   0.000   3.767
 47        1.336   2.444   0.000   3.779
 48        1.337   2.435   0.000   3.772
 49        1.348   2.416   0.000   3.764
 50        1.348   2.416   0.000   3.765
 51        1.349   2.407   0.000   3.757
 52        1.349   2.421   0.000   3.770
 53        1.366   2.337   0.000   3.703
 54        1.365   2.338   0.000   3.703
 55        1.365   2.344   0.000   3.709
 56        1.366   2.336   0.000   3.702
 57        1.340   2.416   0.000   3.755
 58        1.339   2.417   0.000   3.756
 59        1.340   2.417   0.000   3.757
 60        1.340   2.413   0.000   3.753
 61        1.339   2.418   0.000   3.757
 62        1.339   2.426   0.000   3.765
 63        1.339   2.415   0.000   3.754
 64        1.340   2.408   0.000   3.748
 65        1.339   2.424   0.000   3.763
 66        1.338   2.427   0.000   3.765
 67        1.339   2.426   0.000   3.765
 68        1.339   2.419   0.000   3.758
 69        1.333   2.433   0.000   3.765
 70        1.333   2.431   0.000   3.764
 71        1.333   2.431   0.000   3.764
 72        1.332   2.439   0.000   3.772
 73        1.337   2.436   0.000   3.773
 74        1.336   2.437   0.000   3.774
 75        1.336   2.439   0.000   3.775
 76        1.336   2.444   0.000   3.780
 77        1.343   2.413   0.000   3.756
 78        1.343   2.410   0.000   3.753
 79        1.343   2.426   0.000   3.769
 80        1.343   2.415   0.000   3.758
 81        1.338   2.421   0.000   3.759
 82        1.338   2.426   0.000   3.764
 83        1.338   2.416   0.000   3.755
 84        1.339   2.413   0.000   3.751
------------------------------------------------
tot       72.856 126.335   0.000 199.191
 
    CHARGE:  cpu time    0.0450: real time    0.0450
    FORLOC:  cpu time    0.0350: real time    0.0347
    FORNL :  cpu time    0.2860: real time    0.2850
    STRESS:  cpu time    0.8419: real time    0.8417
    FORCOR:  cpu time    0.0970: real time    0.0972
    FORHAR:  cpu time    0.0470: real time    0.0477
    MIXING:  cpu time    0.0050: real time    0.0047
    OFIELD:  cpu time    0.0000: real time    0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   284.47647   284.47647   284.47647
  Ewald   -4104.73141 -3674.64199 -3430.32233    39.63244   -41.91458    48.88596
  Hartree  1061.37166  1215.75704  1229.27037    64.10330   -65.70221    41.07547
  E(xc)   -1200.35875 -1199.47934 -1198.90266    -0.12806     0.02027     0.32908
  Local   -3370.95983 -3920.31330 -4143.90877  -114.30497   122.25721   -89.57538
  n-local  3882.91002  3905.74327  3917.88539     0.29840    -1.46239    -3.04273
  augment  -883.34557  -881.15648  -878.39938    -0.93755     1.24957    -0.09800
  Kinetic  4329.92769  4269.50174  4216.96120    11.24287   -13.17561     2.80066
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.70971    -0.11259    -2.93971    -0.09357     1.27227     0.37508
  in kB      -0.64674    -0.10260    -2.67887    -0.08527     1.15938     0.34180
  external pressure =       -1.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.28 kB
  total pressure  =     -0.87 kB
  Total+kin.    -0.391       0.160      -2.365      -0.089       1.097       0.276

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1758.18
      direct lattice vectors                 reciprocal lattice vectors
    11.813262445  0.011382036 -5.081426948     0.084929629 -0.017393500  0.000609676
     2.440924126 11.819781978 -2.820188752     0.000213140  0.084723421  0.000685282
    -0.111773384 -0.102098974 12.657565277     0.034142807  0.011894249  0.079401577

  length of vectors
    12.859790005 12.394305999 12.658470533     0.086694564  0.084726460  0.087245716


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.563E+01 -.470E+01 0.906E+00   0.523E+01 0.431E+01 -.903E+00   0.411E+00 0.377E+00 0.263E-01   0.125E-05 -.267E-03 -.133E-03
   -.579E+01 -.459E+01 0.128E+01   0.535E+01 0.419E+01 -.122E+01   0.439E+00 0.388E+00 -.527E-01   0.128E-04 0.254E-03 -.411E-03
   0.608E+01 0.474E+01 -.141E+01   -.565E+01 -.437E+01 0.137E+01   -.482E+00 -.346E+00 0.601E-01   -.456E-03 -.137E-04 -.311E-03
   0.535E+01 0.463E+01 -.119E+01   -.498E+01 -.424E+01 0.116E+01   -.358E+00 -.371E+00 -.686E-02   -.572E-03 0.116E-03 -.974E-03
   -.454E+01 0.926E+00 0.107E+01   0.434E+01 -.112E+01 -.134E+01   0.177E+00 0.246E+00 0.252E+00   -.658E-03 -.504E-03 -.912E-03
   -.476E+01 0.128E+01 0.590E+00   0.456E+01 -.143E+01 -.879E+00   0.224E+00 0.152E+00 0.326E+00   -.375E-03 -.161E-03 -.613E-03
   0.515E+01 -.164E+01 -.682E+00   -.491E+01 0.176E+01 0.905E+00   -.284E+00 -.958E-01 -.307E+00   -.519E-03 0.442E-03 -.298E-03
   0.450E+01 -.139E+01 -.109E+01   -.432E+01 0.152E+01 0.135E+01   -.166E+00 -.150E+00 -.237E+00   -.534E-03 0.818E-04 0.260E-03
   -.380E+01 -.376E+01 -.438E+01   0.377E+01 0.361E+01 0.446E+01   0.391E-01 0.161E+00 -.138E-01   0.511E-03 -.526E-03 0.158E-03
   -.382E+01 -.358E+01 -.484E+01   0.379E+01 0.340E+01 0.483E+01   0.207E-01 0.180E+00 0.856E-01   0.131E-03 0.236E-03 -.269E-03
   0.381E+01 0.340E+01 0.411E+01   -.376E+01 -.326E+01 -.420E+01   -.300E-01 -.130E+00 0.883E-01   0.139E-03 -.409E-03 0.280E-03
   0.368E+01 0.339E+01 0.427E+01   -.362E+01 -.324E+01 -.436E+01   -.159E-01 -.133E+00 0.668E-01   0.595E-04 0.516E-04 0.360E-03
   0.552E+01 -.831E-01 -.584E+00   -.512E+01 0.160E+00 0.525E+00   -.396E+00 -.534E-01 0.101E+00   0.658E-03 -.980E-04 -.619E-03
   0.512E+01 0.617E-01 -.528E+00   -.474E+01 -.108E-01 0.463E+00   -.337E+00 -.935E-01 0.124E+00   0.344E-03 -.493E-03 -.247E-03
   -.529E+01 0.224E-01 0.481E+00   0.492E+01 -.114E+00 -.431E+00   0.378E+00 0.899E-01 -.121E+00   0.349E-03 -.832E-04 -.789E-04
   -.588E+01 0.788E+00 0.466E+00   0.546E+01 -.865E+00 -.431E+00   0.477E+00 -.343E-01 -.828E-01   0.273E-03 0.127E-03 0.220E-03
   -.267E+01 0.278E+01 -.116E+01   0.283E+01 -.259E+01 0.130E+01   -.129E+00 -.217E+00 -.115E+00   -.248E-03 0.103E-03 0.298E-03
   -.219E+01 0.260E+01 -.141E+01   0.237E+01 -.244E+01 0.151E+01   -.213E+00 -.203E+00 -.607E-01   -.951E-04 0.799E-04 0.270E-04
   0.293E+01 -.285E+01 0.521E+00   -.307E+01 0.267E+01 -.718E+00   0.774E-01 0.229E+00 0.235E+00   -.707E-03 -.429E-03 -.262E-03
   0.242E+01 -.281E+01 0.140E+01   -.258E+01 0.264E+01 -.152E+01   0.172E+00 0.213E+00 0.865E-01   -.169E-03 -.121E-03 -.566E-03
   -.713E+00 -.493E+01 0.306E+01   0.230E+00 0.475E+01 -.294E+01   0.495E+00 0.252E+00 -.357E-01   0.865E-05 -.191E-04 0.655E-03
   -.795E+00 -.497E+01 0.283E+01   0.316E+00 0.479E+01 -.274E+01   0.471E+00 0.247E+00 0.270E-01   -.742E-05 0.175E-03 0.323E-03
   0.141E+01 0.495E+01 -.355E+01   -.845E+00 -.478E+01 0.340E+01   -.621E+00 -.238E+00 0.183E+00   0.687E-03 -.551E-03 0.966E-03
   0.106E+01 0.537E+01 -.391E+01   -.583E+00 -.522E+01 0.374E+01   -.566E+00 -.218E+00 0.199E+00   -.933E-04 0.247E-03 0.759E-03
   -.301E+01 -.784E+00 0.453E+01   0.305E+01 0.805E+00 -.402E+01   -.465E-01 0.336E-01 -.490E+00   -.173E-03 0.105E-03 0.275E-04
   -.310E+01 -.109E+01 0.446E+01   0.312E+01 0.111E+01 -.397E+01   -.131E-01 0.859E-01 -.471E+00   0.120E-03 0.209E-03 -.248E-03
   0.306E+01 0.115E+01 -.494E+01   -.311E+01 -.115E+01 0.440E+01   0.183E-01 -.817E-01 0.584E+00   0.183E-03 -.146E-03 -.431E-03
   0.313E+01 0.101E+01 -.481E+01   -.318E+01 -.102E+01 0.429E+01   0.686E-02 -.697E-01 0.550E+00   0.452E-03 0.258E-03 -.291E-03
   0.273E+02 -.101E+02 -.524E+01   -.298E+02 0.119E+02 0.535E+01   0.258E+01 -.201E+01 0.736E-01   -.839E-02 0.132E-02 0.340E-02
   0.263E+02 -.905E+01 -.654E+01   -.289E+02 0.109E+02 0.658E+01   0.275E+01 -.187E+01 0.209E+00   -.209E-02 0.143E-01 0.723E-02
   -.267E+02 0.877E+01 0.348E+01   0.295E+02 -.108E+02 -.369E+01   -.258E+01 0.236E+01 0.379E+00   0.396E-02 -.402E-02 0.861E-03
   -.277E+02 0.117E+02 0.548E+01   0.302E+02 -.136E+02 -.571E+01   -.252E+01 0.161E+01 0.239E+00   0.385E-02 0.386E-02 0.115E-01
   -.110E+02 -.914E+01 -.128E+02   0.122E+02 0.929E+01 0.140E+02   -.115E+01 -.284E+00 -.924E+00   0.646E-02 -.824E-02 0.238E-02
   -.120E+02 -.960E+01 -.124E+02   0.130E+02 0.978E+01 0.136E+02   -.102E+01 -.164E+00 -.116E+01   -.165E-02 -.602E-02 0.586E-03
   0.129E+02 0.111E+02 0.148E+02   -.141E+02 -.113E+02 -.159E+02   0.110E+01 -.943E-01 0.551E+00   -.306E-02 0.730E-02 0.460E-02
   0.119E+02 0.816E+01 0.145E+02   -.129E+02 -.841E+01 -.157E+02   0.106E+01 0.456E+00 0.656E+00   -.822E-02 0.828E-02 -.569E-02
   0.138E+02 0.363E+00 -.108E+02   -.138E+02 -.253E+00 0.101E+02   0.161E+00 -.155E+00 0.707E+00   -.860E-03 -.487E-02 -.545E-02
   0.137E+02 -.278E-02 -.105E+02   -.137E+02 0.135E+00 0.988E+01   0.463E+00 -.136E+00 0.668E+00   0.271E-02 0.370E-03 0.363E-02
   -.183E+02 -.375E+00 0.108E+02   0.180E+02 0.310E+00 -.102E+02   0.422E+00 0.186E+00 -.729E+00   -.450E-02 0.148E-02 -.159E-02
   -.159E+02 -.190E+01 0.878E+01   0.159E+02 0.160E+01 -.814E+01   0.123E+00 0.365E+00 -.258E+00   -.795E-02 0.311E-02 -.441E-02
   0.722E+02 0.484E+02 0.645E+02   -.733E+02 -.508E+02 -.656E+02   0.120E+01 0.248E+01 0.102E+01   -.140E-01 0.569E-02 0.941E-02
   0.725E+02 0.493E+02 0.651E+02   -.737E+02 -.516E+02 -.662E+02   0.105E+01 0.230E+01 0.995E+00   -.101E-01 0.298E-02 -.838E-02
   -.717E+02 -.468E+02 -.636E+02   0.730E+02 0.493E+02 0.647E+02   -.140E+01 -.269E+01 -.115E+01   0.227E-02 -.240E-03 0.179E-02
   -.725E+02 -.482E+02 -.636E+02   0.737E+02 0.506E+02 0.647E+02   -.118E+01 -.247E+01 -.110E+01   -.653E-03 -.186E-02 0.828E-02
   0.419E+02 0.496E+01 -.740E+02   -.426E+02 -.496E+01 0.773E+02   0.694E+00 0.384E-02 -.335E+01   -.514E-02 -.487E-03 0.460E-02
   0.409E+02 0.522E+01 -.739E+02   -.416E+02 -.517E+01 0.772E+02   0.695E+00 -.125E+00 -.343E+01   0.658E-02 0.188E-01 0.904E-02
   -.427E+02 -.554E+01 0.771E+02   0.434E+02 0.555E+01 -.802E+02   -.764E+00 0.824E-01 0.298E+01   0.563E-02 -.674E-02 0.512E-02
   -.421E+02 -.520E+01 0.756E+02   0.427E+02 0.518E+01 -.788E+02   -.689E+00 0.362E-01 0.320E+01   0.433E-02 0.132E-02 -.163E-01
   0.472E+02 -.979E+02 0.272E+02   -.480E+02 0.998E+02 -.288E+02   0.848E+00 -.189E+01 0.152E+01   -.464E-02 -.215E-03 0.138E-01
   0.473E+02 -.986E+02 0.274E+02   -.481E+02 0.100E+03 -.289E+02   0.878E+00 -.181E+01 0.147E+01   -.128E-01 -.310E-02 0.883E-02
   -.478E+02 0.949E+02 -.252E+02   0.486E+02 -.968E+02 0.269E+02   -.786E+00 0.219E+01 -.181E+01   0.661E-02 -.150E-01 0.161E-01
   -.487E+02 0.100E+03 -.280E+02   0.495E+02 -.102E+03 0.295E+02   -.755E+00 0.157E+01 -.149E+01   0.635E-02 0.126E-01 0.102E-02
   -.445E+01 0.594E+02 0.528E+02   0.449E+01 -.638E+02 -.564E+02   -.695E-01 0.435E+01 0.361E+01   0.510E-02 -.215E-03 0.992E-02
   -.227E+01 0.598E+02 0.531E+02   0.226E+01 -.641E+02 -.567E+02   -.185E+00 0.424E+01 0.364E+01   0.153E-01 0.584E-02 0.246E-02
   0.352E+01 -.608E+02 -.536E+02   -.358E+01 0.652E+02 0.572E+02   0.193E+00 -.424E+01 -.353E+01   0.283E-02 -.541E-02 0.516E-02
   0.645E+01 -.598E+02 -.519E+02   -.651E+01 0.641E+02 0.555E+02   0.165E-01 -.436E+01 -.366E+01   0.104E-01 0.163E-01 0.145E-01
   -.915E+02 0.464E+02 0.327E+02   0.936E+02 -.480E+02 -.341E+02   -.209E+01 0.159E+01 0.132E+01   -.108E-01 0.195E-02 0.133E-01
   -.928E+02 0.467E+02 0.328E+02   0.949E+02 -.483E+02 -.341E+02   -.201E+01 0.155E+01 0.133E+01   -.420E-02 0.570E-02 -.744E-02
   0.934E+02 -.468E+02 -.322E+02   -.955E+02 0.484E+02 0.336E+02   0.200E+01 -.157E+01 -.131E+01   -.577E-04 0.646E-03 0.996E-03
   0.907E+02 -.454E+02 -.315E+02   -.929E+02 0.470E+02 0.329E+02   0.220E+01 -.175E+01 -.147E+01   -.110E-01 0.971E-02 -.878E-02
   0.515E+01 0.589E+01 -.101E+03   -.489E+01 -.624E+01 0.104E+03   -.256E+00 0.401E+00 -.339E+01   0.791E-02 -.795E-02 0.423E-02
   0.559E+01 0.579E+01 -.104E+03   -.530E+01 -.612E+01 0.107E+03   -.271E+00 0.346E+00 -.307E+01   -.566E-02 -.161E-02 -.286E-02
   -.476E+01 -.453E+01 0.999E+02   0.448E+01 0.488E+01 -.103E+03   0.306E+00 -.436E+00 0.363E+01   -.736E-03 0.665E-02 -.212E-01
   -.492E+01 -.515E+01 0.971E+02   0.462E+01 0.547E+01 -.100E+03   0.234E+00 -.415E+00 0.387E+01   -.176E-02 0.162E-01 -.193E-01
   -.704E+01 -.918E+02 0.105E+02   0.640E+01 0.947E+02 -.111E+02   0.659E+00 -.281E+01 0.621E+00   0.148E-02 0.147E-01 0.406E-03
   -.701E+01 -.927E+02 0.106E+02   0.633E+01 0.955E+02 -.113E+02   0.670E+00 -.274E+01 0.564E+00   0.653E-02 0.161E-02 0.310E-02
   0.739E+01 0.913E+02 -.935E+01   -.674E+01 -.941E+02 0.100E+02   -.654E+00 0.278E+01 -.649E+00   -.510E-02 -.176E-01 0.201E-02
   0.850E+01 0.908E+02 -.905E+01   -.782E+01 -.936E+02 0.970E+01   -.662E+00 0.302E+01 -.675E+00   -.675E-02 -.190E-01 0.848E-02
   0.212E+02 0.687E+00 -.926E+02   -.218E+02 -.103E+01 0.957E+02   0.688E+00 0.395E+00 -.321E+01   0.114E-03 -.331E-02 0.225E-04
   0.208E+02 -.110E+00 -.923E+02   -.214E+02 -.246E+00 0.954E+02   0.575E+00 0.411E+00 -.325E+01   0.646E-03 -.237E-02 -.190E-02
   -.223E+02 -.728E+00 0.933E+02   0.228E+02 0.110E+01 -.964E+02   -.514E+00 -.407E+00 0.315E+01   -.561E-02 -.213E-02 0.518E-02
   -.215E+02 -.176E+01 0.946E+02   0.221E+02 0.204E+01 -.977E+02   -.584E+00 -.233E+00 0.284E+01   -.388E-02 -.393E-02 0.102E-01
   0.786E+01 -.918E+02 0.419E+01   -.718E+01 0.947E+02 -.469E+01   -.773E+00 -.299E+01 0.536E+00   -.152E-02 -.396E-02 0.642E-02
   0.789E+01 -.925E+02 0.469E+01   -.727E+01 0.953E+02 -.515E+01   -.672E+00 -.290E+01 0.486E+00   0.711E-02 -.128E-02 -.184E-02
   -.866E+01 0.939E+02 -.665E+01   0.806E+01 -.967E+02 0.707E+01   0.634E+00 0.273E+01 -.475E+00   -.560E-02 -.102E-01 0.408E-02
   -.866E+01 0.950E+02 -.457E+01   0.804E+01 -.978E+02 0.504E+01   0.689E+00 0.261E+01 -.536E+00   0.577E-04 0.139E-02 0.621E-02
   -.790E+02 0.566E+02 0.425E+02   0.805E+02 -.577E+02 -.437E+02   -.164E+01 0.118E+01 0.121E+01   -.102E-02 -.440E-02 -.557E-02
   -.780E+02 0.554E+02 0.420E+02   0.795E+02 -.566E+02 -.431E+02   -.186E+01 0.126E+01 0.117E+01   0.891E-02 0.939E-03 0.912E-02
   0.812E+02 -.588E+02 -.452E+02   -.827E+02 0.599E+02 0.461E+02   0.136E+01 -.991E+00 -.826E+00   -.219E-02 -.372E-02 -.574E-02
   0.788E+02 -.572E+02 -.434E+02   -.803E+02 0.583E+02 0.445E+02   0.162E+01 -.110E+01 -.120E+01   -.286E-02 -.123E-02 -.118E-02
   0.923E+02 0.196E+02 0.438E+02   -.942E+02 -.196E+02 -.458E+02   0.181E+01 -.962E-01 0.201E+01   0.135E-01 0.342E-02 0.102E-02
   0.932E+02 0.193E+02 0.449E+02   -.951E+02 -.192E+02 -.469E+02   0.164E+01 -.137E+00 0.194E+01   0.508E-02 -.214E-02 0.497E-02
   -.917E+02 -.189E+02 -.433E+02   0.937E+02 0.188E+02 0.453E+02   -.199E+01 0.305E-01 -.206E+01   0.193E-02 0.614E-03 0.444E-02
   -.911E+02 -.188E+02 -.438E+02   0.931E+02 0.187E+02 0.458E+02   -.200E+01 0.171E+00 -.220E+01   0.114E-01 0.253E-02 0.650E-02
 -----------------------------------------------------------------------------------------------
   0.162E-02 -.981E-01 -.789E+00   -.284E-13 0.249E-13 -.782E-13   -.661E-03 0.669E-01 0.703E+00   -.645E-02 0.270E-01 0.115E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92419      5.45275      8.32445         0.012452     -0.015032      0.029668
      6.15856     11.35044      6.95015        -0.002093     -0.011073      0.006247
      8.00761      0.35726     -2.18123        -0.055318      0.023349      0.012064
      9.20522      6.28346     -3.58029         0.015457      0.021201     -0.037580
      5.09944      2.76829     -1.22238        -0.025130      0.052261     -0.013194
      6.30983      8.69992     -2.63729         0.018447      0.005207      0.035704
      7.83000      3.01203      7.40213        -0.040510      0.029196     -0.084410
      9.03585      8.94529      5.96935         0.007041     -0.020915      0.015275
     10.29184      2.80557     -1.11727         0.010335      0.017564      0.061778
     11.53043      8.72043     -2.55132        -0.013265      0.006942      0.069363
      2.61458      3.01321      7.27116         0.020498      0.010723      0.002293
      3.83798      8.91771      5.87305         0.052274      0.020774     -0.026559
      0.51263      0.94791      9.15174         0.000828      0.023642      0.040753
      1.72767      6.86985      7.73364         0.043097     -0.043086      0.058411
     12.38803      4.86512     -2.95339         0.012369     -0.001549     -0.071241
     13.61198     10.81794     -4.38893         0.062591     -0.111769     -0.048024
      8.39156      1.70653      4.75733         0.034308     -0.024487      0.031262
      9.63015      7.61478      3.34788        -0.031755     -0.036389      0.038961
      4.52778      4.14785      1.36359        -0.063695      0.046199      0.037361
      5.73716     10.03213     -0.00518         0.017084      0.042128     -0.038504
      4.36414      1.65364      4.25571         0.013277      0.069345      0.087013
      5.60354      7.55372      2.83782        -0.007238      0.070346      0.119976
      8.55821      4.17354      1.88842        -0.053683     -0.062890      0.031579
      9.78506     10.11582      0.46702        -0.084326     -0.074257      0.033451
     10.97946      4.14631      5.69680        -0.003865      0.055209      0.018552
     12.19304     10.02545      4.29264         0.004109      0.108273      0.020646
      1.94205      1.70788      0.43990        -0.026646     -0.081265      0.044406
      3.17204      7.60996     -0.95814        -0.038807     -0.079293      0.031811
      3.61856      5.60469      4.48912         0.029810     -0.154315      0.180112
      4.83299     11.50631      3.08016         0.191566      0.026033      0.254237
      9.29079      0.21467      1.67084         0.168815      0.352716      0.170601
     10.51709      6.13680      0.27176        -0.009112     -0.208126      0.021315
      7.29410      5.63186      5.12060        -0.020266     -0.141175      0.290352
      8.51312     11.54492      3.70869        -0.012215      0.005257      0.031761
      5.63542      0.19535      1.05780        -0.101832     -0.206727     -0.493609
      6.84684      6.09517     -0.35822         0.056137      0.221113     -0.493141
      2.73527      4.08688     10.10252         0.160566     -0.049523     -0.000890
      3.94210      9.99376      8.69085         0.500674     -0.003106      0.096984
     10.18474      1.73380     -3.93127         0.170140      0.121263     -0.187401
     11.40404      7.64428     -5.35964         0.051197      0.066364      0.374912
      2.77028      4.26368      3.21171         0.030102      0.056458     -0.033549
      3.99615     10.17950      1.79626        -0.103195     -0.051072     -0.079447
     10.15720      1.56686      2.95052        -0.183620     -0.202595     -0.097940
     11.37228      7.46569      1.55722        -0.018508     -0.019168     -0.013840
      3.18597      5.32022      6.45371         0.013452      0.004319     -0.129450
      4.40863     11.23386      5.04981         0.048712     -0.057206     -0.185853
      9.73670      0.49832     -0.27311        -0.048247      0.085114     -0.139296
     10.94923      6.41810     -1.68433        -0.010432      0.020744      0.028454
      2.20764      1.60016      5.33381         0.028075      0.009058     -0.063884
      3.43198      7.51398      3.92370         0.056247      0.069387     -0.088028
     10.69567      4.21044      0.85496         0.005022      0.235069     -0.120217
     11.92456     10.13613     -0.57431         0.018151     -0.224203      0.044710
      5.61420      4.79863      4.04629        -0.025508     -0.009794      0.009217
      6.84855     10.71172      2.62798        -0.184692     -0.017041      0.046132
      7.30163      1.01866      2.12223         0.138720      0.116163      0.057138
      8.52633      6.93743      0.72252        -0.034347      0.007862     -0.069615
      8.74520      4.44028      4.31038         0.036655     -0.005473     -0.079510
      9.96715     10.35895      2.89690         0.094953     -0.034644     -0.079351
      4.18735      1.38722      1.85754        -0.101776      0.031253      0.033538
      5.38977      7.29517      0.44948         0.041233     -0.110400     -0.039165
      7.14660      5.35795      7.12949         0.007726      0.038226     -0.164441
      8.36076     11.27938      5.70367         0.013675      0.017845      0.064373
      5.78187      0.45658     -0.96503         0.022501     -0.084105      0.324725
      7.00072      6.36593     -2.38704        -0.061057     -0.073650      0.509894
      6.18902      1.68871      5.96571         0.012370      0.036995     -0.008842
      7.41597      7.59173      4.56713        -0.006591      0.105356     -0.078297
      6.73215      4.13321      0.19593        -0.014966     -0.042054      0.006435
      7.94937     10.03860     -1.20982         0.005437      0.138013     -0.015820
      2.86405      3.79738     -0.53302         0.056448      0.045962     -0.078483
      4.08196      9.70860     -1.94200         0.001057      0.052500     -0.124192
     10.04884      2.02375      6.70442         0.015016     -0.033273      0.074108
     11.27563      7.91878      5.29287        -0.016288      0.042971     -0.169521
      1.76310      0.19862     11.17465        -0.095265     -0.121686      0.038475
      2.97661      6.10934      9.76784        -0.041971     -0.048488      0.024886
     11.16376      5.63054     -5.00475         0.028863     -0.068360     -0.052099
     12.38031     11.54145     -6.41664         0.074040     -0.158634     -0.059940
      4.30611      3.11130      9.15707        -0.161010      0.032193      0.094995
      5.53644      9.01772      7.75552        -0.328104      0.090391      0.085456
      8.62654      2.70222     -3.00521        -0.073183      0.115925      0.162118
      9.83717      8.62065     -4.40859         0.134282      0.011717     -0.097421
      1.00227      3.47645      9.18017        -0.142094     -0.048433     -0.011820
      2.22358      9.38382      7.76683        -0.278536     -0.072004     -0.067241
     11.92864      2.34854     -3.00491         0.002310     -0.023709     -0.049009
     13.14821      8.24889     -4.41495        -0.024469      0.068167     -0.132127
 -----------------------------------------------------------------------------------
    total drift:                               -0.005493     -0.004176      0.028554


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -369.34610425 eV

  energy  without entropy=     -369.34610425  energy(sigma->0) =     -369.34610425
 
 d Force =-0.3006792E-01[-0.366E-01,-0.236E-01]  d Energy =-0.3093719E-01 0.869E-03
 d Force =-0.2253610E+01[-0.230E+01,-0.220E+01]  d Ewald  =-0.5904853E+01 0.365E+01


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


    POTLOK:  cpu time    0.0740: real time    0.0731


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


 stress matrix after NEB project (eV)
     -0.70971     -0.09357      0.37508
     -0.09357     -0.11259      1.27227
      0.37508      1.27227     -2.93971
  FORCES: max atom, RMS     0.544753    0.195401
  FORCE total and by dimension    1.790879    0.509894
  Stress total and by dimension    3.562934    2.939715
           RANDOM_SEED =         360889682         77111855

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -369.346104  see above
  kinetic energy EKIN   =         0.455545
  kin. lattice  EKIN_LAT=         0.014250  (temperature   41.78 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -368.876309 eV

  maximum distance moved by ions :      0.19E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :    41.776
 mean temperature <T/S>/<1/S>  :    41.776

    WAVPRE:  cpu time    0.0860: real time    0.0866
 FEWALD executed in parallel
    FEWALD:  cpu time    0.0030: real time    0.0024
    GENKIN:  cpu time    0.0000: real time    0.0009

 real space projection operators:
  total allocation   :      15035.70 KBytes
  max/ min on nodes  :       3761.07       3757.16

    ORTHCH:  cpu time    0.0890: real time    0.0890
 Prediction of Wavefunctions ALPHA= 1.137 BETA=-0.182
     LOOP+:  cpu time    5.0832: real time    5.1299


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


    POTLOK:  cpu time    0.0640: real time    0.0642
    SETDIJ:  cpu time    0.0060: real time    0.0055
     EDDAV:  cpu time    0.9149: real time    0.9166
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0460: real time    0.0465
    MIXING:  cpu time    0.0030: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0368: real time    1.0388

 eigenvalue-minimisations  :   492
 total energy-change (2. order) : 0.4018160E-01  (-0.1109491E-01)
 number of electron     352.0000006 magnetization 
 augmentation part      -42.0547193 magnetization 

 Broyden mixing:
  rms(total) = 0.17679E-01    rms(broyden)= 0.17676E-01
  rms(prec ) = 0.22961E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       284.23137361
  Ewald energy   TEWEN  =    -11203.91571969
  -Hartree energ DENC   =     -3507.51925611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       490.78551958
  PAW double counting   =      5786.78370286    -5401.71959285
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1258.85286537
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.30598771 eV

  energy without entropy =     -369.30598771  energy(sigma->0) =     -369.30598771


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




----------------------------------------- Iteration    5(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0630: real time    0.0630
    SETDIJ:  cpu time    0.0060: real time    0.0054
    EDDIAG:  cpu time    0.1410: real time    0.1416
  RMM-DIIS:  cpu time    0.5549: real time    0.5540
    ORTHCH:  cpu time    0.0130: real time    0.0126
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0470: real time    0.0466
    MIXING:  cpu time    0.0040: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    0.8309: real time    0.8379

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.1423919E-02  (-0.3070764E-02)
 number of electron     352.0000006 magnetization 
 augmentation part      -42.0450800 magnetization 

 Broyden mixing:
  rms(total) = 0.60633E-02    rms(broyden)= 0.60612E-02
  rms(prec ) = 0.85157E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6456
  3.2065  2.3731  2.1661  2.1661  1.9320  1.7577  1.7577  1.2942  1.2942  0.7660
  1.0662  1.0662  1.5032  1.3336  1.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       284.23137361
  Ewald energy   TEWEN  =    -11203.91571969
  -Hartree energ DENC   =     -3509.88044628
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       490.89529258
  PAW double counting   =      5786.90566227    -5401.84237387
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1256.60205051
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.30741162 eV

  energy without entropy =     -369.30741162  energy(sigma->0) =     -369.30741162


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




----------------------------------------- Iteration    5(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0670: real time    0.0674
    SETDIJ:  cpu time    0.0060: real time    0.0054
    EDDIAG:  cpu time    0.1410: real time    0.1416
  RMM-DIIS:  cpu time    0.5739: real time    0.5727
    ORTHCH:  cpu time    0.0130: real time    0.0126
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0470: real time    0.0467
    MIXING:  cpu time    0.0040: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time    0.8529: real time    0.8602

 eigenvalue-minimisations  :   463
 total energy-change (2. order) : 0.1180125E-03  (-0.1072784E-03)
 number of electron     352.0000006 magnetization 
 augmentation part      -42.0444622 magnetization 

 Broyden mixing:
  rms(total) = 0.47937E-02    rms(broyden)= 0.47933E-02
  rms(prec ) = 0.66839E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6777
  3.2065  2.3736  2.1666  2.1666  1.9212  1.7661  1.7661  1.0670  1.0670  1.2868
  1.2868  1.4249  1.4249  1.5336  1.0012  1.3840

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       284.23137361
  Ewald energy   TEWEN  =    -11203.91571969
  -Hartree energ DENC   =     -3509.90935151
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       490.89579201
  PAW double counting   =      5786.97818985    -5401.91729768
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1256.57113047
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.30729361 eV

  energy without entropy =     -369.30729361  energy(sigma->0) =     -369.30729361


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




----------------------------------------- Iteration    5(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0610: real time    0.0629
    SETDIJ:  cpu time    0.0060: real time    0.0054
    EDDIAG:  cpu time    0.1420: real time    0.1418
  RMM-DIIS:  cpu time    0.4999: real time    0.5004
    ORTHCH:  cpu time    0.0130: real time    0.0127
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0460: real time    0.0466
    MIXING:  cpu time    0.0040: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    0.7749: real time    0.7846

 eigenvalue-minimisations  :   403
 total energy-change (2. order) : 0.1144892E-03  (-0.6799722E-04)
 number of electron     352.0000006 magnetization 
 augmentation part      -42.0450924 magnetization 

 Broyden mixing:
  rms(total) = 0.13980E-02    rms(broyden)= 0.13979E-02
  rms(prec ) = 0.19507E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6535
  3.2093  1.0780  1.0780  1.0639  1.0639  0.9990  1.3014  1.3014  2.3732  2.1821
  2.1821  2.0284  1.7580  1.7580  1.8317  1.5151  1.3851

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       284.23137361
  Ewald energy   TEWEN  =    -11203.91571969
  -Hartree energ DENC   =     -3509.75969147
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       490.88640961
  PAW double counting   =      5786.71385501    -5401.64939376
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1256.71486270
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.30717912 eV

  energy without entropy =     -369.30717912  energy(sigma->0) =     -369.30717912


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




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


    POTLOK:  cpu time    0.0630: real time    0.0632
    SETDIJ:  cpu time    0.0060: real time    0.0054
    EDDIAG:  cpu time    0.1410: real time    0.1414
  RMM-DIIS:  cpu time    0.3509: real time    0.3500
    ORTHCH:  cpu time    0.0120: real time    0.0126
       DOS:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.5759: real time    0.5831

 eigenvalue-minimisations  :   265
 total energy-change (2. order) :-0.1987901E-05  (-0.3826447E-05)
 number of electron     352.0000006 magnetization 
 augmentation part      -42.0450924 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       284.23137361
  Ewald energy   TEWEN  =    -11203.91571969
  -Hartree energ DENC   =     -3509.82472735
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       490.88858991
  PAW double counting   =      5786.93498037    -5401.87387641
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1256.64865181
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.30718111 eV

  energy without entropy =     -369.30718111  energy(sigma->0) =     -369.30718111


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




 average (electrostatic) potential at core
  the test charge radii are     0.9748  0.9587  0.9698
  (the norm of the test charge is              1.0000)
       1 -27.3944       2 -27.4207       3 -27.4585       4 -27.4112       5 -27.3420
       6 -27.2958       7 -27.2962       8 -27.3770       9 -27.4039      10 -27.3747
      11 -27.3329      12 -27.3802      13 -27.4501      14 -27.4849      15 -27.4490
      16 -27.4863      17 -27.9206      18 -27.9516      19 -27.9416      20 -27.9348
      21 -27.6684      22 -27.7201      23 -27.6455      24 -27.6697      25 -27.4606
      26 -27.5503      27 -27.4580      28 -27.4290      29 -88.1527      30 -88.1455
      31 -88.2017      32 -88.1946      33 -88.3374      34 -88.3426      35 -88.3911
      36 -88.4160      37 -88.0000      38 -88.0399      39 -88.0057      40 -87.9923
      41 -88.6494      42 -88.6811      43 -88.6338      44 -88.6990      45 -88.5704
      46 -88.5809      47 -88.6547      48 -88.6251      49 -88.5130      50 -88.5498
      51 -88.5282      52 -88.5964      53 -89.7475      54 -89.7178      55 -89.8609
      56 -89.8019      57 -88.8689      58 -88.8833      59 -88.9206      60 -88.9488
      61 -88.6731      62 -88.7266      63 -88.7019      64 -88.7053      65 -88.8307
      66 -88.8624      67 -88.9294      68 -88.8453      69 -88.4738      70 -88.4795
      71 -88.4297      72 -88.5334      73 -88.3847      74 -88.3573      75 -88.3387
      76 -88.4103      77 -88.4011      78 -88.3938      79 -88.4599      80 -88.4115
      81 -88.4821      82 -88.5910      83 -88.4782      84 -88.4378
 
 
 
 E-fermi :   1.9683     XC(G=0):  -8.1108     alpha+bet : -8.9603


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.6802      2.00000
      2     -13.6019      2.00000
      3     -13.5768      2.00000
      4     -13.5597      2.00000
      5     -13.0056      2.00000
      6     -12.9760      2.00000
      7     -12.9586      2.00000
      8     -12.9503      2.00000
      9     -12.9309      2.00000
     10     -12.9253      2.00000
     11     -12.9150      2.00000
     12     -12.8794      2.00000
     13     -10.9283      2.00000
     14     -10.8434      2.00000
     15     -10.8278      2.00000
     16     -10.8018      2.00000
     17     -10.5501      2.00000
     18     -10.5033      2.00000
     19     -10.4656      2.00000
     20     -10.4457      2.00000
     21     -10.4284      2.00000
     22     -10.3782      2.00000
     23     -10.3296      2.00000
     24     -10.3231      2.00000
     25     -10.2846      2.00000
     26     -10.2546      2.00000
     27     -10.2306      2.00000
     28     -10.2256      2.00000
     29     -10.2095      2.00000
     30     -10.2046      2.00000
     31     -10.1388      2.00000
     32     -10.1140      2.00000
     33     -10.0895      2.00000
     34     -10.0830      2.00000
     35     -10.0485      2.00000
     36     -10.0231      2.00000
     37     -10.0148      2.00000
     38      -9.9917      2.00000
     39      -9.9751      2.00000
     40      -9.9134      2.00000
     41      -9.8928      2.00000
     42      -9.8837      2.00000
     43      -9.8648      2.00000
     44      -9.8468      2.00000
     45      -6.8280      2.00000
     46      -6.8001      2.00000
     47      -6.7289      2.00000
     48      -6.5782      2.00000
     49      -6.1930      2.00000
     50      -5.8328      2.00000
     51      -5.7444      2.00000
     52      -5.7362      2.00000
     53      -5.7122      2.00000
     54      -5.6960      2.00000
     55      -5.6361      2.00000
     56      -5.5488      2.00000
     57      -3.9217      2.00000
     58      -3.8561      2.00000
     59      -3.8345      2.00000
     60      -3.7180      2.00000
     61      -3.4443      2.00000
     62      -3.2860      2.00000
     63      -3.2599      2.00000
     64      -3.2145      2.00000
     65      -3.2044      2.00000
     66      -3.1154      2.00000
     67      -3.0827      2.00000
     68      -3.0306      2.00000
     69      -2.9914      2.00000
     70      -2.9109      2.00000
     71      -2.8946      2.00000
     72      -2.8013      2.00000
     73      -2.7948      2.00000
     74      -2.7812      2.00000
     75      -2.6959      2.00000
     76      -2.6845      2.00000
     77      -2.6712      2.00000
     78      -2.6096      2.00000
     79      -2.5864      2.00000
     80      -2.5346      2.00000
     81      -2.4924      2.00000
     82      -2.4469      2.00000
     83      -2.4404      2.00000
     84      -2.3997      2.00000
     85      -2.3754      2.00000
     86      -2.3296      2.00000
     87      -2.2795      2.00000
     88      -2.2383      2.00000
     89      -2.2162      2.00000
     90      -2.0913      2.00000
     91      -2.0387      2.00000
     92      -2.0275      2.00000
     93      -1.1337      2.00000
     94      -1.0528      2.00000
     95      -0.8775      2.00000
     96      -0.8568      2.00000
     97      -0.7752      2.00000
     98      -0.7465      2.00000
     99      -0.7298      2.00000
    100      -0.6732      2.00000
    101      -0.6642      2.00000
    102      -0.6530      2.00000
    103      -0.6011      2.00000
    104      -0.5064      2.00000
    105      -0.4793      2.00000
    106      -0.4478      2.00000
    107      -0.4182      2.00000
    108      -0.3771      2.00000
    109      -0.3353      2.00000
    110      -0.3134      2.00000
    111      -0.3031      2.00000
    112      -0.1875      2.00000
    113      -0.1731      2.00000
    114      -0.1618      2.00000
    115      -0.1382      2.00000
    116      -0.1000      2.00000
    117      -0.0783      2.00000
    118      -0.0552      2.00000
    119      -0.0452      2.00000
    120      -0.0240      2.00000
    121       0.0329      2.00000
    122       0.0368      2.00000
    123       0.1433      2.00000
    124       0.1716      2.00000
    125       0.1803      2.00000
    126       0.1889      2.00000
    127       0.2427      2.00000
    128       0.2500      2.00000
    129       0.2735      2.00000
    130       0.3017      2.00000
    131       0.3166      2.00000
    132       0.3677      2.00000
    133       0.3753      2.00000
    134       0.3953      2.00000
    135       0.4360      2.00000
    136       0.4661      2.00000
    137       0.4780      2.00000
    138       0.5015      2.00000
    139       0.5129      2.00000
    140       0.5690      2.00000
    141       0.5786      2.00000
    142       0.5933      2.00000
    143       0.6317      2.00000
    144       0.6605      2.00000
    145       0.6845      2.00000
    146       0.7246      2.00000
    147       0.7610      2.00000
    148       0.7657      2.00000
    149       0.7861      2.00000
    150       0.8009      2.00000
    151       0.8499      2.00000
    152       0.8844      2.00000
    153       0.9316      2.00000
    154       0.9770      2.00000
    155       0.9972      2.00000
    156       1.0050      2.00000
    157       1.0283      2.00000
    158       1.0523      2.00000
    159       1.0636      2.00000
    160       1.0764      2.00000
    161       1.0992      2.00000
    162       1.1637      2.00000
    163       1.1764      2.00000
    164       1.1956      2.00000
    165       1.2690      2.00000
    166       1.2829      2.00000
    167       1.3090      2.00000
    168       1.3147      2.00000
    169       1.3609      2.00000
    170       1.3847      2.00000
    171       1.4147      2.00000
    172       1.5101      2.00000
    173       1.5334      2.00000
    174       1.5488      2.00000
    175       1.6544      2.00000
    176       1.6826      2.00000
    177       4.1788      0.00000
    178       4.2146      0.00000
    179       4.3256      0.00000
    180       4.5105      0.00000
    181       4.5483      0.00000
    182       4.5745      0.00000
    183       4.6018      0.00000
    184       4.8752      0.00000
    185       4.9082      0.00000
    186       4.9807      0.00000
    187       4.9896      0.00000
    188       5.1629      0.00000
    189       5.1778      0.00000
    190       5.2059      0.00000
    191       5.3109      0.00000
    192       5.3222      0.00000
    193       5.3427      0.00000
    194       5.5506      0.00000
    195       5.5639      0.00000
    196       5.6015      0.00000
    197       5.6545      0.00000
    198       5.7605      0.00000
    199       5.7918      0.00000
    200       5.8050      0.00000
    201       5.8878      0.00000
    202       5.8991      0.00000
    203       5.9406      0.00000
    204       5.9446      0.00000
    205       5.9802      0.00000
    206       6.0830      0.00000
    207       6.0942      0.00000
    208       6.1533      0.00000
    209       6.2073      0.00000
    210       6.2336      0.00000
    211       6.3878      0.00000
    212       6.4098      0.00000
    213       6.4250      0.00000
    214       6.4799      0.00000
    215       6.5257      0.00000
    216       6.6029      0.00000
    217       6.6194      0.00000
    218       6.7628      0.00000
    219       6.7849      0.00000
    220       6.8319      0.00000
    221       6.9238      0.00000
    222       6.9944      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
  1.165  -0.036   0.002  -0.000   0.002
 -0.036  -0.055  -0.000   0.000  -0.000
  0.002  -0.000  -0.398  -0.000  -0.000
 -0.000   0.000  -0.000  -0.398  -0.000
  0.002  -0.000  -0.000  -0.000  -0.399
 total augmentation occupancy for first ion, spin component:           1
  0.563  -0.060  -0.028  -0.003  -0.032
 -0.060   0.007   0.004   0.000   0.004
 -0.028   0.004   0.045   0.001  -0.003
 -0.003   0.000   0.001   0.057  -0.013
 -0.032   0.004  -0.003  -0.013   0.071


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.069   0.125   0.000   0.194
  2        0.069   0.125   0.000   0.195
  3        0.070   0.126   0.000   0.196
  4        0.070   0.126   0.000   0.195
  5        0.082   0.149   0.000   0.231
  6        0.083   0.150   0.000   0.233
  7        0.083   0.152   0.000   0.235
  8        0.082   0.147   0.000   0.229
  9        0.076   0.134   0.000   0.210
 10        0.077   0.135   0.000   0.212
 11        0.077   0.136   0.000   0.213
 12        0.077   0.135   0.000   0.211
 13        0.073   0.127   0.000   0.200
 14        0.073   0.128   0.000   0.201
 15        0.073   0.127   0.000   0.201
 16        0.073   0.127   0.000   0.201
 17        0.068   0.114   0.000   0.182
 18        0.069   0.115   0.000   0.184
 19        0.068   0.115   0.000   0.183
 20        0.069   0.115   0.000   0.184
 21        0.078   0.132   0.000   0.209
 22        0.077   0.130   0.000   0.207
 23        0.080   0.136   0.000   0.216
 24        0.080   0.135   0.000   0.215
 25        0.075   0.128   0.000   0.202
 26        0.074   0.127   0.000   0.201
 27        0.076   0.132   0.000   0.208
 28        0.077   0.133   0.000   0.209
 29        0.979   1.370   0.000   2.349
 30        0.979   1.369   0.000   2.348
 31        0.978   1.375   0.000   2.354
 32        0.979   1.367   0.000   2.346
 33        0.978   1.369   0.000   2.347
 34        0.977   1.374   0.000   2.351
 35        0.978   1.366   0.000   2.344
 36        0.980   1.356   0.000   2.336
 37        0.971   1.363   0.000   2.334
 38        0.971   1.362   0.000   2.333
 39        0.971   1.369   0.000   2.339
 40        0.971   1.367   0.000   2.337
 41        1.343   2.410   0.000   3.753
 42        1.343   2.418   0.000   3.760
 43        1.343   2.403   0.000   3.746
 44        1.342   2.417   0.000   3.759
 45        1.336   2.432   0.000   3.768
 46        1.337   2.430   0.000   3.767
 47        1.335   2.446   0.000   3.781
 48        1.337   2.434   0.000   3.771
 49        1.348   2.415   0.000   3.764
 50        1.348   2.416   0.000   3.765
 51        1.349   2.406   0.000   3.756
 52        1.348   2.423   0.000   3.771
 53        1.366   2.336   0.000   3.702
 54        1.365   2.337   0.000   3.703
 55        1.365   2.346   0.000   3.711
 56        1.366   2.335   0.000   3.701
 57        1.339   2.416   0.000   3.756
 58        1.339   2.417   0.000   3.756
 59        1.340   2.418   0.000   3.758
 60        1.340   2.412   0.000   3.752
 61        1.339   2.417   0.000   3.756
 62        1.338   2.427   0.000   3.766
 63        1.339   2.413   0.000   3.752
 64        1.340   2.405   0.000   3.746
 65        1.339   2.424   0.000   3.763
 66        1.338   2.427   0.000   3.766
 67        1.339   2.425   0.000   3.764
 68        1.339   2.417   0.000   3.756
 69        1.332   2.434   0.000   3.766
 70        1.333   2.432   0.000   3.765
 71        1.333   2.431   0.000   3.764
 72        1.332   2.443   0.000   3.775
 73        1.337   2.435   0.000   3.772
 74        1.336   2.436   0.000   3.772
 75        1.336   2.438   0.000   3.774
 76        1.336   2.444   0.000   3.780
 77        1.343   2.412   0.000   3.755
 78        1.343   2.406   0.000   3.750
 79        1.343   2.427   0.000   3.769
 80        1.343   2.413   0.000   3.757
 81        1.338   2.422   0.000   3.760
 82        1.338   2.430   0.000   3.767
 83        1.338   2.415   0.000   3.753
 84        1.339   2.411   0.000   3.750
------------------------------------------------
tot       72.853 126.321   0.000 199.174
 
    CHARGE:  cpu time    0.0450: real time    0.0452
    FORLOC:  cpu time    0.0350: real time    0.0347
    FORNL :  cpu time    0.2840: real time    0.2834
    STRESS:  cpu time    0.8389: real time    0.8390
    FORCOR:  cpu time    0.0970: real time    0.0971
    FORHAR:  cpu time    0.0470: real time    0.0476
    MIXING:  cpu time    0.0040: real time    0.0044
    OFIELD:  cpu time    0.0000: real time    0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   284.23137   284.23137   284.23137
  Ewald   -4103.81807 -3671.82844 -3428.34825    41.31850   -44.34372    55.75058
  Hartree  1061.62165  1217.71974  1230.50940    64.77679   -67.01689    43.15000
  E(xc)   -1200.30649 -1199.41905 -1198.84595    -0.13399     0.01312     0.33067
  Local   -3371.76670 -3924.68458 -4146.70827  -116.70710   125.75361   -98.02048
  n-local  3882.82586  3905.51873  3917.70412     0.57013    -1.38008    -2.55588
  augment  -883.33425  -881.14689  -878.37849    -0.97705     1.21777    -0.08336
  Kinetic  4329.59238  4269.25818  4216.56126    11.51155   -12.82768     2.05652
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.95425    -0.35093    -3.27481     0.35883     1.41612     0.62805
  in kB      -0.86883    -0.31952    -2.98166     0.32670     1.28935     0.57183
  external pressure =       -1.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.30 kB
  total pressure  =     -1.09 kB
  Total+kin.    -0.582      -0.040      -2.655       0.306       1.243       0.522

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1759.70
      direct lattice vectors                 reciprocal lattice vectors
    11.818269075  0.001068582 -5.082953067     0.084878391 -0.017383007  0.000609308
     2.440875430 11.819565978 -2.819567506     0.000287310  0.084709747  0.000685826
    -0.111804276 -0.102127192 12.661063605     0.034139546  0.011885877  0.079379652

  length of vectors
    12.864987250 12.393949076 12.661969111     0.086642261  0.084713011  0.087223344


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.562E+01 -.467E+01 0.852E+00   0.523E+01 0.428E+01 -.859E+00   0.416E+00 0.367E+00 0.380E-01   -.266E-03 0.585E-04 0.115E-03
   -.590E+01 -.455E+01 0.140E+01   0.545E+01 0.415E+01 -.132E+01   0.463E+00 0.386E+00 -.772E-01   -.227E-03 0.235E-03 -.577E-03
   0.622E+01 0.472E+01 -.152E+01   -.579E+01 -.436E+01 0.147E+01   -.506E+00 -.336E+00 0.771E-01   -.250E-03 -.436E-03 0.111E-03
   0.530E+01 0.464E+01 -.127E+01   -.493E+01 -.424E+01 0.123E+01   -.352E+00 -.371E+00 -.202E-02   -.485E-03 0.684E-04 0.380E-04
   -.454E+01 0.838E+00 0.116E+01   0.434E+01 -.105E+01 -.142E+01   0.172E+00 0.268E+00 0.241E+00   -.415E-03 0.256E-03 -.261E-03
   -.478E+01 0.124E+01 0.519E+00   0.458E+01 -.139E+01 -.826E+00   0.227E+00 0.155E+00 0.343E+00   -.499E-03 -.183E-03 0.161E-04
   0.526E+01 -.167E+01 -.662E+00   -.500E+01 0.179E+01 0.881E+00   -.302E+00 -.919E-01 -.311E+00   -.622E-03 0.133E-03 -.259E-03
   0.441E+01 -.136E+01 -.119E+01   -.425E+01 0.149E+01 0.144E+01   -.148E+00 -.165E+00 -.223E+00   -.137E-03 0.114E-03 -.250E-03
   -.382E+01 -.385E+01 -.432E+01   0.379E+01 0.370E+01 0.440E+01   0.469E-01 0.171E+00 -.185E-01   0.632E-04 -.230E-03 0.367E-03
   -.383E+01 -.359E+01 -.494E+01   0.379E+01 0.342E+01 0.491E+01   0.193E-01 0.188E+00 0.109E+00   0.835E-04 0.572E-03 -.821E-04
   0.383E+01 0.339E+01 0.412E+01   -.378E+01 -.325E+01 -.421E+01   -.308E-01 -.131E+00 0.961E-01   0.283E-03 -.339E-03 0.507E-03
   0.366E+01 0.338E+01 0.422E+01   -.358E+01 -.323E+01 -.432E+01   -.130E-01 -.134E+00 0.816E-01   0.107E-03 0.219E-03 -.196E-04
   0.556E+01 -.911E-01 -.607E+00   -.516E+01 0.168E+00 0.547E+00   -.393E+00 -.501E-01 0.961E-01   0.535E-03 -.226E-03 -.780E-04
   0.507E+01 0.137E+00 -.490E+00   -.469E+01 -.983E-01 0.424E+00   -.327E+00 -.106E+00 0.124E+00   0.243E-03 0.101E-03 0.453E-03
   -.525E+01 0.227E-01 0.462E+00   0.489E+01 -.115E+00 -.413E+00   0.373E+00 0.930E-01 -.125E+00   0.351E-03 -.207E-03 -.304E-03
   -.605E+01 0.981E+00 0.461E+00   0.563E+01 -.105E+01 -.433E+00   0.508E+00 -.636E-01 -.755E-01   0.303E-03 -.178E-03 0.198E-03
   -.278E+01 0.277E+01 -.102E+01   0.294E+01 -.258E+01 0.118E+01   -.117E+00 -.218E+00 -.130E+00   -.470E-03 -.303E-04 0.985E-04
   -.206E+01 0.256E+01 -.146E+01   0.225E+01 -.240E+01 0.155E+01   -.244E+00 -.199E+00 -.412E-01   0.945E-04 -.175E-04 -.145E-03
   0.305E+01 -.292E+01 0.204E+00   -.318E+01 0.273E+01 -.428E+00   0.662E-01 0.237E+00 0.284E+00   -.493E-04 -.200E-03 -.123E-03
   0.237E+01 -.283E+01 0.151E+01   -.252E+01 0.266E+01 -.162E+01   0.191E+00 0.212E+00 0.643E-01   -.239E-04 0.160E-03 0.183E-03
   -.601E+00 -.493E+01 0.294E+01   0.126E+00 0.475E+01 -.283E+01   0.479E+00 0.254E+00 -.254E-02   0.871E-04 -.375E-03 0.167E-03
   -.681E+00 -.497E+01 0.269E+01   0.216E+00 0.479E+01 -.262E+01   0.443E+00 0.247E+00 0.659E-01   0.141E-03 0.281E-03 0.308E-03
   0.157E+01 0.497E+01 -.365E+01   -.985E+00 -.479E+01 0.349E+01   -.663E+00 -.239E+00 0.216E+00   -.351E-04 0.246E-03 0.221E-04
   0.104E+01 0.545E+01 -.405E+01   -.572E+00 -.532E+01 0.388E+01   -.570E+00 -.210E+00 0.212E+00   -.464E-03 0.103E-03 0.118E-03
   -.308E+01 -.719E+00 0.454E+01   0.312E+01 0.746E+00 -.403E+01   -.427E-01 0.271E-01 -.485E+00   0.294E-03 -.940E-05 -.226E-03
   -.320E+01 -.117E+01 0.438E+01   0.320E+01 0.120E+01 -.389E+01   -.188E-03 0.106E+00 -.444E+00   0.371E-03 -.431E-03 0.123E-03
   0.320E+01 0.122E+01 -.507E+01   -.325E+01 -.121E+01 0.452E+01   0.433E-03 -.960E-01 0.608E+00   0.170E-03 0.326E-05 -.205E-03
   0.323E+01 0.104E+01 -.490E+01   -.327E+01 -.106E+01 0.437E+01   -.680E-02 -.748E-01 0.563E+00   0.571E-04 0.124E-03 -.546E-03
   0.271E+02 -.101E+02 -.544E+01   -.297E+02 0.119E+02 0.552E+01   0.260E+01 -.201E+01 0.163E+00   0.348E-02 -.140E-03 0.546E-03
   0.257E+02 -.887E+01 -.699E+01   -.283E+02 0.108E+02 0.699E+01   0.285E+01 -.181E+01 0.269E+00   -.155E-02 -.315E-02 0.245E-02
   -.264E+02 0.831E+01 0.303E+01   0.292E+02 -.104E+02 -.325E+01   -.260E+01 0.245E+01 0.427E+00   0.223E-02 0.726E-03 -.542E-02
   -.279E+02 0.124E+02 0.595E+01   0.304E+02 -.142E+02 -.618E+01   -.251E+01 0.150E+01 0.192E+00   -.470E-02 0.369E-03 0.765E-02
   -.106E+02 -.911E+01 -.128E+02   0.118E+02 0.925E+01 0.140E+02   -.117E+01 -.312E+00 -.882E+00   -.227E-02 -.347E-03 0.177E-03
   -.119E+02 -.948E+01 -.122E+02   0.128E+02 0.967E+01 0.134E+02   -.972E+00 -.194E+00 -.121E+01   -.668E-02 0.525E-02 0.119E-02
   0.133E+02 0.117E+02 0.155E+02   -.145E+02 -.118E+02 -.165E+02   0.107E+01 -.187E+00 0.421E+00   0.375E-02 -.207E-04 0.666E-02
   0.119E+02 0.794E+01 0.148E+02   -.129E+02 -.820E+01 -.160E+02   0.102E+01 0.510E+00 0.613E+00   -.176E-02 0.219E-02 -.489E-02
   0.132E+02 -.813E-01 -.112E+02   -.133E+02 0.146E+00 0.104E+02   0.248E+00 -.857E-01 0.777E+00   0.217E-03 -.132E-02 -.210E-02
   0.128E+02 -.324E+00 -.103E+02   -.128E+02 0.435E+00 0.973E+01   0.694E+00 -.115E+00 0.642E+00   -.597E-02 -.132E-02 0.180E-02
   -.190E+02 -.926E-01 0.107E+02   0.187E+02 0.783E-01 -.102E+02   0.490E+00 0.179E+00 -.737E+00   0.419E-02 -.160E-02 -.299E-02
   -.160E+02 -.199E+01 0.823E+01   0.159E+02 0.165E+01 -.757E+01   0.123E+00 0.377E+00 -.128E+00   0.426E-02 0.758E-02 -.536E-02
   0.723E+02 0.487E+02 0.647E+02   -.735E+02 -.511E+02 -.657E+02   0.121E+01 0.246E+01 0.986E+00   0.495E-02 -.529E-02 -.275E-02
   0.727E+02 0.497E+02 0.657E+02   -.739E+02 -.520E+02 -.668E+02   0.997E+00 0.221E+01 0.973E+00   -.257E-02 0.107E-01 0.453E-02
   -.718E+02 -.467E+02 -.638E+02   0.730E+02 0.492E+02 0.649E+02   -.145E+01 -.272E+01 -.115E+01   0.570E-02 -.334E-02 -.473E-02
   -.729E+02 -.485E+02 -.637E+02   0.741E+02 0.509E+02 0.648E+02   -.113E+01 -.243E+01 -.107E+01   -.383E-02 -.389E-02 0.728E-02
   0.418E+02 0.482E+01 -.735E+02   -.425E+02 -.484E+01 0.767E+02   0.694E+00 0.344E-01 -.341E+01   0.917E-03 0.663E-02 0.897E-02
   0.407E+02 0.526E+01 -.740E+02   -.413E+02 -.517E+01 0.773E+02   0.667E+00 -.159E+00 -.343E+01   0.374E-02 -.177E-03 -.747E-02
   -.428E+02 -.567E+01 0.775E+02   0.436E+02 0.568E+01 -.806E+02   -.790E+00 0.104E+00 0.291E+01   0.198E-02 -.681E-02 0.582E-02
   -.421E+02 -.504E+01 0.755E+02   0.427E+02 0.503E+01 -.786E+02   -.689E+00 0.151E-01 0.324E+01   -.451E-02 0.480E-02 -.603E-03
   0.469E+02 -.981E+02 0.273E+02   -.478E+02 0.100E+03 -.289E+02   0.880E+00 -.190E+01 0.151E+01   0.402E-03 -.321E-02 -.253E-02
   0.471E+02 -.988E+02 0.275E+02   -.480E+02 0.101E+03 -.290E+02   0.920E+00 -.178E+01 0.144E+01   -.333E-03 0.101E-01 0.151E-02
   -.479E+02 0.943E+02 -.247E+02   0.487E+02 -.963E+02 0.264E+02   -.765E+00 0.226E+01 -.188E+01   -.499E-02 0.593E-02 0.763E-02
   -.489E+02 0.101E+03 -.284E+02   0.497E+02 -.103E+03 0.299E+02   -.748E+00 0.149E+01 -.145E+01   0.291E-02 -.251E-02 -.775E-02
   -.408E+01 0.594E+02 0.529E+02   0.412E+01 -.638E+02 -.565E+02   -.754E-01 0.437E+01 0.361E+01   0.363E-02 0.164E-02 0.157E-02
   -.139E+01 0.598E+02 0.530E+02   0.137E+01 -.641E+02 -.566E+02   -.214E+00 0.422E+01 0.365E+01   0.222E-03 0.534E-02 0.150E-02
   0.275E+01 -.612E+02 -.539E+02   -.280E+01 0.656E+02 0.575E+02   0.237E+00 -.422E+01 -.351E+01   -.791E-02 -.195E-02 -.384E-02
   0.692E+01 -.597E+02 -.516E+02   -.697E+01 0.641E+02 0.552E+02   -.156E-01 -.439E+01 -.369E+01   0.396E-02 0.390E-03 0.143E-02
   -.916E+02 0.468E+02 0.329E+02   0.937E+02 -.484E+02 -.343E+02   -.207E+01 0.158E+01 0.128E+01   -.440E-02 0.470E-02 0.435E-02
   -.929E+02 0.468E+02 0.328E+02   0.950E+02 -.484E+02 -.342E+02   -.200E+01 0.153E+01 0.133E+01   0.254E-02 -.209E-02 -.321E-02
   0.937E+02 -.471E+02 -.322E+02   -.958E+02 0.487E+02 0.336E+02   0.197E+01 -.157E+01 -.130E+01   0.989E-03 0.128E-02 0.713E-02
   0.903E+02 -.452E+02 -.314E+02   -.925E+02 0.468E+02 0.328E+02   0.225E+01 -.179E+01 -.150E+01   0.912E-03 0.664E-03 -.594E-02
   0.524E+01 0.600E+01 -.101E+03   -.497E+01 -.639E+01 0.104E+03   -.281E+00 0.437E+00 -.342E+01   -.424E-02 -.120E-03 -.359E-02
   0.577E+01 0.582E+01 -.104E+03   -.548E+01 -.615E+01 0.107E+03   -.292E+00 0.350E+00 -.300E+01   -.285E-02 0.518E-02 -.746E-02
   -.465E+01 -.419E+01 0.995E+02   0.437E+01 0.455E+01 -.103E+03   0.322E+00 -.462E+00 0.373E+01   0.454E-03 0.848E-03 -.365E-02
   -.496E+01 -.495E+01 0.960E+02   0.466E+01 0.531E+01 -.994E+02   0.228E+00 -.442E+00 0.400E+01   -.401E-02 -.239E-02 0.700E-02
   -.685E+01 -.921E+02 0.106E+02   0.622E+01 0.949E+02 -.113E+02   0.649E+00 -.280E+01 0.608E+00   -.585E-02 -.632E-02 0.157E-02
   -.689E+01 -.931E+02 0.108E+02   0.622E+01 0.959E+02 -.114E+02   0.667E+00 -.270E+01 0.544E+00   -.527E-02 0.116E-02 0.262E-02
   0.726E+01 0.910E+02 -.923E+01   -.663E+01 -.938E+02 0.990E+01   -.640E+00 0.280E+01 -.661E+00   -.212E-02 -.166E-02 -.963E-03
   0.881E+01 0.904E+02 -.877E+01   -.815E+01 -.933E+02 0.944E+01   -.657E+00 0.310E+01 -.694E+00   0.904E-03 0.396E-02 0.451E-02
   0.214E+02 0.617E+00 -.923E+02   -.220E+02 -.988E+00 0.955E+02   0.694E+00 0.442E+00 -.325E+01   0.318E-02 -.382E-02 -.157E-02
   0.206E+02 -.319E+00 -.924E+02   -.212E+02 -.597E-01 0.955E+02   0.544E+00 0.450E+00 -.324E+01   -.362E-02 -.547E-02 -.661E-02
   -.227E+02 -.789E+00 0.935E+02   0.232E+02 0.120E+01 -.965E+02   -.462E+00 -.455E+00 0.313E+01   0.255E-02 0.668E-03 -.252E-02
   -.216E+02 -.202E+01 0.953E+02   0.222E+02 0.228E+01 -.983E+02   -.556E+00 -.201E+00 0.271E+01   0.799E-02 0.380E-02 0.199E-02
   0.789E+01 -.914E+02 0.405E+01   -.719E+01 0.943E+02 -.455E+01   -.804E+00 -.302E+01 0.547E+00   -.761E-02 -.331E-02 -.195E-02
   0.805E+01 -.919E+02 0.451E+01   -.741E+01 0.948E+02 -.498E+01   -.671E+00 -.296E+01 0.499E+00   0.112E-03 -.496E-03 0.283E-03
   -.900E+01 0.940E+02 -.704E+01   0.840E+01 -.968E+02 0.746E+01   0.626E+00 0.274E+01 -.486E+00   0.591E-03 -.843E-02 0.245E-02
   -.887E+01 0.952E+02 -.428E+01   0.825E+01 -.979E+02 0.477E+01   0.696E+00 0.257E+01 -.574E+00   0.354E-02 -.946E-02 -.688E-03
   -.789E+02 0.564E+02 0.426E+02   0.804E+02 -.576E+02 -.437E+02   -.166E+01 0.121E+01 0.124E+01   -.564E-02 -.368E-02 -.344E-03
   -.773E+02 0.547E+02 0.417E+02   0.788E+02 -.559E+02 -.428E+02   -.200E+01 0.133E+01 0.120E+01   -.203E-03 -.570E-02 0.250E-02
   0.814E+02 -.591E+02 -.456E+02   -.828E+02 0.602E+02 0.466E+02   0.134E+01 -.989E+00 -.770E+00   -.720E-02 0.821E-02 -.188E-03
   0.786E+02 -.572E+02 -.434E+02   -.801E+02 0.583E+02 0.445E+02   0.165E+01 -.110E+01 -.124E+01   0.115E-02 0.614E-02 0.424E-02
   0.929E+02 0.198E+02 0.439E+02   -.949E+02 -.197E+02 -.460E+02   0.173E+01 -.128E+00 0.201E+01   0.780E-02 0.154E-02 0.304E-02
   0.939E+02 0.194E+02 0.456E+02   -.958E+02 -.193E+02 -.476E+02   0.152E+01 -.166E+00 0.188E+01   0.781E-02 -.362E-03 0.429E-02
   -.917E+02 -.188E+02 -.431E+02   0.937E+02 0.188E+02 0.451E+02   -.202E+01 0.288E-02 -.208E+01   0.412E-02 -.320E-02 0.158E-02
   -.911E+02 -.186E+02 -.438E+02   0.931E+02 0.185E+02 0.459E+02   -.201E+01 0.203E+00 -.225E+01   0.227E-02 0.507E-02 -.510E-02
 -----------------------------------------------------------------------------------------------
   -.606E-02 -.429E-01 -.829E+00   0.156E-12 0.426E-13 0.107E-12   0.152E-01 0.277E-01 0.816E+00   -.740E-02 0.130E-01 0.139E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92329      5.45694      8.32360         0.022732     -0.020443      0.031528
      6.15779     11.34909      6.96037         0.014336     -0.018959      0.001493
      8.01636      0.34648     -2.18413        -0.077290      0.030661      0.020743
      9.20807      6.27580     -3.58185         0.013824      0.022886     -0.039642
      5.10189      2.75995     -1.22253        -0.026816      0.058537     -0.023802
      6.30753      8.69469     -2.63622         0.026823      0.005395      0.035614
      7.83661      3.00434      7.40483        -0.050190      0.035749     -0.091710
      9.03640      8.94462      5.96862         0.010359     -0.031700      0.032442
     10.29088      2.79426     -1.11306         0.017419      0.023894      0.056272
     11.53616      8.71142     -2.55689        -0.016878      0.009566      0.074183
      2.61359      3.01435      7.27018         0.024250      0.009964      0.005882
      3.83811      8.91734      5.87383         0.068194      0.018953     -0.019877
      0.50902      0.94630      9.15772         0.005784      0.026357      0.036251
      1.72637      6.87650      7.73629         0.055679     -0.066646      0.057659
     12.38946      4.85606     -2.94490         0.011028      0.000496     -0.076361
     13.61045     10.81691     -4.38977         0.082624     -0.137350     -0.047526
      8.39576      1.69644      4.76118         0.038935     -0.022149      0.029472
      9.64228      7.60909      3.35071        -0.057116     -0.038174      0.044442
      4.52333      4.15601      1.34737        -0.066800      0.050481      0.059693
      5.73110     10.03157     -0.00113         0.038340      0.043825     -0.049230
      4.36552      1.65024      4.25197         0.003875      0.070139      0.109684
      5.61178      7.54860      2.83371        -0.021860      0.069757      0.144635
      8.56517      4.16446      1.88610        -0.075638     -0.059539      0.056848
      9.79124     10.11898      0.46520        -0.098421     -0.078188      0.042847
     10.98156      4.14427      5.69243        -0.003376      0.054166      0.031437
     12.19130     10.00917      4.28686         0.006650      0.131773      0.043520
      1.94890      1.70973      0.43684        -0.040894     -0.088968      0.056410
      3.17700      7.61098     -0.95762        -0.050878     -0.086799      0.037457
      3.61942      5.60411      4.49007         0.035470     -0.169987      0.242608
      4.83065     11.50179      3.08428         0.257848      0.101374      0.266725
      9.29220      0.20608      1.66898         0.211347      0.390293      0.202175
     10.51903      6.13090      0.27596        -0.023663     -0.278177     -0.024933
      7.29612      5.62771      5.12220        -0.019190     -0.171696      0.344928
      8.51488     11.54122      3.71015         0.007256      0.003488      0.005385
      5.64011      0.19224      1.06205        -0.165699     -0.293103     -0.596234
      6.84806      6.08970     -0.35656         0.062742      0.247950     -0.555372
      2.73715      4.08469     10.10617         0.207531     -0.022379     -0.011735
      3.93747      9.99186      8.69590         0.702390     -0.004552      0.075661
     10.18846      1.72369     -3.93134         0.206162      0.162592     -0.192633
     11.40755      7.63577     -5.36375         0.052988      0.046087      0.524906
      2.77080      4.26310      3.21528         0.032647      0.043484     -0.056557
      3.99763     10.18355      1.79686        -0.151132     -0.110234     -0.109183
     10.16365      1.55892      2.94765        -0.216386     -0.218218     -0.105962
     11.37394      7.45552      1.56126         0.017267      0.017782      0.011908
      3.18806      5.31979      6.45843         0.010637      0.021423     -0.169881
      4.41021     11.23237      5.05459         0.039275     -0.070270     -0.183330
      9.74184      0.48818     -0.27201        -0.060792      0.108038     -0.176646
     10.95104      6.41388     -1.68136        -0.013495      0.003354      0.058113
      2.20492      1.59692      5.33732         0.048740     -0.000987     -0.067890
      3.42993      7.51274      3.92696         0.082687      0.086170     -0.106376
     10.69538      4.20133      0.86127         0.021495      0.278766     -0.158665
     11.92725     10.12953     -0.57744         0.019902     -0.272997      0.061300
      5.61550      4.79523      4.04961        -0.030029     -0.000624     -0.000672
      6.85313     10.70835      2.62993        -0.229804     -0.012240      0.049935
      7.30362      1.01061      2.11974         0.185544      0.161216      0.101136
      8.52948      6.93185      0.72512        -0.060523      0.003982     -0.076628
      8.74699      4.43522      4.31476         0.047935     -0.017301     -0.114298
      9.97167     10.35632      2.89864         0.095618     -0.042401     -0.091000
      4.19268      1.38555      1.85840        -0.106403      0.034840      0.034652
      5.38963      7.29368      0.45033         0.070834     -0.145947     -0.054161
      7.15251      5.35028      7.13279        -0.013026      0.051074     -0.185163
      8.36580     11.27576      5.70294        -0.006540      0.022266      0.106511
      5.78241      0.45254     -0.96626         0.040171     -0.099638      0.383812
      7.00183      6.36140     -2.39073        -0.067443     -0.090396      0.594726
      6.19173      1.68391      5.96552         0.010896      0.045365     -0.015709
      7.42013      7.58563      4.57058        -0.007406      0.137279     -0.096769
      6.73265      4.12761      0.19789        -0.015008     -0.022273      0.002001
      7.94980     10.03180     -1.20497         0.008855      0.200135     -0.026507
      2.86697      3.79053     -0.53252         0.055716      0.067524     -0.097770
      4.08212      9.70355     -1.94242        -0.009829      0.065449     -0.110583
     10.04924      2.01916      6.70850         0.033911     -0.043701      0.065347
     11.27794      7.90890      5.29828        -0.006918      0.060114     -0.263994
      1.76437      0.19819     11.17748        -0.111379     -0.151280      0.045335
      2.97599      6.11040      9.77248        -0.039026     -0.089714      0.035223
     11.16885      5.62155     -5.00386         0.026339     -0.058053     -0.067165
     12.38265     11.53209     -6.41707         0.082412     -0.181327     -0.085876
      4.30645      3.10676      9.15804        -0.169836      0.057514      0.116651
      5.54209      9.01207      7.76016        -0.430515      0.148271      0.116550
      8.63247      2.69576     -3.00850        -0.089730      0.112012      0.190891
      9.84039      8.61357     -4.40867         0.154987      0.004146     -0.129212
      1.00670      3.47832      9.18380        -0.198594     -0.070523     -0.021461
      2.22732      9.38442      7.77079        -0.374528     -0.097111     -0.115313
     11.93418      2.33944     -3.00394        -0.023677     -0.045184     -0.063385
     13.15295      8.23651     -4.41324        -0.041949      0.082495     -0.164986
 -----------------------------------------------------------------------------------
    total drift:                                0.001775     -0.002145      0.000790


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -369.30718111 eV

  energy  without entropy=     -369.30718111  energy(sigma->0) =     -369.30718111
 
 d Force =-0.3773026E-01[-0.438E-01,-0.316E-01]  d Energy =-0.3892314E-01 0.119E-02
 d Force =-0.2375680E+01[-0.242E+01,-0.233E+01]  d Ewald  =-0.5700946E+01 0.333E+01


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


    POTLOK:  cpu time    0.0730: real time    0.0734


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


 stress matrix after NEB project (eV)
     -0.95425      0.35883      0.62805
      0.35883     -0.35093      1.41612
      0.62805      1.41612     -3.27481
  FORCES: max atom, RMS     0.706468    0.241643
  FORCE total and by dimension    2.214698    0.702390
  Stress total and by dimension    4.100646    3.274811
           RANDOM_SEED =         582372244       1486219793

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -369.307181  see above
  kinetic energy EKIN   =         0.475587
  kin. lattice  EKIN_LAT=         0.013793  (temperature   43.52 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -368.817801 eV

  maximum distance moved by ions :      0.18E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :    43.517
 mean temperature <T/S>/<1/S>  :    43.517

    WAVPRE:  cpu time    0.0840: real time    0.1603
 FEWALD executed in parallel
    FEWALD:  cpu time    0.0050: real time    0.0048
    GENKIN:  cpu time    0.0010: real time    0.0009

 real space projection operators:
  total allocation   :      15021.59 KBytes
  max/ min on nodes  :       3758.95       3753.34

    ORTHCH:  cpu time    0.0970: real time    0.0967
 Prediction of Wavefunctions ALPHA= 1.060 BETA=-0.125
     LOOP+:  cpu time    5.7321: real time    5.8633


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


    POTLOK:  cpu time    0.0640: real time    0.0644
    SETDIJ:  cpu time    0.0060: real time    0.0055
     EDDAV:  cpu time    0.8929: real time    0.8931
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0470: real time    0.0466
    MIXING:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.0138: real time    1.0158

 eigenvalue-minimisations  :   480
 total energy-change (2. order) : 0.4491779E-01  (-0.1318764E-01)
 number of electron     352.0000001 magnetization 
 augmentation part      -42.0539658 magnetization 

 Broyden mixing:
  rms(total) = 0.18203E-01    rms(broyden)= 0.18199E-01
  rms(prec ) = 0.23570E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       283.98703132
  Ewald energy   TEWEN  =    -11198.62752825
  -Hartree energ DENC   =     -3510.59062305
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       490.71160253
  PAW double counting   =      5786.81357880    -5401.75133695
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1260.70583601
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.26226133 eV

  energy without entropy =     -369.26226133  energy(sigma->0) =     -369.26226133


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




----------------------------------------- Iteration    6(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0630: real time    0.0634
    SETDIJ:  cpu time    0.0060: real time    0.0054
    EDDIAG:  cpu time    0.1410: real time    0.1413
  RMM-DIIS:  cpu time    0.5559: real time    0.5557
    ORTHCH:  cpu time    0.0120: real time    0.0126
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0460: real time    0.0465
    MIXING:  cpu time    0.0050: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    0.8319: real time    0.8396

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.1592963E-02  (-0.3335674E-02)
 number of electron     352.0000001 magnetization 
 augmentation part      -42.0445907 magnetization 

 Broyden mixing:
  rms(total) = 0.60631E-02    rms(broyden)= 0.60607E-02
  rms(prec ) = 0.83321E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6185
  3.2075  2.3744  2.3744  2.1684  2.1202  1.8935  1.7585  1.7585  1.2899  1.2899
  1.3842  1.3842  1.0651  1.0651  0.8003  1.0012  1.0012  1.4390  1.3758

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       283.98703132
  Ewald energy   TEWEN  =    -11198.62752825
  -Hartree energ DENC   =     -3513.12611481
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       490.82465597
  PAW double counting   =      5786.64178404    -5401.57660148
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1258.28793135
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.26385430 eV

  energy without entropy =     -369.26385430  energy(sigma->0) =     -369.26385430


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




----------------------------------------- Iteration    6(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0620: real time    0.0629
    SETDIJ:  cpu time    0.0060: real time    0.0054
    EDDIAG:  cpu time    0.1420: real time    0.1418
  RMM-DIIS:  cpu time    0.5629: real time    0.5635
    ORTHCH:  cpu time    0.0130: real time    0.0126
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0470: real time    0.0470
    MIXING:  cpu time    0.0050: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    0.8399: real time    0.8478

 eigenvalue-minimisations  :   460
 total energy-change (2. order) : 0.1214823E-03  (-0.1123907E-03)
 number of electron     352.0000001 magnetization 
 augmentation part      -42.0445135 magnetization 

 Broyden mixing:
  rms(total) = 0.45843E-02    rms(broyden)= 0.45838E-02
  rms(prec ) = 0.62616E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5895
  2.3664  2.3664  1.0403  1.0403  1.2713  1.2713  1.9882  1.9882  1.9439  1.3531
  1.3531  1.6303  1.6303  1.1914  1.4083

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       283.98703132
  Ewald energy   TEWEN  =    -11198.62752825
  -Hartree energ DENC   =     -3513.07723262
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       490.82577260
  PAW double counting   =      5786.63446569    -5401.56992610
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1258.33716573
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.26373282 eV

  energy without entropy =     -369.26373282  energy(sigma->0) =     -369.26373282


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




----------------------------------------- Iteration    6(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0630: real time    0.0634
    SETDIJ:  cpu time    0.0060: real time    0.0054
    EDDIAG:  cpu time    0.1410: real time    0.1421
  RMM-DIIS:  cpu time    0.4819: real time    0.4827
    ORTHCH:  cpu time    0.0130: real time    0.0127
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0470: real time    0.0464
    MIXING:  cpu time    0.0040: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    0.7589: real time    0.7664

 eigenvalue-minimisations  :   385
 total energy-change (2. order) : 0.8784649E-04  (-0.4450910E-04)
 number of electron     352.0000001 magnetization 
 augmentation part      -42.0447271 magnetization 

 Broyden mixing:
  rms(total) = 0.14976E-02    rms(broyden)= 0.14975E-02
  rms(prec ) = 0.20014E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5768
  2.3564  2.3564  2.0713  1.9383  1.9383  1.9388  1.3422  1.3422  1.5774  1.5774
  1.0869  1.0869  1.0675  1.0675  1.3160  1.1661

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       283.98703132
  Ewald energy   TEWEN  =    -11198.62752825
  -Hartree energ DENC   =     -3512.98718256
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       490.81934146
  PAW double counting   =      5786.72892640    -5401.66594611
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1258.41913750
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.26364497 eV

  energy without entropy =     -369.26364497  energy(sigma->0) =     -369.26364497


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




----------------------------------------- Iteration    6(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0620: real time    0.0631
    SETDIJ:  cpu time    0.0060: real time    0.0054
    EDDIAG:  cpu time    0.1420: real time    0.1425
  RMM-DIIS:  cpu time    0.3489: real time    0.3495
    ORTHCH:  cpu time    0.0130: real time    0.0127
       DOS:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.5749: real time    0.5831

 eigenvalue-minimisations  :   268
 total energy-change (2. order) : 0.7062155E-05  (-0.3893447E-05)
 number of electron     352.0000001 magnetization 
 augmentation part      -42.0447271 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       283.98703132
  Ewald energy   TEWEN  =    -11198.62752825
  -Hartree energ DENC   =     -3513.02752743
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       490.82159268
  PAW double counting   =      5786.61768721    -5401.55262383
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1258.38311988
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.26363791 eV

  energy without entropy =     -369.26363791  energy(sigma->0) =     -369.26363791


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




 average (electrostatic) potential at core
  the test charge radii are     0.9748  0.9587  0.9698
  (the norm of the test charge is              1.0000)
       1 -27.4005       2 -27.4269       3 -27.4684       4 -27.4147       5 -27.3449
       6 -27.2921       7 -27.2948       8 -27.3923       9 -27.4134      10 -27.3795
      11 -27.3235      12 -27.3896      13 -27.4683      14 -27.5026      15 -27.4555
      16 -27.5000      17 -27.9311      18 -27.9653      19 -27.9471      20 -27.9445
      21 -27.6732      22 -27.7371      23 -27.6458      24 -27.6765      25 -27.4699
      26 -27.5818      27 -27.4674      28 -27.4316      29 -88.1560      30 -88.1461
      31 -88.2209      32 -88.2044      33 -88.3426      34 -88.3466      35 -88.3996
      36 -88.4225      37 -88.0051      38 -88.0555      39 -88.0094      40 -87.9983
      41 -88.6546      42 -88.6926      43 -88.6421      44 -88.7108      45 -88.5702
      46 -88.5898      47 -88.6730      48 -88.6325      49 -88.4995      50 -88.5496
      51 -88.5351      52 -88.6196      53 -89.7494      54 -89.7143      55 -89.8879
      56 -89.8023      57 -88.8714      58 -88.8851      59 -88.9282      60 -88.9573
      61 -88.6723      62 -88.7318      63 -88.6962      64 -88.7055      65 -88.8345
      66 -88.8732      67 -88.9364      68 -88.8393      69 -88.4871      70 -88.4941
      71 -88.4235      72 -88.5591      73 -88.3959      74 -88.3594      75 -88.3396
      76 -88.4255      77 -88.3979      78 -88.3879      79 -88.4609      80 -88.4077
      81 -88.4859      82 -88.6242      83 -88.4792      84 -88.4372
 
 
 
 E-fermi :   1.9292     XC(G=0):  -8.1071     alpha+bet : -8.9526


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.7020      2.00000
      2     -13.6020      2.00000
      3     -13.5744      2.00000
      4     -13.5579      2.00000
      5     -13.0100      2.00000
      6     -12.9854      2.00000
      7     -12.9667      2.00000
      8     -12.9528      2.00000
      9     -12.9367      2.00000
     10     -12.9320      2.00000
     11     -12.9162      2.00000
     12     -12.8820      2.00000
     13     -10.9513      2.00000
     14     -10.8423      2.00000
     15     -10.8262      2.00000
     16     -10.8001      2.00000
     17     -10.5533      2.00000
     18     -10.5104      2.00000
     19     -10.4657      2.00000
     20     -10.4493      2.00000
     21     -10.4315      2.00000
     22     -10.3795      2.00000
     23     -10.3419      2.00000
     24     -10.3379      2.00000
     25     -10.2936      2.00000
     26     -10.2580      2.00000
     27     -10.2315      2.00000
     28     -10.2256      2.00000
     29     -10.2134      2.00000
     30     -10.2047      2.00000
     31     -10.1689      2.00000
     32     -10.1349      2.00000
     33     -10.0959      2.00000
     34     -10.0808      2.00000
     35     -10.0613      2.00000
     36     -10.0276      2.00000
     37     -10.0206      2.00000
     38      -9.9947      2.00000
     39      -9.9746      2.00000
     40      -9.9120      2.00000
     41      -9.8827      2.00000
     42      -9.8799      2.00000
     43      -9.8611      2.00000
     44      -9.8385      2.00000
     45      -6.8479      2.00000
     46      -6.8047      2.00000
     47      -6.7282      2.00000
     48      -6.5814      2.00000
     49      -6.1985      2.00000
     50      -5.8401      2.00000
     51      -5.7559      2.00000
     52      -5.7430      2.00000
     53      -5.7180      2.00000
     54      -5.6995      2.00000
     55      -5.6424      2.00000
     56      -5.5546      2.00000
     57      -3.9335      2.00000
     58      -3.8586      2.00000
     59      -3.8347      2.00000
     60      -3.7199      2.00000
     61      -3.4472      2.00000
     62      -3.2915      2.00000
     63      -3.2645      2.00000
     64      -3.2196      2.00000
     65      -3.2094      2.00000
     66      -3.1227      2.00000
     67      -3.0878      2.00000
     68      -3.0363      2.00000
     69      -2.9958      2.00000
     70      -2.9189      2.00000
     71      -2.9019      2.00000
     72      -2.8096      2.00000
     73      -2.8008      2.00000
     74      -2.7871      2.00000
     75      -2.7012      2.00000
     76      -2.6885      2.00000
     77      -2.6751      2.00000
     78      -2.6142      2.00000
     79      -2.5937      2.00000
     80      -2.5379      2.00000
     81      -2.4992      2.00000
     82      -2.4530      2.00000
     83      -2.4438      2.00000
     84      -2.4051      2.00000
     85      -2.3798      2.00000
     86      -2.3352      2.00000
     87      -2.2837      2.00000
     88      -2.2444      2.00000
     89      -2.2180      2.00000
     90      -2.0960      2.00000
     91      -2.0411      2.00000
     92      -2.0280      2.00000
     93      -1.1390      2.00000
     94      -1.0548      2.00000
     95      -0.8822      2.00000
     96      -0.8639      2.00000
     97      -0.7806      2.00000
     98      -0.7511      2.00000
     99      -0.7336      2.00000
    100      -0.6785      2.00000
    101      -0.6689      2.00000
    102      -0.6549      2.00000
    103      -0.6048      2.00000
    104      -0.5129      2.00000
    105      -0.4836      2.00000
    106      -0.4503      2.00000
    107      -0.4235      2.00000
    108      -0.3828      2.00000
    109      -0.3397      2.00000
    110      -0.3165      2.00000
    111      -0.3069      2.00000
    112      -0.1936      2.00000
    113      -0.1763      2.00000
    114      -0.1642      2.00000
    115      -0.1440      2.00000
    116      -0.1089      2.00000
    117      -0.0817      2.00000
    118      -0.0592      2.00000
    119      -0.0492      2.00000
    120      -0.0254      2.00000
    121       0.0263      2.00000
    122       0.0324      2.00000
    123       0.1396      2.00000
    124       0.1664      2.00000
    125       0.1739      2.00000
    126       0.1854      2.00000
    127       0.2351      2.00000
    128       0.2436      2.00000
    129       0.2697      2.00000
    130       0.2937      2.00000
    131       0.3146      2.00000
    132       0.3627      2.00000
    133       0.3692      2.00000
    134       0.3886      2.00000
    135       0.4300      2.00000
    136       0.4590      2.00000
    137       0.4727      2.00000
    138       0.4945      2.00000
    139       0.5086      2.00000
    140       0.5625      2.00000
    141       0.5768      2.00000
    142       0.5907      2.00000
    143       0.6258      2.00000
    144       0.6559      2.00000
    145       0.6785      2.00000
    146       0.7204      2.00000
    147       0.7584      2.00000
    148       0.7601      2.00000
    149       0.7832      2.00000
    150       0.7940      2.00000
    151       0.8411      2.00000
    152       0.8804      2.00000
    153       0.9262      2.00000
    154       0.9707      2.00000
    155       0.9917      2.00000
    156       0.9988      2.00000
    157       1.0262      2.00000
    158       1.0428      2.00000
    159       1.0579      2.00000
    160       1.0728      2.00000
    161       1.0943      2.00000
    162       1.1569      2.00000
    163       1.1705      2.00000
    164       1.1893      2.00000
    165       1.2667      2.00000
    166       1.2784      2.00000
    167       1.3004      2.00000
    168       1.3092      2.00000
    169       1.3585      2.00000
    170       1.3808      2.00000
    171       1.4086      2.00000
    172       1.5022      2.00000
    173       1.5287      2.00000
    174       1.5461      2.00000
    175       1.6473      2.00000
    176       1.6800      2.00000
    177       4.1681      0.00000
    178       4.2045      0.00000
    179       4.3118      0.00000
    180       4.4932      0.00000
    181       4.5328      0.00000
    182       4.5676      0.00000
    183       4.5967      0.00000
    184       4.8643      0.00000
    185       4.9026      0.00000
    186       4.9711      0.00000
    187       4.9833      0.00000
    188       5.1535      0.00000
    189       5.1682      0.00000
    190       5.2068      0.00000
    191       5.3034      0.00000
    192       5.3139      0.00000
    193       5.3443      0.00000
    194       5.5406      0.00000
    195       5.5552      0.00000
    196       5.5923      0.00000
    197       5.6476      0.00000
    198       5.7533      0.00000
    199       5.7825      0.00000
    200       5.7955      0.00000
    201       5.8721      0.00000
    202       5.8885      0.00000
    203       5.9348      0.00000
    204       5.9399      0.00000
    205       5.9714      0.00000
    206       6.0720      0.00000
    207       6.0854      0.00000
    208       6.1438      0.00000
    209       6.1995      0.00000
    210       6.2268      0.00000
    211       6.3761      0.00000
    212       6.3966      0.00000
    213       6.4201      0.00000
    214       6.4719      0.00000
    215       6.5201      0.00000
    216       6.5966      0.00000
    217       6.6177      0.00000
    218       6.7531      0.00000
    219       6.7785      0.00000
    220       6.8266      0.00000
    221       6.9099      0.00000
    222       6.9435      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
  1.165  -0.036   0.002   0.000   0.002
 -0.036  -0.055  -0.000  -0.000  -0.000
  0.002  -0.000  -0.399  -0.000  -0.000
  0.000  -0.000  -0.000  -0.398  -0.000
  0.002  -0.000  -0.000  -0.000  -0.399
 total augmentation occupancy for first ion, spin component:           1
  0.560  -0.060  -0.027  -0.004  -0.031
 -0.060   0.007   0.004   0.000   0.004
 -0.027   0.004   0.044   0.001  -0.003
 -0.004   0.000   0.001   0.057  -0.013
 -0.031   0.004  -0.003  -0.013   0.071


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.069   0.124   0.000   0.193
  2        0.069   0.125   0.000   0.194
  3        0.070   0.126   0.000   0.195
  4        0.070   0.125   0.000   0.195
  5        0.082   0.149   0.000   0.231
  6        0.083   0.150   0.000   0.233
  7        0.083   0.151   0.000   0.234
  8        0.081   0.146   0.000   0.228
  9        0.076   0.134   0.000   0.210
 10        0.077   0.136   0.000   0.213
 11        0.077   0.136   0.000   0.213
 12        0.077   0.135   0.000   0.211
 13        0.073   0.126   0.000   0.199
 14        0.073   0.127   0.000   0.200
 15        0.073   0.127   0.000   0.200
 16        0.073   0.128   0.000   0.201
 17        0.068   0.113   0.000   0.181
 18        0.069   0.116   0.000   0.185
 19        0.069   0.115   0.000   0.183
 20        0.069   0.115   0.000   0.184
 21        0.078   0.131   0.000   0.209
 22        0.077   0.129   0.000   0.205
 23        0.080   0.137   0.000   0.217
 24        0.080   0.136   0.000   0.215
 25        0.074   0.127   0.000   0.201
 26        0.074   0.126   0.000   0.200
 27        0.076   0.132   0.000   0.208
 28        0.077   0.133   0.000   0.210
 29        0.979   1.369   0.000   2.348
 30        0.979   1.369   0.000   2.349
 31        0.978   1.376   0.000   2.354
 32        0.979   1.367   0.000   2.346
 33        0.978   1.369   0.000   2.348
 34        0.977   1.375   0.000   2.352
 35        0.978   1.366   0.000   2.344
 36        0.980   1.354   0.000   2.335
 37        0.971   1.364   0.000   2.335
 38        0.971   1.361   0.000   2.333
 39        0.971   1.369   0.000   2.339
 40        0.971   1.366   0.000   2.337
 41        1.343   2.409   0.000   3.753
 42        1.343   2.420   0.000   3.763
 43        1.343   2.402   0.000   3.745
 44        1.342   2.418   0.000   3.760
 45        1.336   2.431   0.000   3.768
 46        1.337   2.430   0.000   3.767
 47        1.335   2.447   0.000   3.782
 48        1.337   2.434   0.000   3.771
 49        1.348   2.413   0.000   3.762
 50        1.348   2.414   0.000   3.763
 51        1.350   2.406   0.000   3.755
 52        1.348   2.425   0.000   3.773
 53        1.366   2.335   0.000   3.701
 54        1.365   2.336   0.000   3.702
 55        1.365   2.348   0.000   3.713
 56        1.366   2.334   0.000   3.700
 57        1.339   2.416   0.000   3.755
 58        1.339   2.417   0.000   3.755
 59        1.340   2.418   0.000   3.758
 60        1.340   2.411   0.000   3.751
 61        1.339   2.416   0.000   3.755
 62        1.338   2.427   0.000   3.766
 63        1.339   2.411   0.000   3.750
 64        1.340   2.404   0.000   3.744
 65        1.339   2.425   0.000   3.764
 66        1.338   2.428   0.000   3.767
 67        1.339   2.424   0.000   3.764
 68        1.340   2.415   0.000   3.755
 69        1.332   2.436   0.000   3.768
 70        1.332   2.433   0.000   3.766
 71        1.333   2.430   0.000   3.763
 72        1.332   2.446   0.000   3.778
 73        1.337   2.434   0.000   3.771
 74        1.336   2.435   0.000   3.771
 75        1.337   2.437   0.000   3.773
 76        1.336   2.445   0.000   3.781
 77        1.343   2.411   0.000   3.754
 78        1.344   2.403   0.000   3.747
 79        1.342   2.427   0.000   3.770
 80        1.343   2.411   0.000   3.754
 81        1.338   2.424   0.000   3.762
 82        1.338   2.432   0.000   3.770
 83        1.338   2.413   0.000   3.752
 84        1.339   2.409   0.000   3.748
------------------------------------------------
tot       72.851 126.304   0.000 199.156
 
    CHARGE:  cpu time    0.0450: real time    0.0452
    FORLOC:  cpu time    0.0360: real time    0.0351
    FORNL :  cpu time    0.2830: real time    0.2833
    STRESS:  cpu time    0.8399: real time    0.8403
    FORCOR:  cpu time    0.0970: real time    0.0974
    FORHAR:  cpu time    0.0470: real time    0.0476
    MIXING:  cpu time    0.0050: real time    0.0042
    OFIELD:  cpu time    0.0000: real time    0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   283.98703   283.98703   283.98703
  Ewald   -4103.94300 -3669.43513 -3425.32846    43.94082   -46.24833    61.50862
  Hartree  1061.61601  1219.53073  1231.86159    65.78916   -67.88742    44.83900
  E(xc)   -1200.23909 -1199.34545 -1198.77618    -0.14064     0.01355     0.32941
  Local   -3371.25443 -3928.50711 -4150.61177  -120.34522   128.42576  -105.09371
  n-local  3882.62689  3905.27553  3917.68731     0.88862    -1.42015    -2.12536
  augment  -883.33109  -881.14465  -878.38369    -1.00890     1.20662    -0.07288
  Kinetic  4329.26020  4268.93033  4216.12678    11.65214   -12.68041     1.45009
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.27747    -0.70873    -3.43739     0.77598     1.40961     0.83516
  in kB      -1.16212    -0.64473    -3.12700     0.70591     1.28233     0.75975
  external pressure =       -1.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.31 kB
  total pressure  =     -1.34 kB
  Total+kin.    -0.842      -0.352      -2.824       0.701       1.240       0.749

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1761.21
      direct lattice vectors                 reciprocal lattice vectors
    11.822798654 -0.009104220 -5.084763669     0.084830869 -0.017373274  0.000608967
     2.440899927 11.819772266 -2.817094823     0.000360400  0.084693153  0.000686338
    -0.111835677 -0.102155875 12.664619521     0.034139217  0.011863732  0.079357294

  length of vectors
    12.869866840 12.393588347 12.665525282     0.086593752  0.084696701  0.087199853


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.553E+01 -.462E+01 0.774E+00   0.515E+01 0.424E+01 -.791E+00   0.407E+00 0.356E+00 0.554E-01   0.311E-03 -.169E-04 -.223E-03
   -.598E+01 -.450E+01 0.147E+01   0.552E+01 0.409E+01 -.138E+01   0.482E+00 0.379E+00 -.915E-01   0.155E-03 -.208E-03 -.951E-04
   0.630E+01 0.469E+01 -.157E+01   -.588E+01 -.433E+01 0.151E+01   -.522E+00 -.323E+00 0.869E-01   0.299E-03 -.115E-03 -.129E-03
   0.525E+01 0.463E+01 -.136E+01   -.489E+01 -.423E+01 0.132E+01   -.349E+00 -.374E+00 0.100E-01   0.751E-04 -.659E-04 -.434E-03
   -.452E+01 0.743E+00 0.124E+01   0.433E+01 -.966E+00 -.150E+01   0.164E+00 0.293E+00 0.234E+00   -.196E-04 -.476E-04 0.122E-04
   -.485E+01 0.126E+01 0.401E+00   0.465E+01 -.141E+01 -.725E+00   0.238E+00 0.142E+00 0.369E+00   0.195E-03 -.392E-04 -.274E-03
   0.529E+01 -.162E+01 -.694E+00   -.503E+01 0.175E+01 0.909E+00   -.308E+00 -.993E-01 -.304E+00   0.861E-04 0.152E-03 -.607E-04
   0.431E+01 -.132E+01 -.129E+01   -.416E+01 0.146E+01 0.155E+01   -.128E+00 -.175E+00 -.201E+00   0.129E-03 -.384E-03 0.107E-03
   -.386E+01 -.395E+01 -.429E+01   0.383E+01 0.380E+01 0.437E+01   0.607E-01 0.183E+00 -.186E-01   0.289E-04 -.592E-04 -.359E-03
   -.384E+01 -.359E+01 -.506E+01   0.380E+01 0.340E+01 0.500E+01   0.183E-01 0.194E+00 0.137E+00   -.491E-04 0.519E-04 -.177E-03
   0.386E+01 0.346E+01 0.427E+01   -.381E+01 -.332E+01 -.435E+01   -.353E-01 -.145E+00 0.780E-01   0.187E-03 0.106E-03 -.517E-04
   0.364E+01 0.338E+01 0.416E+01   -.355E+01 -.323E+01 -.428E+01   -.925E-02 -.135E+00 0.974E-01   0.210E-03 -.613E-04 -.144E-03
   0.562E+01 -.124E+00 -.646E+00   -.522E+01 0.199E+00 0.585E+00   -.392E+00 -.415E-01 0.968E-01   0.136E-04 0.143E-05 0.880E-04
   0.504E+01 0.240E+00 -.433E+00   -.465E+01 -.206E+00 0.368E+00   -.317E+00 -.124E+00 0.118E+00   -.156E-03 0.553E-04 0.141E-03
   -.519E+01 -.339E-01 0.449E+00   0.483E+01 -.622E-01 -.400E+00   0.362E+00 0.103E+00 -.130E+00   -.138E-03 -.140E-03 -.188E-03
   -.628E+01 0.119E+01 0.416E+00   0.584E+01 -.126E+01 -.399E+00   0.551E+00 -.940E-01 -.604E-01   -.257E-03 0.642E-04 -.149E-03
   -.284E+01 0.276E+01 -.975E+00   0.300E+01 -.257E+01 0.114E+01   -.122E+00 -.219E+00 -.130E+00   -.210E-03 0.126E-03 0.118E-03
   -.196E+01 0.252E+01 -.148E+01   0.215E+01 -.237E+01 0.155E+01   -.269E+00 -.195E+00 -.272E-01   0.436E-04 0.176E-04 0.602E-03
   0.315E+01 -.299E+01 -.724E-01   -.328E+01 0.280E+01 -.175E+00   0.589E-01 0.245E+00 0.323E+00   -.177E-03 -.113E-03 0.850E-04
   0.234E+01 -.285E+01 0.159E+01   -.249E+01 0.268E+01 -.169E+01   0.205E+00 0.211E+00 0.474E-01   -.556E-04 0.731E-04 0.975E-04
   -.471E+00 -.494E+01 0.282E+01   -.950E-03 0.476E+01 -.272E+01   0.459E+00 0.255E+00 0.233E-01   0.336E-03 0.968E-04 -.289E-04
   -.567E+00 -.496E+01 0.259E+01   0.111E+00 0.479E+01 -.253E+01   0.413E+00 0.243E+00 0.978E-01   0.590E-04 0.137E-03 0.310E-03
   0.174E+01 0.496E+01 -.378E+01   -.113E+01 -.477E+01 0.360E+01   -.707E+00 -.240E+00 0.254E+00   0.386E-04 -.113E-03 0.161E-03
   0.103E+01 0.554E+01 -.419E+01   -.571E+00 -.542E+01 0.402E+01   -.574E+00 -.205E+00 0.225E+00   0.111E-03 0.144E-03 -.480E-04
   -.317E+01 -.658E+00 0.461E+01   0.321E+01 0.686E+00 -.408E+01   -.306E-01 0.195E-01 -.491E+00   -.520E-04 0.443E-03 0.361E-03
   -.328E+01 -.122E+01 0.430E+01   0.328E+01 0.125E+01 -.382E+01   0.124E-01 0.117E+00 -.415E+00   -.294E-03 -.921E-04 0.287E-03
   0.336E+01 0.135E+01 -.513E+01   -.339E+01 -.133E+01 0.457E+01   -.185E-01 -.121E+00 0.618E+00   -.234E-03 0.244E-03 0.135E-03
   0.332E+01 0.107E+01 -.496E+01   -.336E+01 -.109E+01 0.443E+01   -.192E-01 -.789E-01 0.571E+00   -.457E-03 -.127E-03 0.109E-03
   0.269E+02 -.103E+02 -.530E+01   -.295E+02 0.121E+02 0.538E+01   0.261E+01 -.196E+01 0.176E+00   -.148E-03 -.195E-02 0.276E-02
   0.250E+02 -.895E+01 -.742E+01   -.277E+02 0.109E+02 0.736E+01   0.295E+01 -.169E+01 0.329E+00   0.530E-03 -.323E-02 0.342E-03
   -.262E+02 0.765E+01 0.257E+01   0.290E+02 -.977E+01 -.281E+01   -.262E+01 0.259E+01 0.462E+00   -.234E-02 -.289E-02 -.251E-03
   -.283E+02 0.129E+02 0.613E+01   0.308E+02 -.146E+02 -.635E+01   -.249E+01 0.144E+01 0.206E+00   0.421E-03 -.633E-03 -.469E-02
   -.104E+02 -.887E+01 -.129E+02   0.116E+02 0.901E+01 0.141E+02   -.117E+01 -.369E+00 -.838E+00   -.235E-04 0.362E-02 0.190E-02
   -.118E+02 -.903E+01 -.121E+02   0.127E+02 0.928E+01 0.133E+02   -.906E+00 -.289E+00 -.125E+01   0.944E-03 0.157E-02 -.548E-03
   0.138E+02 0.122E+02 0.160E+02   -.151E+02 -.124E+02 -.170E+02   0.995E+00 -.265E+00 0.298E+00   0.183E-02 0.816E-03 0.118E-03
   0.119E+02 0.767E+01 0.145E+02   -.128E+02 -.795E+01 -.158E+02   0.984E+00 0.546E+00 0.653E+00   0.599E-03 -.711E-03 -.200E-02
   0.126E+02 -.547E+00 -.115E+02   -.127E+02 0.565E+00 0.106E+02   0.344E+00 -.189E-01 0.832E+00   -.220E-02 0.152E-02 0.318E-02
   0.123E+02 -.558E+00 -.995E+01   -.123E+02 0.670E+00 0.941E+01   0.864E+00 -.109E+00 0.600E+00   0.258E-02 0.598E-03 0.726E-03
   -.195E+02 0.398E-01 0.108E+02   0.192E+02 -.957E-02 -.103E+02   0.542E+00 0.188E+00 -.769E+00   0.153E-03 -.168E-02 0.259E-02
   -.160E+02 -.198E+01 0.746E+01   0.159E+02 0.163E+01 -.682E+01   0.110E+00 0.393E+00 0.452E-01   -.115E-02 -.285E-02 -.478E-02
   0.722E+02 0.487E+02 0.646E+02   -.734E+02 -.511E+02 -.656E+02   0.122E+01 0.246E+01 0.971E+00   -.412E-02 -.120E-02 -.434E-03
   0.730E+02 0.501E+02 0.664E+02   -.741E+02 -.524E+02 -.675E+02   0.934E+00 0.209E+01 0.935E+00   -.734E-03 -.303E-02 0.201E-02
   -.717E+02 -.465E+02 -.639E+02   0.730E+02 0.490E+02 0.650E+02   -.151E+01 -.276E+01 -.116E+01   -.208E-02 0.344E-02 0.216E-02
   -.732E+02 -.486E+02 -.638E+02   0.744E+02 0.511E+02 0.649E+02   -.110E+01 -.242E+01 -.107E+01   0.657E-03 0.281E-02 0.107E-02
   0.418E+02 0.470E+01 -.732E+02   -.425E+02 -.471E+01 0.765E+02   0.691E+00 0.443E-01 -.344E+01   0.208E-02 -.148E-02 -.509E-02
   0.404E+02 0.519E+01 -.742E+02   -.410E+02 -.508E+01 0.774E+02   0.639E+00 -.197E+00 -.342E+01   0.138E-02 -.879E-03 0.243E-02
   -.430E+02 -.580E+01 0.776E+02   0.437E+02 0.581E+01 -.807E+02   -.824E+00 0.118E+00 0.289E+01   -.593E-03 0.158E-02 -.592E-02
   -.421E+02 -.504E+01 0.757E+02   0.428E+02 0.504E+01 -.789E+02   -.666E+00 -.125E-01 0.324E+01   -.820E-03 -.287E-02 0.415E-02
   0.466E+02 -.980E+02 0.271E+02   -.475E+02 0.999E+02 -.287E+02   0.928E+00 -.195E+01 0.155E+01   -.111E-02 0.244E-02 0.427E-03
   0.470E+02 -.984E+02 0.273E+02   -.478E+02 0.100E+03 -.289E+02   0.971E+00 -.184E+01 0.144E+01   -.734E-03 0.347E-02 -.158E-02
   -.481E+02 0.938E+02 -.244E+02   0.488E+02 -.958E+02 0.261E+02   -.719E+00 0.229E+01 -.195E+01   -.136E-02 -.161E-02 -.372E-02
   -.491E+02 0.102E+03 -.287E+02   0.499E+02 -.104E+03 0.302E+02   -.732E+00 0.141E+01 -.139E+01   -.368E-02 0.284E-02 -.218E-02
   -.371E+01 0.592E+02 0.529E+02   0.376E+01 -.636E+02 -.565E+02   -.887E-01 0.439E+01 0.362E+01   0.137E-02 0.495E-03 0.227E-02
   -.844E+00 0.599E+02 0.530E+02   0.810E+00 -.641E+02 -.566E+02   -.220E+00 0.419E+01 0.367E+01   -.915E-03 -.132E-02 0.102E-02
   0.155E+01 -.616E+02 -.543E+02   -.160E+01 0.660E+02 0.579E+02   0.311E+00 -.420E+01 -.347E+01   -.292E-02 0.348E-03 -.615E-03
   0.749E+01 -.596E+02 -.514E+02   -.753E+01 0.640E+02 0.550E+02   -.613E-01 -.442E+01 -.371E+01   0.223E-02 -.554E-03 -.126E-02
   -.915E+02 0.471E+02 0.331E+02   0.936E+02 -.487E+02 -.345E+02   -.207E+01 0.158E+01 0.126E+01   0.229E-02 -.161E-02 -.320E-04
   -.928E+02 0.468E+02 0.327E+02   0.949E+02 -.484E+02 -.341E+02   -.203E+01 0.154E+01 0.136E+01   0.232E-02 0.109E-02 0.979E-03
   0.941E+02 -.473E+02 -.322E+02   -.961E+02 0.489E+02 0.336E+02   0.197E+01 -.157E+01 -.131E+01   0.108E-02 0.641E-03 -.295E-04
   0.898E+02 -.451E+02 -.313E+02   -.920E+02 0.467E+02 0.328E+02   0.229E+01 -.183E+01 -.152E+01   -.276E-02 0.121E-02 0.258E-03
   0.532E+01 0.615E+01 -.100E+03   -.506E+01 -.656E+01 0.104E+03   -.281E+00 0.461E+00 -.346E+01   0.869E-03 0.289E-02 0.151E-02
   0.589E+01 0.583E+01 -.105E+03   -.560E+01 -.615E+01 0.108E+03   -.311E+00 0.339E+00 -.296E+01   0.295E-03 -.267E-03 0.297E-02
   -.452E+01 -.383E+01 0.992E+02   0.423E+01 0.420E+01 -.103E+03   0.335E+00 -.474E+00 0.381E+01   0.308E-02 -.147E-02 0.212E-02
   -.506E+01 -.487E+01 0.956E+02   0.476E+01 0.523E+01 -.990E+02   0.228E+00 -.438E+00 0.403E+01   0.998E-03 -.807E-03 -.704E-03
   -.676E+01 -.925E+02 0.109E+02   0.613E+01 0.953E+02 -.115E+02   0.647E+00 -.275E+01 0.597E+00   0.723E-03 0.755E-03 -.140E-02
   -.680E+01 -.935E+02 0.110E+02   0.611E+01 0.964E+02 -.117E+02   0.692E+00 -.265E+01 0.523E+00   0.113E-02 -.717E-03 0.434E-02
   0.723E+01 0.906E+02 -.919E+01   -.662E+01 -.934E+02 0.986E+01   -.629E+00 0.282E+01 -.673E+00   0.597E-03 -.228E-03 0.628E-03
   0.919E+01 0.902E+02 -.857E+01   -.852E+01 -.931E+02 0.925E+01   -.656E+00 0.316E+01 -.709E+00   0.145E-02 0.187E-02 -.223E-02
   0.216E+02 0.587E+00 -.923E+02   -.222E+02 -.996E+00 0.955E+02   0.696E+00 0.491E+00 -.326E+01   -.601E-02 0.277E-02 -.352E-02
   0.206E+02 -.534E+00 -.926E+02   -.211E+02 0.121E+00 0.957E+02   0.521E+00 0.487E+00 -.321E+01   -.182E-02 0.180E-02 0.121E-03
   -.230E+02 -.803E+00 0.935E+02   0.235E+02 0.125E+01 -.966E+02   -.430E+00 -.498E+00 0.314E+01   0.119E-02 0.138E-02 0.184E-02
   -.216E+02 -.235E+01 0.961E+02   0.221E+02 0.261E+01 -.991E+02   -.538E+00 -.182E+00 0.258E+01   -.271E-02 -.143E-02 0.356E-02
   0.788E+01 -.911E+02 0.388E+01   -.719E+01 0.940E+02 -.439E+01   -.824E+00 -.305E+01 0.563E+00   0.309E-02 -.654E-03 0.423E-03
   0.819E+01 -.916E+02 0.447E+01   -.755E+01 0.945E+02 -.494E+01   -.660E+00 -.300E+01 0.502E+00   -.298E-02 -.239E-02 0.326E-02
   -.924E+01 0.938E+02 -.739E+01   0.865E+01 -.966E+02 0.781E+01   0.620E+00 0.277E+01 -.497E+00   0.757E-03 0.152E-02 -.473E-02
   -.893E+01 0.955E+02 -.389E+01   0.831E+01 -.982E+02 0.437E+01   0.703E+00 0.253E+01 -.590E+00   -.138E-02 0.465E-02 0.624E-03
   -.790E+02 0.563E+02 0.427E+02   0.805E+02 -.575E+02 -.438E+02   -.164E+01 0.124E+01 0.127E+01   0.711E-03 0.659E-03 -.187E-02
   -.766E+02 0.541E+02 0.414E+02   0.782E+02 -.553E+02 -.425E+02   -.212E+01 0.140E+01 0.121E+01   0.216E-02 -.266E-03 -.297E-03
   0.815E+02 -.594E+02 -.458E+02   -.829E+02 0.605E+02 0.467E+02   0.133E+01 -.101E+01 -.734E+00   0.501E-02 -.170E-02 0.112E-02
   0.782E+02 -.570E+02 -.433E+02   -.797E+02 0.581E+02 0.444E+02   0.169E+01 -.113E+01 -.129E+01   -.334E-02 0.380E-03 -.290E-02
   0.938E+02 0.200E+02 0.442E+02   -.957E+02 -.200E+02 -.462E+02   0.163E+01 -.157E+00 0.199E+01   0.161E-02 0.147E-02 0.356E-02
   0.945E+02 0.194E+02 0.462E+02   -.964E+02 -.193E+02 -.482E+02   0.142E+01 -.178E+00 0.184E+01   -.503E-02 -.130E-02 -.771E-03
   -.916E+02 -.187E+02 -.429E+02   0.936E+02 0.187E+02 0.449E+02   -.205E+01 -.195E-01 -.209E+01   -.152E-02 0.138E-02 -.871E-03
   -.909E+02 -.184E+02 -.437E+02   0.929E+02 0.182E+02 0.458E+02   -.205E+01 0.217E+00 -.230E+01   0.162E-02 -.488E-03 -.125E-02
 -----------------------------------------------------------------------------------------------
   -.108E+00 0.582E-01 -.109E+01   0.568E-13 -.178E-13 0.142E-12   0.107E+00 -.667E-01 0.111E+01   -.654E-02 0.990E-02 0.105E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92475      5.46261      8.32223         0.021291     -0.026643      0.037696
      6.15799     11.34776      6.96914         0.026805     -0.025979     -0.000030
      8.02301      0.33426     -2.18629        -0.093746      0.040545      0.027497
      9.20967      6.26982     -3.58522         0.012368      0.023695     -0.038701
      5.10287      2.74920     -1.22273        -0.026819      0.069328     -0.031302
      6.30483      8.69292     -2.63502         0.038996     -0.002431      0.044572
      7.83856      2.99952      7.40628        -0.046927      0.032656     -0.089616
      9.03488      8.94387      5.96711         0.017648     -0.037857      0.056752
     10.28959      2.78327     -1.11004         0.025142      0.031860      0.054380
     11.54282      8.70300     -2.56267        -0.022241      0.010847      0.079887
      2.61351      3.01937      7.27437         0.023816     -0.004152     -0.006543
      3.83909      8.91762      5.87660         0.080210      0.015522     -0.017242
      0.50597      0.94225      9.16247         0.009604      0.033964      0.035967
      1.72593      6.88404      7.74166         0.063876     -0.089024      0.053987
     12.39128      4.84595     -2.93616         0.006333      0.006335     -0.081509
     13.60465     10.81486     -4.39147         0.108509     -0.162627     -0.043586
      8.40259      1.68694      4.76253         0.038834     -0.021061      0.035649
      9.65211      7.60533      3.35623        -0.075265     -0.040519      0.041395
      4.51792      4.16448      1.33382        -0.066675      0.054133      0.076388
      5.72456     10.03218      0.00257         0.057560      0.044886     -0.057387
      4.36734      1.64705      4.24936        -0.012385      0.070656      0.128604
      5.62190      7.54204      2.83119        -0.042967      0.068232      0.162844
      8.57159      4.15406      1.88353        -0.102365     -0.053933      0.081025
      9.79669     10.12100      0.46490        -0.114637     -0.084507      0.054122
     10.98138      4.14253      5.69020         0.001000      0.047992      0.037980
     12.19047      9.99701      4.28278         0.008169      0.149256      0.062512
      1.95671      1.71361      0.43627        -0.056217     -0.105261      0.059358
      3.18124      7.61152     -0.95622        -0.059335     -0.093194      0.041508
      3.62017      5.60290      4.49193         0.033576     -0.129405      0.257390
      4.82849     11.49623      3.09040         0.319653      0.232074      0.269093
      9.29319      0.19677      1.66665         0.249586      0.467456      0.218929
     10.52193      6.12362      0.27945        -0.049813     -0.306196     -0.021194
      7.29912      5.62459      5.12563        -0.024167     -0.220058      0.381070
      8.51632     11.53913      3.71278         0.037748     -0.036628     -0.017352
      5.64534      0.19043      1.06656        -0.248862     -0.383448     -0.695037
      6.84915      6.08485     -0.35491         0.067456      0.268086     -0.562779
      2.73890      4.08263     10.11097         0.253144      0.000761     -0.035582
      3.93397      9.98972      8.70171         0.861494      0.003685      0.062172
     10.19280      1.71455     -3.92973         0.225529      0.216993     -0.232344
     11.41138      7.62675     -5.36668         0.039816      0.044872      0.681013
      2.77045      4.26210      3.21863         0.038045      0.043453     -0.065118
      3.99881     10.18766      1.80019        -0.209809     -0.180199     -0.153074
     10.16941      1.55147      2.94530        -0.255419     -0.248348     -0.124921
     11.37487      7.44612      1.56681         0.044473      0.032358      0.020571
      3.19005      5.31963      6.46209         0.004033      0.034568     -0.182218
      4.41259     11.23183      5.06145         0.031997     -0.087912     -0.171297
      9.74682      0.47913     -0.27250        -0.076892      0.125712     -0.189332
     10.95235      6.40947     -1.67702        -0.001431     -0.012927      0.052087
      2.20151      1.59445      5.34153         0.077125     -0.041753     -0.049018
      3.42752      7.51402      3.93050         0.115066      0.042664     -0.112746
     10.69337      4.19216      0.86734         0.053208      0.302692     -0.191045
     11.92817     10.12343     -0.58042         0.028022     -0.333883      0.086104
      5.61770      4.79325      4.05282        -0.035625      0.008141     -0.004921
      6.85696     10.70414      2.63272        -0.255623     -0.001489      0.065602
      7.30377      1.00407      2.11723         0.259045      0.202232      0.151321
      8.53396      6.92664      0.72825        -0.097663     -0.002965     -0.085471
      8.74889      4.42962      4.31902         0.043579     -0.016767     -0.130117
      9.97812     10.35479      2.90150         0.072848     -0.033575     -0.089426
      4.19657      1.38383      1.85932        -0.107175      0.038177      0.032514
      5.38873      7.29262      0.45109         0.101871     -0.178040     -0.063500
      7.15686      5.34512      7.13810        -0.017854      0.057219     -0.210016
      8.37024     11.27456      5.70478        -0.020967      0.019268      0.128524
      5.78501      0.44777     -0.96661         0.051059     -0.108655      0.431434
      7.00247      6.35617     -2.39066        -0.068881     -0.085740      0.625410
      6.19403      1.67885      5.96392         0.011646      0.076088     -0.024881
      7.42301      7.58031      4.57578         0.000777      0.175493     -0.116311
      6.73226      4.12231      0.20079        -0.017258     -0.001542     -0.002358
      7.94995     10.02672     -1.19908         0.010587      0.247931     -0.031710
      2.86851      3.78430     -0.53259         0.059315      0.084491     -0.093627
      4.08120      9.69950     -1.94210        -0.020873      0.075733     -0.092238
     10.05057      2.01454      6.71283         0.047009     -0.053778      0.072043
     11.27945      7.90062      5.30567         0.000792      0.078451     -0.364505
      1.76772      0.19666     11.18069        -0.129511     -0.174908      0.052553
      2.97561      6.11065      9.77828        -0.029053     -0.114239      0.041508
     11.17344      5.61206     -5.00278         0.026206     -0.041450     -0.075958
     12.38391     11.52485     -6.41649         0.088257     -0.219697     -0.101305
      4.30610      3.10262      9.15961        -0.168649      0.080585      0.138098
      5.54740      9.00601      7.76736        -0.517526      0.198062      0.130412
      8.63886      2.69063     -3.01053        -0.104176      0.106417      0.216085
      9.84300      8.60785     -4.40733         0.193521     -0.020427     -0.168647
      1.01210      3.47985      9.18841        -0.266048     -0.092747     -0.035387
      2.22956      9.38478      7.77563        -0.444032     -0.111238     -0.149712
     11.94042      2.33070     -3.00333        -0.040232     -0.064396     -0.068150
     13.15867      8.22547     -4.41112        -0.066477      0.087418     -0.196195
 -----------------------------------------------------------------------------------
    total drift:                               -0.006947      0.001388      0.012646


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -369.26363791 eV

  energy  without entropy=     -369.26363791  energy(sigma->0) =     -369.26363791
 
 d Force =-0.4192833E-01[-0.476E-01,-0.363E-01]  d Energy =-0.4354320E-01 0.161E-02
 d Force =-0.1980470E+01[-0.202E+01,-0.194E+01]  d Ewald  =-0.5288191E+01 0.331E+01


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


    POTLOK:  cpu time    0.0730: real time    0.0730


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


 stress matrix after NEB project (eV)
     -1.27747      0.77598      0.83516
      0.77598     -0.70873      1.40961
      0.83516      1.40961     -3.43739
  FORCES: max atom, RMS     0.863742    0.283522
  FORCE total and by dimension    2.598526    0.861494
  Stress total and by dimension    4.530253    3.437389
           RANDOM_SEED =        1940871053       1739866524

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -369.263638  see above
  kinetic energy EKIN   =         0.515389
  kin. lattice  EKIN_LAT=         0.013370  (temperature   47.02 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -368.734879 eV

  maximum distance moved by ions :      0.19E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :    47.019
 mean temperature <T/S>/<1/S>  :    47.019

    WAVPRE:  cpu time    0.0860: real time    0.0868
 FEWALD executed in parallel
    FEWALD:  cpu time    0.0020: real time    0.0024
    GENKIN:  cpu time    0.0010: real time    0.0009

 real space projection operators:
  total allocation   :      15014.12 KBytes
  max/ min on nodes  :       3757.08       3751.20

    ORTHCH:  cpu time    0.0890: real time    0.0887
 Prediction of Wavefunctions ALPHA= 1.098 BETA=-0.133
     LOOP+:  cpu time    5.6741: real time    5.7280


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


    POTLOK:  cpu time    0.0640: real time    0.0640
    SETDIJ:  cpu time    0.0060: real time    0.0055
     EDDAV:  cpu time    0.9279: real time    0.9282
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0460: real time    0.0463
    MIXING:  cpu time    0.0030: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    1.0488: real time    1.0504

 eigenvalue-minimisations  :   504
 total energy-change (2. order) : 0.4997670E-01  (-0.1600406E-01)
 number of electron     351.9999997 magnetization 
 augmentation part      -42.0510820 magnetization 

 Broyden mixing:
  rms(total) = 0.16205E-01    rms(broyden)= 0.16201E-01
  rms(prec ) = 0.20758E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       283.79162030
  Ewald energy   TEWEN  =    -11194.90616789
  -Hartree energ DENC   =     -3513.66297692
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       490.68594975
  PAW double counting   =      5785.81693085    -5400.74085143
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1261.09902321
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.21366827 eV

  energy without entropy =     -369.21366827  energy(sigma->0) =     -369.21366827


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




----------------------------------------- Iteration    7(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0630: real time    0.0635
    SETDIJ:  cpu time    0.0060: real time    0.0055
    EDDIAG:  cpu time    0.1410: real time    0.1413
  RMM-DIIS:  cpu time    0.5539: real time    0.5538
    ORTHCH:  cpu time    0.0120: real time    0.0126
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0460: real time    0.0467
    MIXING:  cpu time    0.0050: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    0.8299: real time    0.8379

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.2522044E-02  (-0.3616429E-02)
 number of electron     351.9999997 magnetization 
 augmentation part      -42.0438482 magnetization 

 Broyden mixing:
  rms(total) = 0.63946E-02    rms(broyden)= 0.63920E-02
  rms(prec ) = 0.89830E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5493
  2.3961  2.3961  2.1964  2.0054  2.0054  1.8929  1.3207  1.3207  1.7137  0.8428
  1.0519  1.0519  1.2390  1.2390  1.5141  1.5141  1.0507  1.1372

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       283.79162030
  Ewald energy   TEWEN  =    -11194.90616789
  -Hartree energ DENC   =     -3515.26385379
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       490.75527232
  PAW double counting   =      5785.53478754    -5400.45412342
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1259.57457565
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.21619032 eV

  energy without entropy =     -369.21619032  energy(sigma->0) =     -369.21619032


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




----------------------------------------- Iteration    7(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0630: real time    0.0635
    SETDIJ:  cpu time    0.0060: real time    0.0054
    EDDIAG:  cpu time    0.1410: real time    0.1416
  RMM-DIIS:  cpu time    0.5749: real time    0.5748
    ORTHCH:  cpu time    0.0120: real time    0.0126
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0470: real time    0.0470
    MIXING:  cpu time    0.0040: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    0.8519: real time    0.8596

 eigenvalue-minimisations  :   464
 total energy-change (2. order) : 0.1545523E-03  (-0.1295033E-03)
 number of electron     351.9999997 magnetization 
 augmentation part      -42.0442512 magnetization 

 Broyden mixing:
  rms(total) = 0.48037E-02    rms(broyden)= 0.48032E-02
  rms(prec ) = 0.66792E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5804
  2.3975  2.3975  2.2142  1.3116  1.3116  1.0482  1.0482  1.0274  1.2309  1.2309
  1.9863  1.9863  1.2031  1.8580  1.5036  1.5036  1.4299  1.7048  1.6336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       283.79162030
  Ewald energy   TEWEN  =    -11194.90616789
  -Hartree energ DENC   =     -3515.15513464
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       490.75175581
  PAW double counting   =      5785.64113346    -5400.56280904
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1259.67728404
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.21603576 eV

  energy without entropy =     -369.21603576  energy(sigma->0) =     -369.21603576


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




----------------------------------------- Iteration    7(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0620: real time    0.0633
    SETDIJ:  cpu time    0.0060: real time    0.0054
    EDDIAG:  cpu time    0.1410: real time    0.1417
  RMM-DIIS:  cpu time    0.5039: real time    0.5047
    ORTHCH:  cpu time    0.0120: real time    0.0127
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0470: real time    0.0471
    MIXING:  cpu time    0.0040: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    0.7809: real time    0.7896

 eigenvalue-minimisations  :   405
 total energy-change (2. order) : 0.1043358E-03  (-0.6856898E-04)
 number of electron     351.9999997 magnetization 
 augmentation part      -42.0446944 magnetization 

 Broyden mixing:
  rms(total) = 0.15758E-02    rms(broyden)= 0.15757E-02
  rms(prec ) = 0.21442E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5737
  2.2684  1.4478  1.4478  1.1675  1.1675  1.0573  1.2177  1.2177  1.4724  1.4724
  2.1217  1.9816  1.9816  1.7916  1.7916

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       283.79162030
  Ewald energy   TEWEN  =    -11194.90616789
  -Hartree energ DENC   =     -3515.07339410
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       490.74668820
  PAW double counting   =      5785.65748619    -5400.57881957
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1259.75419482
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.21593143 eV

  energy without entropy =     -369.21593143  energy(sigma->0) =     -369.21593143


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




----------------------------------------- Iteration    7(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0640: real time    0.0635
    SETDIJ:  cpu time    0.0050: real time    0.0054
    EDDIAG:  cpu time    0.1420: real time    0.1413
  RMM-DIIS:  cpu time    0.3519: real time    0.3525
    ORTHCH:  cpu time    0.0130: real time    0.0126
       DOS:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.5769: real time    0.5851

 eigenvalue-minimisations  :   267
 total energy-change (2. order) : 0.7340901E-05  (-0.3035768E-05)
 number of electron     351.9999997 magnetization 
 augmentation part      -42.0446944 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       283.79162030
  Ewald energy   TEWEN  =    -11194.90616789
  -Hartree energ DENC   =     -3515.05638187
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       490.74743420
  PAW double counting   =      5785.70376090    -5400.62592477
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1259.77111522
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.21592409 eV

  energy without entropy =     -369.21592409  energy(sigma->0) =     -369.21592409


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




 average (electrostatic) potential at core
  the test charge radii are     0.9748  0.9587  0.9698
  (the norm of the test charge is              1.0000)
       1 -27.4011       2 -27.4325       3 -27.4762       4 -27.4164       5 -27.3459
       6 -27.2918       7 -27.2947       8 -27.4045       9 -27.4278      10 -27.3831
      11 -27.3065      12 -27.4002      13 -27.4819      14 -27.5119      15 -27.4640
      16 -27.5157      17 -27.9384      18 -27.9759      19 -27.9504      20 -27.9526
      21 -27.6775      22 -27.7540      23 -27.6408      24 -27.6792      25 -27.4791
      26 -27.6065      27 -27.4753      28 -27.4366      29 -88.1605      30 -88.1420
      31 -88.2289      32 -88.2097      33 -88.3492      34 -88.3498      35 -88.4031
      36 -88.4257      37 -88.0083      38 -88.0728      39 -88.0153      40 -88.0075
      41 -88.6631      42 -88.7003      43 -88.6420      44 -88.7156      45 -88.5655
      46 -88.5993      47 -88.6899      48 -88.6380      49 -88.4802      50 -88.5513
      51 -88.5411      52 -88.6312      53 -89.7531      54 -89.7097      55 -89.9040
      56 -89.7982      57 -88.8798      58 -88.8829      59 -88.9286      60 -88.9693
      61 -88.6748      62 -88.7362      63 -88.6949      64 -88.7095      65 -88.8426
      66 -88.8836      67 -88.9347      68 -88.8361      69 -88.5042      70 -88.5149
      71 -88.4192      72 -88.5830      73 -88.4057      74 -88.3640      75 -88.3460
      76 -88.4417      77 -88.3939      78 -88.3903      79 -88.4653      80 -88.4031
      81 -88.4841      82 -88.6520      83 -88.4850      84 -88.4451
 
 
 
 E-fermi :   1.9170     XC(G=0):  -8.1043     alpha+bet : -8.9464


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.7174      2.00000
      2     -13.5988      2.00000
      3     -13.5685      2.00000
      4     -13.5542      2.00000
      5     -13.0132      2.00000
      6     -12.9954      2.00000
      7     -12.9734      2.00000
      8     -12.9535      2.00000
      9     -12.9444      2.00000
     10     -12.9373      2.00000
     11     -12.9141      2.00000
     12     -12.8822      2.00000
     13     -10.9674      2.00000
     14     -10.8370      2.00000
     15     -10.8237      2.00000
     16     -10.7970      2.00000
     17     -10.5537      2.00000
     18     -10.5169      2.00000
     19     -10.4637      2.00000
     20     -10.4511      2.00000
     21     -10.4372      2.00000
     22     -10.3838      2.00000
     23     -10.3566      2.00000
     24     -10.3443      2.00000
     25     -10.3012      2.00000
     26     -10.2639      2.00000
     27     -10.2350      2.00000
     28     -10.2263      2.00000
     29     -10.2168      2.00000
     30     -10.2052      2.00000
     31     -10.1915      2.00000
     32     -10.1504      2.00000
     33     -10.1006      2.00000
     34     -10.0756      2.00000
     35     -10.0701      2.00000
     36     -10.0404      2.00000
     37     -10.0208      2.00000
     38      -9.9954      2.00000
     39      -9.9759      2.00000
     40      -9.9106      2.00000
     41      -9.8813      2.00000
     42      -9.8696      2.00000
     43      -9.8635      2.00000
     44      -9.8319      2.00000
     45      -6.8581      2.00000
     46      -6.8054      2.00000
     47      -6.7285      2.00000
     48      -6.5818      2.00000
     49      -6.2032      2.00000
     50      -5.8480      2.00000
     51      -5.7680      2.00000
     52      -5.7489      2.00000
     53      -5.7224      2.00000
     54      -5.7042      2.00000
     55      -5.6493      2.00000
     56      -5.5599      2.00000
     57      -3.9405      2.00000
     58      -3.8588      2.00000
     59      -3.8322      2.00000
     60      -3.7198      2.00000
     61      -3.4486      2.00000
     62      -3.2940      2.00000
     63      -3.2665      2.00000
     64      -3.2233      2.00000
     65      -3.2135      2.00000
     66      -3.1287      2.00000
     67      -3.0918      2.00000
     68      -3.0404      2.00000
     69      -2.9979      2.00000
     70      -2.9248      2.00000
     71      -2.9078      2.00000
     72      -2.8190      2.00000
     73      -2.8061      2.00000
     74      -2.7921      2.00000
     75      -2.7046      2.00000
     76      -2.6915      2.00000
     77      -2.6793      2.00000
     78      -2.6177      2.00000
     79      -2.6002      2.00000
     80      -2.5405      2.00000
     81      -2.5051      2.00000
     82      -2.4589      2.00000
     83      -2.4462      2.00000
     84      -2.4097      2.00000
     85      -2.3832      2.00000
     86      -2.3391      2.00000
     87      -2.2885      2.00000
     88      -2.2491      2.00000
     89      -2.2194      2.00000
     90      -2.1000      2.00000
     91      -2.0427      2.00000
     92      -2.0278      2.00000
     93      -1.1429      2.00000
     94      -1.0560      2.00000
     95      -0.8852      2.00000
     96      -0.8697      2.00000
     97      -0.7849      2.00000
     98      -0.7554      2.00000
     99      -0.7362      2.00000
    100      -0.6824      2.00000
    101      -0.6729      2.00000
    102      -0.6560      2.00000
    103      -0.6080      2.00000
    104      -0.5181      2.00000
    105      -0.4879      2.00000
    106      -0.4520      2.00000
    107      -0.4293      2.00000
    108      -0.3863      2.00000
    109      -0.3428      2.00000
    110      -0.3185      2.00000
    111      -0.3107      2.00000
    112      -0.1984      2.00000
    113      -0.1794      2.00000
    114      -0.1677      2.00000
    115      -0.1487      2.00000
    116      -0.1156      2.00000
    117      -0.0848      2.00000
    118      -0.0623      2.00000
    119      -0.0513      2.00000
    120      -0.0279      2.00000
    121       0.0212      2.00000
    122       0.0293      2.00000
    123       0.1362      2.00000
    124       0.1623      2.00000
    125       0.1684      2.00000
    126       0.1824      2.00000
    127       0.2286      2.00000
    128       0.2386      2.00000
    129       0.2652      2.00000
    130       0.2856      2.00000
    131       0.3118      2.00000
    132       0.3578      2.00000
    133       0.3632      2.00000
    134       0.3827      2.00000
    135       0.4269      2.00000
    136       0.4538      2.00000
    137       0.4697      2.00000
    138       0.4897      2.00000
    139       0.5057      2.00000
    140       0.5577      2.00000
    141       0.5736      2.00000
    142       0.5882      2.00000
    143       0.6213      2.00000
    144       0.6518      2.00000
    145       0.6727      2.00000
    146       0.7173      2.00000
    147       0.7539      2.00000
    148       0.7566      2.00000
    149       0.7811      2.00000
    150       0.7890      2.00000
    151       0.8341      2.00000
    152       0.8788      2.00000
    153       0.9223      2.00000
    154       0.9636      2.00000
    155       0.9863      2.00000
    156       0.9924      2.00000
    157       1.0248      2.00000
    158       1.0357      2.00000
    159       1.0526      2.00000
    160       1.0700      2.00000
    161       1.0895      2.00000
    162       1.1516      2.00000
    163       1.1636      2.00000
    164       1.1841      2.00000
    165       1.2644      2.00000
    166       1.2733      2.00000
    167       1.2959      2.00000
    168       1.3027      2.00000
    169       1.3566      2.00000
    170       1.3765      2.00000
    171       1.4026      2.00000
    172       1.4965      2.00000
    173       1.5231      2.00000
    174       1.5429      2.00000
    175       1.6413      2.00000
    176       1.6759      2.00000
    177       4.1607      0.00000
    178       4.1960      0.00000
    179       4.3039      0.00000
    180       4.4794      0.00000
    181       4.5193      0.00000
    182       4.5635      0.00000
    183       4.5945      0.00000
    184       4.8537      0.00000
    185       4.8962      0.00000
    186       4.9611      0.00000
    187       4.9778      0.00000
    188       5.1447      0.00000
    189       5.1619      0.00000
    190       5.2062      0.00000
    191       5.2959      0.00000
    192       5.3030      0.00000
    193       5.3441      0.00000
    194       5.5324      0.00000
    195       5.5468      0.00000
    196       5.5820      0.00000
    197       5.6398      0.00000
    198       5.7472      0.00000
    199       5.7760      0.00000
    200       5.7884      0.00000
    201       5.8581      0.00000
    202       5.8788      0.00000
    203       5.9293      0.00000
    204       5.9372      0.00000
    205       5.9623      0.00000
    206       6.0609      0.00000
    207       6.0785      0.00000
    208       6.1352      0.00000
    209       6.1917      0.00000
    210       6.2197      0.00000
    211       6.3647      0.00000
    212       6.3827      0.00000
    213       6.4163      0.00000
    214       6.4652      0.00000
    215       6.5127      0.00000
    216       6.5920      0.00000
    217       6.6161      0.00000
    218       6.7462      0.00000
    219       6.7746      0.00000
    220       6.8215      0.00000
    221       6.9028      0.00000
    222       6.9323      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
  1.165  -0.036   0.002   0.000   0.002
 -0.036  -0.055  -0.000  -0.000  -0.000
  0.002  -0.000  -0.399  -0.000  -0.000
  0.000  -0.000  -0.000  -0.398  -0.000
  0.002  -0.000  -0.000  -0.000  -0.399
 total augmentation occupancy for first ion, spin component:           1
  0.560  -0.060  -0.027  -0.006  -0.032
 -0.060   0.007   0.003   0.001   0.004
 -0.027   0.003   0.044   0.001  -0.003
 -0.006   0.001   0.001   0.058  -0.012
 -0.032   0.004  -0.003  -0.012   0.071


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.069   0.124   0.000   0.193
  2        0.069   0.125   0.000   0.194
  3        0.070   0.126   0.000   0.195
  4        0.069   0.125   0.000   0.195
  5        0.082   0.149   0.000   0.231
  6        0.083   0.151   0.000   0.234
  7        0.083   0.151   0.000   0.234
  8        0.081   0.146   0.000   0.227
  9        0.076   0.133   0.000   0.209
 10        0.077   0.136   0.000   0.213
 11        0.077   0.136   0.000   0.214
 12        0.076   0.134   0.000   0.211
 13        0.072   0.126   0.000   0.198
 14        0.073   0.127   0.000   0.200
 15        0.073   0.127   0.000   0.200
 16        0.073   0.128   0.000   0.201
 17        0.068   0.113   0.000   0.181
 18        0.069   0.116   0.000   0.185
 19        0.069   0.115   0.000   0.184
 20        0.069   0.115   0.000   0.184
 21        0.077   0.130   0.000   0.207
 22        0.076   0.128   0.000   0.204
 23        0.081   0.138   0.000   0.219
 24        0.080   0.136   0.000   0.215
 25        0.074   0.126   0.000   0.200
 26        0.074   0.126   0.000   0.200
 27        0.076   0.132   0.000   0.209
 28        0.077   0.134   0.000   0.211
 29        0.979   1.367   0.000   2.346
 30        0.979   1.370   0.000   2.349
 31        0.978   1.377   0.000   2.355
 32        0.979   1.367   0.000   2.345
 33        0.978   1.369   0.000   2.347
 34        0.977   1.374   0.000   2.351
 35        0.978   1.366   0.000   2.344
 36        0.980   1.353   0.000   2.333
 37        0.971   1.365   0.000   2.336
 38        0.971   1.361   0.000   2.332
 39        0.971   1.368   0.000   2.339
 40        0.971   1.365   0.000   2.336
 41        1.343   2.409   0.000   3.752
 42        1.343   2.422   0.000   3.765
 43        1.343   2.400   0.000   3.744
 44        1.341   2.419   0.000   3.760
 45        1.336   2.430   0.000   3.766
 46        1.337   2.432   0.000   3.769
 47        1.335   2.449   0.000   3.784
 48        1.337   2.434   0.000   3.770
 49        1.348   2.411   0.000   3.759
 50        1.348   2.412   0.000   3.761
 51        1.350   2.406   0.000   3.755
 52        1.348   2.426   0.000   3.774
 53        1.366   2.335   0.000   3.701
 54        1.366   2.335   0.000   3.701
 55        1.365   2.350   0.000   3.715
 56        1.366   2.333   0.000   3.700
 57        1.339   2.416   0.000   3.755
 58        1.338   2.416   0.000   3.754
 59        1.340   2.418   0.000   3.758
 60        1.340   2.411   0.000   3.750
 61        1.339   2.416   0.000   3.755
 62        1.339   2.427   0.000   3.766
 63        1.339   2.410   0.000   3.749
 64        1.341   2.404   0.000   3.744
 65        1.339   2.426   0.000   3.765
 66        1.338   2.429   0.000   3.767
 67        1.339   2.422   0.000   3.762
 68        1.340   2.414   0.000   3.753
 69        1.332   2.438   0.000   3.770
 70        1.332   2.435   0.000   3.767
 71        1.333   2.430   0.000   3.762
 72        1.332   2.448   0.000   3.780
 73        1.337   2.433   0.000   3.770
 74        1.336   2.434   0.000   3.771
 75        1.337   2.436   0.000   3.773
 76        1.336   2.445   0.000   3.781
 77        1.343   2.410   0.000   3.753
 78        1.344   2.401   0.000   3.744
 79        1.343   2.427   0.000   3.770
 80        1.343   2.408   0.000   3.751
 81        1.338   2.425   0.000   3.763
 82        1.338   2.434   0.000   3.772
 83        1.338   2.412   0.000   3.751
 84        1.339   2.408   0.000   3.747
------------------------------------------------
tot       72.851 126.289   0.000 199.140
 
    CHARGE:  cpu time    0.0460: real time    0.0453
    FORLOC:  cpu time    0.0340: real time    0.0348
    FORNL :  cpu time    0.2850: real time    0.2850
    STRESS:  cpu time    0.8409: real time    0.8410
    FORCOR:  cpu time    0.0970: real time    0.0974
    FORHAR:  cpu time    0.0480: real time    0.0477
    MIXING:  cpu time    0.0040: real time    0.0040
    OFIELD:  cpu time    0.0000: real time    0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   283.79162   283.79162   283.79162
  Ewald   -4104.99933 -3668.28553 -3421.70041    45.75453   -48.60249    66.62995
  Hartree  1061.30274  1220.79267  1233.02081    66.46147   -68.87423    46.20560
  E(xc)   -1200.16491 -1199.26415 -1198.70399    -0.14745     0.01227     0.32483
  Local   -3369.60595 -3930.61828 -4154.90855  -122.90444   131.63208  -111.30305
  n-local  3882.41097  3904.97828  3917.88637     1.18592    -1.48894    -1.68082
  augment  -883.34216  -881.15110  -878.40735    -1.04789     1.19967    -0.07211
  Kinetic  4329.03699  4268.66061  4215.64974    11.91917   -12.54895     1.00262
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.57003    -1.09587    -3.37176     1.22132     1.32941     1.10701
  in kB      -1.42728    -0.99623    -3.06518     1.11028     1.20854     1.00636
  external pressure =       -1.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.36 kB
  total pressure  =     -1.47 kB
  Total+kin.    -1.084      -0.615      -2.724       1.059       1.161       0.997

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1762.42
      direct lattice vectors                 reciprocal lattice vectors
    11.825851515 -0.018287683 -5.086414635     0.084795465 -0.017366024  0.000608713
     2.440981539 11.820321166 -2.812803913     0.000426333  0.084675457  0.000686777
    -0.111860445 -0.102178499 12.667424321     0.034143017  0.011829134  0.079339565

  length of vectors
    12.873333381 12.393153319 12.668330282     0.086557612  0.084679315  0.087180506


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.559E+01 -.459E+01 0.672E+00   0.520E+01 0.421E+01 -.707E+00   0.421E+00 0.348E+00 0.765E-01   -.243E-03 0.249E-03 0.197E-03
   -.604E+01 -.445E+01 0.153E+01   0.558E+01 0.405E+01 -.142E+01   0.499E+00 0.372E+00 -.106E+00   -.671E-05 -.157E-03 0.280E-04
   0.640E+01 0.468E+01 -.162E+01   -.597E+01 -.432E+01 0.155E+01   -.538E+00 -.314E+00 0.978E-01   0.142E-03 0.146E-04 0.341E-04
   0.523E+01 0.465E+01 -.143E+01   -.487E+01 -.424E+01 0.138E+01   -.350E+00 -.386E+00 0.193E-01   -.345E-04 0.312E-04 -.200E-03
   -.443E+01 0.607E+00 0.137E+01   0.425E+01 -.845E+00 -.163E+01   0.141E+00 0.325E+00 0.214E+00   -.437E-04 0.192E-03 0.223E-03
   -.503E+01 0.134E+01 0.214E+00   0.483E+01 -.147E+01 -.559E+00   0.267E+00 0.120E+00 0.411E+00   -.378E-03 -.196E-03 0.235E-03
   0.531E+01 -.163E+01 -.731E+00   -.504E+01 0.176E+01 0.941E+00   -.315E+00 -.965E-01 -.297E+00   0.221E-04 -.237E-04 0.837E-04
   0.416E+01 -.126E+01 -.137E+01   -.403E+01 0.141E+01 0.163E+01   -.106E+00 -.190E+00 -.188E+00   -.706E-04 -.102E-03 0.355E-04
   -.390E+01 -.403E+01 -.424E+01   0.386E+01 0.387E+01 0.431E+01   0.695E-01 0.191E+00 -.215E-01   -.112E-03 -.206E-03 -.859E-04
   -.386E+01 -.362E+01 -.520E+01   0.381E+01 0.343E+01 0.513E+01   0.218E-01 0.204E+00 0.170E+00   0.229E-03 -.664E-04 -.326E-03
   0.391E+01 0.360E+01 0.447E+01   -.385E+01 -.345E+01 -.454E+01   -.454E-01 -.168E+00 0.523E-01   0.249E-03 0.243E-03 0.287E-03
   0.365E+01 0.335E+01 0.406E+01   -.355E+01 -.320E+01 -.418E+01   -.154E-01 -.132E+00 0.119E+00   0.247E-03 -.226E-03 -.475E-04
   0.576E+01 -.223E+00 -.626E+00   -.535E+01 0.295E+00 0.572E+00   -.410E+00 -.233E-01 0.847E-01   0.189E-03 -.385E-03 0.134E-03
   0.501E+01 0.336E+00 -.382E+00   -.463E+01 -.304E+00 0.313E+00   -.307E+00 -.144E+00 0.118E+00   0.374E-03 0.170E-04 0.503E-03
   -.502E+01 -.151E+00 0.464E+00   0.468E+01 0.482E-01 -.410E+00   0.332E+00 0.125E+00 -.140E+00   0.285E-03 0.108E-03 -.492E-03
   -.643E+01 0.135E+01 0.420E+00   0.598E+01 -.141E+01 -.410E+00   0.579E+00 -.118E+00 -.523E-01   0.161E-03 -.249E-03 -.135E-03
   -.286E+01 0.275E+01 -.988E+00   0.303E+01 -.256E+01 0.115E+01   -.140E+00 -.218E+00 -.119E+00   -.218E-03 0.181E-04 0.185E-03
   -.191E+01 0.247E+01 -.145E+01   0.211E+01 -.232E+01 0.151E+01   -.280E+00 -.191E+00 -.257E-01   -.455E-04 0.185E-04 0.913E-04
   0.328E+01 -.307E+01 -.410E+00   -.339E+01 0.287E+01 0.135E+00   0.432E-01 0.255E+00 0.373E+00   -.174E-03 0.170E-03 -.414E-03
   0.234E+01 -.289E+01 0.158E+01   -.248E+01 0.273E+01 -.168E+01   0.210E+00 0.212E+00 0.447E-01   -.279E-03 -.429E-03 -.165E-03
   -.298E+00 -.495E+01 0.272E+01   -.166E+00 0.476E+01 -.262E+01   0.425E+00 0.257E+00 0.388E-01   0.125E-03 -.107E-03 -.224E-03
   -.409E+00 -.495E+01 0.257E+01   -.312E-01 0.478E+01 -.251E+01   0.373E+00 0.234E+00 0.117E+00   -.100E-03 0.165E-03 -.171E-03
   0.195E+01 0.493E+01 -.384E+01   -.132E+01 -.474E+01 0.365E+01   -.762E+00 -.245E+00 0.282E+00   -.205E-03 -.637E-04 -.511E-04
   0.960E+00 0.563E+01 -.426E+01   -.513E+00 -.551E+01 0.409E+01   -.561E+00 -.203E+00 0.228E+00   -.258E-03 0.106E-03 0.466E-05
   -.329E+01 -.552E+00 0.472E+01   0.331E+01 0.582E+00 -.417E+01   -.128E-01 0.365E-02 -.510E+00   0.139E-03 0.404E-03 0.426E-03
   -.332E+01 -.129E+01 0.417E+01   0.330E+01 0.132E+01 -.370E+01   0.169E-01 0.134E+00 -.379E+00   0.439E-03 -.385E-04 0.285E-03
   0.347E+01 0.152E+01 -.514E+01   -.351E+01 -.149E+01 0.458E+01   -.332E-01 -.159E+00 0.617E+00   0.315E-04 0.242E-04 0.130E-03
   0.345E+01 0.106E+01 -.504E+01   -.348E+01 -.108E+01 0.451E+01   -.370E-01 -.718E-01 0.584E+00   0.137E-03 -.188E-04 0.224E-04
   0.270E+02 -.102E+02 -.528E+01   -.295E+02 0.120E+02 0.536E+01   0.259E+01 -.194E+01 0.236E+00   0.160E-02 0.576E-02 -.483E-02
   0.243E+02 -.921E+01 -.757E+01   -.270E+02 0.111E+02 0.746E+01   0.306E+01 -.155E+01 0.350E+00   -.222E-02 -.289E-02 0.386E-02
   -.258E+02 0.712E+01 0.208E+01   0.287E+02 -.931E+01 -.232E+01   -.265E+01 0.272E+01 0.534E+00   -.110E-02 0.323E-02 -.353E-02
   -.287E+02 0.133E+02 0.644E+01   0.311E+02 -.150E+02 -.668E+01   -.247E+01 0.140E+01 0.213E+00   0.677E-03 0.115E-02 0.391E-02
   -.106E+02 -.883E+01 -.128E+02   0.118E+02 0.898E+01 0.140E+02   -.117E+01 -.373E+00 -.845E+00   -.249E-02 -.145E-02 0.205E-02
   -.116E+02 -.855E+01 -.120E+02   0.125E+02 0.884E+01 0.133E+02   -.851E+00 -.394E+00 -.127E+01   0.118E-02 -.189E-02 -.126E-02
   0.144E+02 0.127E+02 0.166E+02   -.156E+02 -.128E+02 -.175E+02   0.932E+00 -.323E+00 0.192E+00   -.203E-02 0.195E-02 -.191E-03
   0.118E+02 0.767E+01 0.139E+02   -.126E+02 -.795E+01 -.152E+02   0.949E+00 0.513E+00 0.762E+00   -.372E-02 0.444E-02 -.188E-02
   0.119E+02 -.884E+00 -.118E+02   -.121E+02 0.850E+00 0.109E+02   0.458E+00 0.406E-01 0.871E+00   0.141E-02 0.344E-02 0.129E-02
   0.117E+02 -.787E+00 -.942E+01   -.118E+02 0.919E+00 0.891E+01   0.102E+01 -.102E+00 0.532E+00   -.260E-02 -.128E-02 0.401E-02
   -.200E+02 0.151E+00 0.108E+02   0.197E+02 -.895E-01 -.102E+02   0.600E+00 0.199E+00 -.793E+00   -.173E-02 -.443E-03 -.190E-02
   -.158E+02 -.218E+01 0.668E+01   0.157E+02 0.180E+01 -.608E+01   0.340E-01 0.449E+00 0.211E+00   0.333E-02 -.451E-02 0.623E-03
   0.720E+02 0.486E+02 0.643E+02   -.732E+02 -.511E+02 -.654E+02   0.124E+01 0.249E+01 0.967E+00   -.527E-02 0.329E-02 -.183E-02
   0.733E+02 0.505E+02 0.672E+02   -.744E+02 -.528E+02 -.682E+02   0.867E+00 0.198E+01 0.875E+00   -.304E-02 -.180E-02 -.201E-02
   -.720E+02 -.462E+02 -.642E+02   0.732E+02 0.488E+02 0.652E+02   -.155E+01 -.279E+01 -.119E+01   -.823E-02 -.385E-02 -.679E-02
   -.734E+02 -.488E+02 -.639E+02   0.745E+02 0.512E+02 0.650E+02   -.107E+01 -.242E+01 -.106E+01   -.197E-02 -.262E-02 0.185E-03
   0.418E+02 0.446E+01 -.723E+02   -.425E+02 -.448E+01 0.755E+02   0.701E+00 0.661E-01 -.352E+01   0.256E-02 0.432E-02 0.140E-01
   0.403E+02 0.505E+01 -.748E+02   -.409E+02 -.492E+01 0.780E+02   0.618E+00 -.249E+00 -.337E+01   0.229E-02 -.876E-03 -.706E-02
   -.432E+02 -.590E+01 0.781E+02   0.440E+02 0.592E+01 -.812E+02   -.846E+00 0.135E+00 0.281E+01   -.227E-02 -.316E-02 0.638E-02
   -.422E+02 -.510E+01 0.758E+02   0.429E+02 0.510E+01 -.790E+02   -.651E+00 -.399E-01 0.323E+01   0.207E-02 0.466E-02 -.374E-02
   0.463E+02 -.979E+02 0.269E+02   -.471E+02 0.998E+02 -.285E+02   0.991E+00 -.202E+01 0.159E+01   -.178E-02 -.365E-02 0.604E-03
   0.469E+02 -.980E+02 0.272E+02   -.478E+02 0.999E+02 -.288E+02   0.102E+01 -.189E+01 0.143E+01   0.204E-02 -.438E-02 0.107E-02
   -.483E+02 0.934E+02 -.240E+02   0.490E+02 -.954E+02 0.258E+02   -.663E+00 0.231E+01 -.200E+01   0.478E-03 0.159E-02 0.335E-02
   -.493E+02 0.103E+03 -.292E+02   0.501E+02 -.104E+03 0.306E+02   -.730E+00 0.132E+01 -.135E+01   0.171E-02 0.338E-02 -.185E-02
   -.335E+01 0.591E+02 0.529E+02   0.342E+01 -.635E+02 -.566E+02   -.110E+00 0.441E+01 0.364E+01   -.211E-03 0.373E-02 0.113E-02
   -.534E+00 0.599E+02 0.529E+02   0.475E+00 -.641E+02 -.565E+02   -.210E+00 0.418E+01 0.369E+01   -.712E-03 -.692E-02 -.563E-03
   0.638E+00 -.620E+02 -.547E+02   -.694E+00 0.664E+02 0.583E+02   0.372E+00 -.418E+01 -.344E+01   0.481E-02 0.152E-02 -.120E-02
   0.807E+01 -.594E+02 -.514E+02   -.810E+01 0.638E+02 0.550E+02   -.105E+00 -.443E+01 -.373E+01   -.423E-02 0.239E-03 0.421E-02
   -.913E+02 0.473E+02 0.332E+02   0.934E+02 -.489E+02 -.346E+02   -.208E+01 0.160E+01 0.126E+01   -.348E-02 -.695E-03 -.149E-03
   -.927E+02 0.467E+02 0.325E+02   0.948E+02 -.482E+02 -.339E+02   -.207E+01 0.156E+01 0.139E+01   -.236E-02 0.307E-02 -.103E-03
   0.944E+02 -.475E+02 -.323E+02   -.964E+02 0.491E+02 0.337E+02   0.196E+01 -.156E+01 -.132E+01   0.566E-03 0.263E-03 -.379E-02
   0.894E+02 -.450E+02 -.315E+02   -.916E+02 0.466E+02 0.329E+02   0.231E+01 -.186E+01 -.153E+01   -.197E-02 0.340E-02 -.349E-02
   0.531E+01 0.632E+01 -.100E+03   -.505E+01 -.673E+01 0.104E+03   -.268E+00 0.471E+00 -.347E+01   -.125E-02 -.994E-03 -.278E-02
   0.591E+01 0.588E+01 -.105E+03   -.561E+01 -.619E+01 0.108E+03   -.324E+00 0.338E+00 -.295E+01   -.169E-02 -.298E-02 0.120E-02
   -.444E+01 -.351E+01 0.990E+02   0.416E+01 0.388E+01 -.102E+03   0.339E+00 -.504E+00 0.386E+01   -.191E-02 0.433E-02 0.162E-02
   -.534E+01 -.481E+01 0.957E+02   0.504E+01 0.515E+01 -.991E+02   0.231E+00 -.411E+00 0.400E+01   -.205E-02 0.261E-02 0.202E-02
   -.668E+01 -.928E+02 0.110E+02   0.606E+01 0.956E+02 -.117E+02   0.635E+00 -.270E+01 0.589E+00   0.311E-02 0.495E-02 0.152E-02
   -.671E+01 -.936E+02 0.111E+02   0.601E+01 0.964E+02 -.117E+02   0.724E+00 -.264E+01 0.516E+00   -.555E-02 0.635E-02 -.268E-02
   0.709E+01 0.898E+02 -.913E+01   -.649E+01 -.926E+02 0.981E+01   -.624E+00 0.288E+01 -.696E+00   -.366E-02 -.581E-02 -.201E-02
   0.945E+01 0.901E+02 -.847E+01   -.879E+01 -.930E+02 0.915E+01   -.656E+00 0.319E+01 -.730E+00   -.433E-02 0.233E-03 0.343E-02
   0.218E+02 0.692E+00 -.924E+02   -.224E+02 -.113E+01 0.956E+02   0.715E+00 0.541E+00 -.324E+01   -.924E-04 0.105E-02 0.105E-02
   0.206E+02 -.830E+00 -.929E+02   -.212E+02 0.404E+00 0.960E+02   0.497E+00 0.504E+00 -.317E+01   0.114E-02 -.114E-02 0.122E-02
   -.233E+02 -.824E+00 0.935E+02   0.238E+02 0.130E+01 -.966E+02   -.405E+00 -.529E+00 0.317E+01   -.716E-02 -.170E-02 0.184E-02
   -.214E+02 -.267E+01 0.966E+02   0.219E+02 0.293E+01 -.995E+02   -.515E+00 -.168E+00 0.248E+01   0.189E-02 -.170E-02 -.216E-02
   0.800E+01 -.908E+02 0.374E+01   -.729E+01 0.937E+02 -.426E+01   -.851E+00 -.308E+01 0.586E+00   -.229E-02 0.706E-03 0.317E-02
   0.838E+01 -.913E+02 0.438E+01   -.776E+01 0.942E+02 -.483E+01   -.639E+00 -.302E+01 0.510E+00   0.120E-02 0.264E-02 -.154E-02
   -.931E+01 0.938E+02 -.780E+01   0.871E+01 -.966E+02 0.821E+01   0.622E+00 0.278E+01 -.489E+00   0.322E-02 0.329E-02 0.652E-03
   -.895E+01 0.957E+02 -.353E+01   0.833E+01 -.984E+02 0.402E+01   0.716E+00 0.249E+01 -.600E+00   -.912E-03 -.491E-02 -.341E-02
   -.790E+02 0.563E+02 0.427E+02   0.805E+02 -.575E+02 -.439E+02   -.163E+01 0.127E+01 0.132E+01   0.713E-03 0.461E-02 -.109E-02
   -.759E+02 0.534E+02 0.412E+02   0.776E+02 -.546E+02 -.423E+02   -.223E+01 0.145E+01 0.120E+01   0.932E-03 -.377E-02 -.113E-02
   0.814E+02 -.598E+02 -.459E+02   -.828E+02 0.609E+02 0.469E+02   0.131E+01 -.102E+01 -.703E+00   -.347E-02 0.571E-03 -.475E-02
   0.775E+02 -.566E+02 -.428E+02   -.790E+02 0.577E+02 0.439E+02   0.178E+01 -.118E+01 -.136E+01   -.569E-02 -.221E-02 0.726E-03
   0.949E+02 0.203E+02 0.444E+02   -.968E+02 -.203E+02 -.465E+02   0.153E+01 -.181E+00 0.198E+01   0.467E-02 0.823E-02 -.158E-04
   0.949E+02 0.192E+02 0.468E+02   -.967E+02 -.191E+02 -.488E+02   0.137E+01 -.194E+00 0.181E+01   -.352E-02 0.117E-02 0.781E-02
   -.914E+02 -.185E+02 -.426E+02   0.934E+02 0.185E+02 0.446E+02   -.209E+01 -.392E-01 -.210E+01   0.534E-02 -.111E-02 -.238E-02
   -.907E+02 -.182E+02 -.436E+02   0.927E+02 0.181E+02 0.458E+02   -.207E+01 0.226E+00 -.233E+01   0.222E-02 -.514E-02 -.909E-03
 -----------------------------------------------------------------------------------------------
   -.126E+00 0.137E+00 -.135E+01   -.142E-13 -.639E-13 -.377E-12   0.154E+00 -.153E+00 0.136E+01   -.452E-01 0.178E-01 0.250E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92105      5.46660      8.31959         0.029843     -0.031662      0.042102
      6.15691     11.34611      6.97967         0.039397     -0.029988     -0.002084
      8.02879      0.32767     -2.18901        -0.109386      0.045352      0.033566
      9.21091      6.26950     -3.58568         0.010639      0.020792     -0.037547
      5.10596      2.73901     -1.22032        -0.031616      0.086312     -0.045760
      6.29768      8.69267     -2.63622         0.063389     -0.016460      0.067057
      7.83875      2.99297      7.40697        -0.043998      0.034972     -0.087138
      9.03153      8.94508      5.96878         0.026085     -0.047016      0.075175
     10.28982      2.77377     -1.10616         0.029078      0.037196      0.052417
     11.54637      8.69602     -2.56908        -0.026415      0.018296      0.095536
      2.61625      3.02615      7.27877         0.018604     -0.020401     -0.023790
      3.84536      8.91765      5.87913         0.083566      0.014795     -0.010232
      0.51001      0.93961      9.16615        -0.001471      0.048666      0.030248
      1.72484      6.89413      7.74689         0.069877     -0.112106      0.049733
     12.39500      4.83346     -2.92623        -0.009624      0.022024     -0.086311
     13.60059     10.81309     -4.39089         0.126892     -0.181537     -0.042451
      8.41014      1.67713      4.76131         0.034452     -0.023575      0.043221
      9.65704      7.60219      3.36528        -0.085765     -0.041661      0.032165
      4.51249      4.17345      1.31848        -0.065962      0.055662      0.096836
      5.71753     10.03236      0.00458         0.073006      0.049420     -0.056932
      4.37348      1.64766      4.24841        -0.039491      0.069222      0.139980
      5.63328      7.53252      2.83005        -0.067548      0.066655      0.175119
      8.57943      4.14094      1.88296        -0.138536     -0.050755      0.096530
      9.79746     10.12143      0.46780        -0.114971     -0.089507      0.058173
     10.97827      4.14386      5.69207         0.008661      0.034101      0.032166
     12.18941      9.98353      4.27891         0.006486      0.169704      0.083091
      1.96131      1.72248      0.43548        -0.068408     -0.134025      0.058596
      3.18749      7.60875     -0.95427        -0.068183     -0.093255      0.047363
      3.62061      5.60264      4.49398         0.015423     -0.102105      0.315741
      4.82636     11.49075      3.09746         0.383870      0.381840      0.241675
      9.29199      0.18864      1.66237         0.273929      0.530930      0.285665
     10.52320      6.11661      0.28372        -0.071709     -0.310429     -0.017158
      7.30235      5.62162      5.12990        -0.047098     -0.229033      0.397374
      8.51609     11.53867      3.71633         0.068025     -0.105166     -0.033201
      5.64839      0.18820      1.06898        -0.311758     -0.432511     -0.751501
      6.84844      6.08215     -0.35414         0.093349      0.233118     -0.523849
      2.74109      4.08197     10.11627         0.288679      0.009796     -0.084507
      3.93075      9.98710      8.70921         0.983540      0.028947      0.025667
     10.19506      1.70609     -3.92820         0.242507      0.260522     -0.275041
     11.41586      7.61791     -5.36716        -0.018507      0.066145      0.813670
      2.76811      4.26120      3.22319         0.058678      0.049576     -0.062667
      3.99831     10.19166      1.80586        -0.264706     -0.255247     -0.207550
     10.17224      1.54476      2.94177        -0.275426     -0.268811     -0.138129
     11.37381      7.43776      1.57307         0.065017      0.045968      0.029721
      3.19188      5.32171      6.46945         0.003541      0.049000     -0.244803
      4.41539     11.23276      5.06744         0.019596     -0.120244     -0.127508
      9.75004      0.46996     -0.27255        -0.082759      0.150479     -0.243134
     10.95285      6.40716     -1.67186         0.009070     -0.038243      0.050293
      2.19767      1.59237      5.34464         0.116515     -0.090168     -0.028441
      3.42461      7.51593      3.93570         0.146292      0.005074     -0.125197
     10.69093      4.18422      0.87474         0.092309      0.313558     -0.229018
     11.92882     10.11933     -0.58114         0.022138     -0.396674      0.105229
      5.61865      4.79288      4.05695        -0.037351      0.006579     -0.017077
      6.85953     10.69871      2.63539        -0.269603      0.026362      0.092570
      7.30263      0.99927      2.11495         0.321037      0.224608      0.177855
      8.53674      6.92058      0.73415        -0.136489     -0.009279     -0.103576
      8.74924      4.42415      4.32187         0.044518     -0.007837     -0.133642
      9.98359     10.35517      2.90468         0.041521     -0.020264     -0.077877
      4.19972      1.38267      1.86032        -0.109236      0.039909      0.027865
      5.38719      7.29263      0.45114         0.117590     -0.199878     -0.057048
      7.15881      5.34042      7.14262        -0.013528      0.059073     -0.221893
      8.37173     11.27346      5.70833        -0.027874      0.023557      0.129821
      5.78685      0.44493     -0.96762         0.058329     -0.129119      0.466680
      7.00298      6.35157     -2.38802        -0.069444     -0.071532      0.609071
      6.19606      1.67500      5.96268         0.011788      0.107169     -0.032944
      7.42282      7.57792      4.58139         0.016727      0.174700     -0.119974
      6.73130      4.11630      0.20332        -0.020785      0.055930     -0.012297
      7.94907     10.02352     -1.19087         0.007658      0.275330     -0.049844
      2.86850      3.77865     -0.53279         0.071157      0.106880     -0.073840
      4.08122      9.69655     -1.94004        -0.035665      0.076599     -0.064307
     10.04944      2.00977      6.71587         0.060952     -0.057991      0.088315
     11.27987      7.89289      5.31329         0.007673      0.090299     -0.443785
      1.76987      0.19498     11.18314        -0.138982     -0.199851      0.067025
      2.97538      6.11139      9.78354        -0.017898     -0.126834      0.051042
     11.17599      5.60372     -4.99969         0.028556     -0.026061     -0.076387
     12.38338     11.51785     -6.41474         0.094443     -0.239274     -0.111142
      4.30544      3.09921      9.16041        -0.158986      0.103113      0.172576
      5.55203      8.99986      7.77464        -0.597024      0.244166      0.135252
      8.64348      2.68732     -3.01256        -0.109610      0.094331      0.237833
      9.84212      8.60351     -4.40417         0.264201     -0.061640     -0.218524
      1.01822      3.48348      9.19232        -0.342285     -0.116908     -0.043461
      2.22994      9.38625      7.78251        -0.484886     -0.125776     -0.183534
     11.94553      2.32198     -3.00285        -0.066172     -0.083910     -0.072475
     13.16358      8.21513     -4.40790        -0.086321      0.091203     -0.219716
 -----------------------------------------------------------------------------------
    total drift:                               -0.016871      0.001196      0.012723


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -369.21592409 eV

  energy  without entropy=     -369.21592409  energy(sigma->0) =     -369.21592409
 
 d Force =-0.4607896E-01[-0.523E-01,-0.398E-01]  d Energy =-0.4771382E-01 0.163E-02
 d Force =-0.1079314E+01[-0.112E+01,-0.104E+01]  d Ewald  =-0.3721360E+01 0.264E+01


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


    POTLOK:  cpu time    0.0740: real time    0.0735


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


 stress matrix after NEB project (eV)
     -1.57003      1.22132      1.10701
      1.22132     -1.09587      1.32941
      1.10701      1.32941     -3.37176
  FORCES: max atom, RMS     0.984300    0.318847
  FORCE total and by dimension    2.922283    0.983540
  Stress total and by dimension    4.899342    3.371759
           RANDOM_SEED =         226191689       1116650428

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -369.215924  see above
  kinetic energy EKIN   =         0.583153
  kin. lattice  EKIN_LAT=         0.013092  (temperature   53.02 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -368.619679 eV

  maximum distance moved by ions :      0.15E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :    53.020
 mean temperature <T/S>/<1/S>  :    53.020

    WAVPRE:  cpu time    0.0850: real time    0.0861
 FEWALD executed in parallel
    FEWALD:  cpu time    0.0030: real time    0.0024
    GENKIN:  cpu time    0.0010: real time    0.0009

 real space projection operators:
  total allocation   :      15007.55 KBytes
  max/ min on nodes  :       3755.51       3747.69

    ORTHCH:  cpu time    0.0900: real time    0.0898
 Prediction of Wavefunctions ALPHA= 0.940 BETA=-0.014
     LOOP+:  cpu time    5.7451: real time    5.7996


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


    POTLOK:  cpu time    0.0640: real time    0.0644
    SETDIJ:  cpu time    0.0060: real time    0.0055
     EDDAV:  cpu time    0.8939: real time    0.8932
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0470: real time    0.0466
    MIXING:  cpu time    0.0020: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    1.0148: real time    1.0157

 eigenvalue-minimisations  :   480
 total energy-change (2. order) : 0.5325764E-01  (-0.1779016E-01)
 number of electron     351.9999997 magnetization 
 augmentation part      -42.0495727 magnetization 

 Broyden mixing:
  rms(total) = 0.17431E-01    rms(broyden)= 0.17427E-01
  rms(prec ) = 0.22267E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       283.62438673
  Ewald energy   TEWEN  =    -11192.24302482
  -Hartree energ DENC   =     -3515.01239575
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       490.61453816
  PAW double counting   =      5785.16164687    -5400.07667511
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1262.13200013
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.16267379 eV

  energy without entropy =     -369.16267379  energy(sigma->0) =     -369.16267379


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




----------------------------------------- Iteration    8(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0620: real time    0.0634
    SETDIJ:  cpu time    0.0060: real time    0.0054
    EDDIAG:  cpu time    0.1420: real time    0.1418
  RMM-DIIS:  cpu time    0.5479: real time    0.5491
    ORTHCH:  cpu time    0.0120: real time    0.0126
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0460: real time    0.0466
    MIXING:  cpu time    0.0040: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    0.8249: real time    0.8338

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.2711696E-02  (-0.3956503E-02)
 number of electron     351.9999997 magnetization 
 augmentation part      -42.0439831 magnetization 

 Broyden mixing:
  rms(total) = 0.64643E-02    rms(broyden)= 0.64619E-02
  rms(prec ) = 0.89020E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5560
  2.3120  2.2256  2.1224  2.0547  1.3555  1.3555  1.5541  1.5541  1.8374  1.7603
  0.8495  1.0465  1.0465  1.3079  1.3079  1.3811  1.3811

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       283.62438673
  Ewald energy   TEWEN  =    -11192.24302482
  -Hartree energ DENC   =     -3516.56510629
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       490.68577876
  PAW double counting   =      5784.92283028    -5399.83471133
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1260.65638908
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.16538548 eV

  energy without entropy =     -369.16538548  energy(sigma->0) =     -369.16538548


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




----------------------------------------- Iteration    8(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0620: real time    0.0635
    SETDIJ:  cpu time    0.0060: real time    0.0054
    EDDIAG:  cpu time    0.1420: real time    0.1421
  RMM-DIIS:  cpu time    0.5849: real time    0.5848
    ORTHCH:  cpu time    0.0130: real time    0.0125
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0470: real time    0.0473
    MIXING:  cpu time    0.0050: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    0.8629: real time    0.8698

 eigenvalue-minimisations  :   471
 total energy-change (2. order) : 0.1235622E-03  (-0.1499225E-03)
 number of electron     351.9999997 magnetization 
 augmentation part      -42.0437248 magnetization 

 Broyden mixing:
  rms(total) = 0.49755E-02    rms(broyden)= 0.49749E-02
  rms(prec ) = 0.68082E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5891
  2.3295  2.2391  2.0752  2.0725  1.3403  1.3403  1.0475  1.0475  1.5405  1.5405
  1.2946  1.2946  1.8083  1.7635  1.3212  1.5400  1.5400  1.4693

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       283.62438673
  Ewald energy   TEWEN  =    -11192.24302482
  -Hartree energ DENC   =     -3516.56195249
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       490.68584076
  PAW double counting   =      5784.94560816    -5399.85787974
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1260.65909078
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.16526192 eV

  energy without entropy =     -369.16526192  energy(sigma->0) =     -369.16526192


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




----------------------------------------- Iteration    8(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0630: real time    0.0634
    SETDIJ:  cpu time    0.0060: real time    0.0054
    EDDIAG:  cpu time    0.1420: real time    0.1421
  RMM-DIIS:  cpu time    0.4969: real time    0.4972
    ORTHCH:  cpu time    0.0130: real time    0.0128
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0470: real time    0.0465
    MIXING:  cpu time    0.0050: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    0.7739: real time    0.7827

 eigenvalue-minimisations  :   400
 total energy-change (2. order) : 0.1021786E-03  (-0.6408902E-04)
 number of electron     351.9999997 magnetization 
 augmentation part      -42.0449213 magnetization 

 Broyden mixing:
  rms(total) = 0.15002E-02    rms(broyden)= 0.15001E-02
  rms(prec ) = 0.20535E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5648
  2.3261  1.0638  1.0638  1.0391  1.0391  1.3607  1.3607  2.2559  2.0741  2.0741
  1.5464  1.5464  1.9971  1.8064  1.7680  1.3356  1.3356  1.3572  1.3803

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       283.62438673
  Ewald energy   TEWEN  =    -11192.24302482
  -Hartree energ DENC   =     -3516.33692653
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       490.67409003
  PAW double counting   =      5784.98287963    -5399.89557659
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1260.87183846
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.16515974 eV

  energy without entropy =     -369.16515974  energy(sigma->0) =     -369.16515974


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




----------------------------------------- Iteration    8(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0630: real time    0.0637
    SETDIJ:  cpu time    0.0060: real time    0.0054
    EDDIAG:  cpu time    0.1410: real time    0.1420
  RMM-DIIS:  cpu time    0.3539: real time    0.3536
    ORTHCH:  cpu time    0.0130: real time    0.0131
       DOS:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.5789: real time    0.5886

 eigenvalue-minimisations  :   267
 total energy-change (2. order) : 0.4659458E-05  (-0.2840488E-05)
 number of electron     351.9999997 magnetization 
 augmentation part      -42.0449213 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       283.62438673
  Ewald energy   TEWEN  =    -11192.24302482
  -Hartree energ DENC   =     -3516.38976481
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       490.67693418
  PAW double counting   =      5785.05767815    -5399.97145967
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1260.82075511
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.16515508 eV

  energy without entropy =     -369.16515508  energy(sigma->0) =     -369.16515508


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




 average (electrostatic) potential at core
  the test charge radii are     0.9748  0.9587  0.9698
  (the norm of the test charge is              1.0000)
       1 -27.4025       2 -27.4457       3 -27.4805       4 -27.4214       5 -27.3399
       6 -27.2997       7 -27.2887       8 -27.4144       9 -27.4366      10 -27.3895
      11 -27.2876      12 -27.4090      13 -27.4938      14 -27.5198      15 -27.4704
      16 -27.5259      17 -27.9459      18 -27.9866      19 -27.9510      20 -27.9630
      21 -27.6802      22 -27.7723      23 -27.6347      24 -27.6884      25 -27.4864
      26 -27.6318      27 -27.4758      28 -27.4450      29 -88.1599      30 -88.1384
      31 -88.2354      32 -88.2176      33 -88.3548      34 -88.3538      35 -88.4050
      36 -88.4278      37 -88.0066      38 -88.0924      39 -88.0154      40 -88.0216
      41 -88.6707      42 -88.7100      43 -88.6496      44 -88.7228      45 -88.5559
      46 -88.6088      47 -88.6916      48 -88.6455      49 -88.4563      50 -88.5436
      51 -88.5472      52 -88.6475      53 -89.7523      54 -89.7036      55 -89.9116
      56 -89.7965      57 -88.8890      58 -88.8882      59 -88.9247      60 -88.9871
      61 -88.6736      62 -88.7427      63 -88.6937      64 -88.7135      65 -88.8464
      66 -88.8904      67 -88.9247      68 -88.8366      69 -88.5095      70 -88.5363
      71 -88.4105      72 -88.6083      73 -88.4183      74 -88.3701      75 -88.3538
      76 -88.4573      77 -88.3801      78 -88.3983      79 -88.4630      80 -88.4073
      81 -88.4821      82 -88.6775      83 -88.4798      84 -88.4546
 
 
 
 E-fermi :   1.9151     XC(G=0):  -8.1020     alpha+bet : -8.9411


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.7274      2.00000
      2     -13.5939      2.00000
      3     -13.5654      2.00000
      4     -13.5485      2.00000
      5     -13.0161      2.00000
      6     -13.0036      2.00000
      7     -12.9789      2.00000
      8     -12.9528      2.00000
      9     -12.9502      2.00000
     10     -12.9405      2.00000
     11     -12.9133      2.00000
     12     -12.8800      2.00000
     13     -10.9756      2.00000
     14     -10.8333      2.00000
     15     -10.8165      2.00000
     16     -10.7905      2.00000
     17     -10.5543      2.00000
     18     -10.5215      2.00000
     19     -10.4632      2.00000
     20     -10.4551      2.00000
     21     -10.4449      2.00000
     22     -10.3866      2.00000
     23     -10.3657      2.00000
     24     -10.3546      2.00000
     25     -10.3117      2.00000
     26     -10.2734      2.00000
     27     -10.2422      2.00000
     28     -10.2331      2.00000
     29     -10.2249      2.00000
     30     -10.2048      2.00000
     31     -10.1967      2.00000
     32     -10.1641      2.00000
     33     -10.1079      2.00000
     34     -10.0796      2.00000
     35     -10.0629      2.00000
     36     -10.0522      2.00000
     37     -10.0198      2.00000
     38      -9.9883      2.00000
     39      -9.9712      2.00000
     40      -9.9087      2.00000
     41      -9.8762      2.00000
     42      -9.8660      2.00000
     43      -9.8619      2.00000
     44      -9.8285      2.00000
     45      -6.8640      2.00000
     46      -6.8070      2.00000
     47      -6.7265      2.00000
     48      -6.5796      2.00000
     49      -6.2082      2.00000
     50      -5.8559      2.00000
     51      -5.7814      2.00000
     52      -5.7554      2.00000
     53      -5.7238      2.00000
     54      -5.7077      2.00000
     55      -5.6547      2.00000
     56      -5.5641      2.00000
     57      -3.9452      2.00000
     58      -3.8581      2.00000
     59      -3.8302      2.00000
     60      -3.7182      2.00000
     61      -3.4498      2.00000
     62      -3.2958      2.00000
     63      -3.2689      2.00000
     64      -3.2290      2.00000
     65      -3.2168      2.00000
     66      -3.1345      2.00000
     67      -3.0935      2.00000
     68      -3.0433      2.00000
     69      -2.9989      2.00000
     70      -2.9284      2.00000
     71      -2.9122      2.00000
     72      -2.8278      2.00000
     73      -2.8112      2.00000
     74      -2.7966      2.00000
     75      -2.7072      2.00000
     76      -2.6939      2.00000
     77      -2.6823      2.00000
     78      -2.6204      2.00000
     79      -2.6042      2.00000
     80      -2.5399      2.00000
     81      -2.5098      2.00000
     82      -2.4648      2.00000
     83      -2.4480      2.00000
     84      -2.4117      2.00000
     85      -2.3852      2.00000
     86      -2.3432      2.00000
     87      -2.2934      2.00000
     88      -2.2528      2.00000
     89      -2.2198      2.00000
     90      -2.1017      2.00000
     91      -2.0449      2.00000
     92      -2.0232      2.00000
     93      -1.1454      2.00000
     94      -1.0552      2.00000
     95      -0.8886      2.00000
     96      -0.8760      2.00000
     97      -0.7882      2.00000
     98      -0.7600      2.00000
     99      -0.7377      2.00000
    100      -0.6858      2.00000
    101      -0.6746      2.00000
    102      -0.6559      2.00000
    103      -0.6120      2.00000
    104      -0.5230      2.00000
    105      -0.4916      2.00000
    106      -0.4531      2.00000
    107      -0.4337      2.00000
    108      -0.3888      2.00000
    109      -0.3435      2.00000
    110      -0.3200      2.00000
    111      -0.3140      2.00000
    112      -0.2028      2.00000
    113      -0.1809      2.00000
    114      -0.1703      2.00000
    115      -0.1516      2.00000
    116      -0.1210      2.00000
    117      -0.0885      2.00000
    118      -0.0649      2.00000
    119      -0.0547      2.00000
    120      -0.0286      2.00000
    121       0.0161      2.00000
    122       0.0265      2.00000
    123       0.1336      2.00000
    124       0.1577      2.00000
    125       0.1638      2.00000
    126       0.1802      2.00000
    127       0.2250      2.00000
    128       0.2336      2.00000
    129       0.2608      2.00000
    130       0.2793      2.00000
    131       0.3071      2.00000
    132       0.3530      2.00000
    133       0.3581      2.00000
    134       0.3778      2.00000
    135       0.4247      2.00000
    136       0.4494      2.00000
    137       0.4671      2.00000
    138       0.4862      2.00000
    139       0.5036      2.00000
    140       0.5546      2.00000
    141       0.5687      2.00000
    142       0.5864      2.00000
    143       0.6183      2.00000
    144       0.6503      2.00000
    145       0.6682      2.00000
    146       0.7150      2.00000
    147       0.7479      2.00000
    148       0.7541      2.00000
    149       0.7801      2.00000
    150       0.7861      2.00000
    151       0.8294      2.00000
    152       0.8794      2.00000
    153       0.9191      2.00000
    154       0.9560      2.00000
    155       0.9829      2.00000
    156       0.9871      2.00000
    157       1.0249      2.00000
    158       1.0287      2.00000
    159       1.0490      2.00000
    160       1.0687      2.00000
    161       1.0851      2.00000
    162       1.1469      2.00000
    163       1.1586      2.00000
    164       1.1813      2.00000
    165       1.2626      2.00000
    166       1.2704      2.00000
    167       1.2908      2.00000
    168       1.2973      2.00000
    169       1.3563      2.00000
    170       1.3732      2.00000
    171       1.3986      2.00000
    172       1.4897      2.00000
    173       1.5203      2.00000
    174       1.5413      2.00000
    175       1.6347      2.00000
    176       1.6741      2.00000
    177       4.1544      0.00000
    178       4.1889      0.00000
    179       4.2966      0.00000
    180       4.4666      0.00000
    181       4.5073      0.00000
    182       4.5618      0.00000
    183       4.5902      0.00000
    184       4.8421      0.00000
    185       4.8873      0.00000
    186       4.9528      0.00000
    187       4.9736      0.00000
    188       5.1378      0.00000
    189       5.1557      0.00000
    190       5.2035      0.00000
    191       5.2897      0.00000
    192       5.2926      0.00000
    193       5.3426      0.00000
    194       5.5260      0.00000
    195       5.5379      0.00000
    196       5.5712      0.00000
    197       5.6342      0.00000
    198       5.7428      0.00000
    199       5.7700      0.00000
    200       5.7804      0.00000
    201       5.8437      0.00000
    202       5.8715      0.00000
    203       5.9232      0.00000
    204       5.9349      0.00000
    205       5.9514      0.00000
    206       6.0494      0.00000
    207       6.0748      0.00000
    208       6.1256      0.00000
    209       6.1846      0.00000
    210       6.2182      0.00000
    211       6.3541      0.00000
    212       6.3729      0.00000
    213       6.4130      0.00000
    214       6.4600      0.00000
    215       6.5080      0.00000
    216       6.5901      0.00000
    217       6.6106      0.00000
    218       6.7390      0.00000
    219       6.7681      0.00000
    220       6.8149      0.00000
    221       6.9019      0.00000
    222       6.9330      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
  1.165  -0.036   0.002   0.000   0.002
 -0.036  -0.055  -0.000  -0.000  -0.000
  0.002  -0.000  -0.399  -0.000  -0.000
  0.000  -0.000  -0.000  -0.399  -0.000
  0.002  -0.000  -0.000  -0.000  -0.399
 total augmentation occupancy for first ion, spin component:           1
  0.559  -0.060  -0.026  -0.007  -0.033
 -0.060   0.007   0.003   0.001   0.004
 -0.026   0.003   0.043   0.001  -0.003
 -0.007   0.001   0.001   0.058  -0.012
 -0.033   0.004  -0.003  -0.012   0.071


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.069   0.124   0.000   0.193
  2        0.069   0.124   0.000   0.193
  3        0.070   0.126   0.000   0.196
  4        0.069   0.125   0.000   0.194
  5        0.083   0.149   0.000   0.231
  6        0.083   0.151   0.000   0.234
  7        0.083   0.152   0.000   0.235
  8        0.081   0.146   0.000   0.227
  9        0.076   0.132   0.000   0.208
 10        0.077   0.136   0.000   0.213
 11        0.077   0.137   0.000   0.214
 12        0.076   0.134   0.000   0.210
 13        0.072   0.125   0.000   0.197
 14        0.073   0.127   0.000   0.200
 15        0.073   0.127   0.000   0.199
 16        0.073   0.128   0.000   0.202
 17        0.068   0.112   0.000   0.180
 18        0.069   0.116   0.000   0.185
 19        0.069   0.115   0.000   0.184
 20        0.069   0.115   0.000   0.184
 21        0.077   0.129   0.000   0.206
 22        0.076   0.127   0.000   0.202
 23        0.081   0.139   0.000   0.220
 24        0.080   0.135   0.000   0.215
 25        0.074   0.126   0.000   0.200
 26        0.073   0.126   0.000   0.199
 27        0.077   0.133   0.000   0.210
 28        0.077   0.134   0.000   0.212
 29        0.979   1.365   0.000   2.344
 30        0.980   1.370   0.000   2.349
 31        0.978   1.378   0.000   2.356
 32        0.979   1.367   0.000   2.345
 33        0.978   1.368   0.000   2.346
 34        0.977   1.374   0.000   2.351
 35        0.978   1.366   0.000   2.344
 36        0.980   1.352   0.000   2.333
 37        0.971   1.366   0.000   2.337
 38        0.971   1.360   0.000   2.331
 39        0.971   1.369   0.000   2.339
 40        0.971   1.364   0.000   2.335
 41        1.343   2.409   0.000   3.752
 42        1.342   2.425   0.000   3.767
 43        1.343   2.399   0.000   3.743
 44        1.341   2.420   0.000   3.761
 45        1.336   2.428   0.000   3.764
 46        1.337   2.433   0.000   3.770
 47        1.335   2.450   0.000   3.784
 48        1.337   2.433   0.000   3.770
 49        1.348   2.408   0.000   3.756
 50        1.349   2.410   0.000   3.759
 51        1.350   2.406   0.000   3.755
 52        1.348   2.427   0.000   3.776
 53        1.366   2.334   0.000   3.700
 54        1.366   2.333   0.000   3.699
 55        1.365   2.351   0.000   3.716
 56        1.366   2.333   0.000   3.699
 57        1.339   2.416   0.000   3.755
 58        1.338   2.416   0.000   3.754
 59        1.340   2.417   0.000   3.757
 60        1.340   2.412   0.000   3.751
 61        1.339   2.415   0.000   3.754
 62        1.338   2.427   0.000   3.766
 63        1.339   2.411   0.000   3.750
 64        1.341   2.404   0.000   3.745
 65        1.339   2.427   0.000   3.766
 66        1.339   2.427   0.000   3.766
 67        1.340   2.420   0.000   3.760
 68        1.340   2.413   0.000   3.753
 69        1.332   2.440   0.000   3.771
 70        1.332   2.437   0.000   3.769
 71        1.333   2.429   0.000   3.762
 72        1.331   2.450   0.000   3.782
 73        1.337   2.432   0.000   3.768
 74        1.336   2.435   0.000   3.771
 75        1.337   2.434   0.000   3.771
 76        1.336   2.446   0.000   3.782
 77        1.343   2.409   0.000   3.752
 78        1.344   2.398   0.000   3.742
 79        1.343   2.427   0.000   3.770
 80        1.343   2.406   0.000   3.749
 81        1.338   2.427   0.000   3.764
 82        1.338   2.435   0.000   3.773
 83        1.338   2.411   0.000   3.750
 84        1.339   2.406   0.000   3.745
------------------------------------------------
tot       72.851 126.273   0.000 199.124
 
    CHARGE:  cpu time    0.0450: real time    0.0447
    FORLOC:  cpu time    0.0360: real time    0.0351
    FORNL :  cpu time    0.2850: real time    0.2860
    STRESS:  cpu time    0.8549: real time    0.8543
    FORCOR:  cpu time    0.0970: real time    0.0972
    FORHAR:  cpu time    0.0470: real time    0.0476
    MIXING:  cpu time    0.0040: real time    0.0045
    OFIELD:  cpu time    0.0000: real time    0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   283.62439   283.62439   283.62439
  Ewald   -4107.16194 -3665.24049 -3419.91966    47.58987   -49.47772    71.82629
  Hartree  1060.53026  1222.54426  1233.35974    67.29347   -69.75706    47.93589
  E(xc)   -1200.09303 -1199.18710 -1198.63764    -0.15201     0.01021     0.31981
  Local   -3366.46980 -3934.92361 -4156.69341  -125.62473   133.46208  -118.01844
  n-local  3882.13592  3904.77054  3917.96549     1.40159    -1.39542    -1.27465
  augment  -883.35032  -881.13115  -878.42750    -1.07664     1.20353    -0.07539
  Kinetic  4328.89114  4268.05367  4215.31967    12.11538   -12.74558     0.66622
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.89339    -1.48949    -3.40892     1.54693     1.30004     1.37973
  in kB      -1.72022    -1.35326    -3.09714     1.40545     1.18114     1.25354
  external pressure =       -2.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.39 kB
  total pressure  =     -1.67 kB
  Total+kin.    -1.362      -0.878      -2.763       1.386       1.157       1.192

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1763.46
      direct lattice vectors                 reciprocal lattice vectors
    11.828847511 -0.026678333 -5.089304727     0.084761730 -0.017359115  0.000608471
     2.440874128 11.819979613 -2.807585569     0.000486627  0.084665261  0.000687228
    -0.111884712 -0.102200666 12.670172430     0.034154588  0.011788248  0.079322215

  length of vectors
    12.877242242 12.391623029 12.671078587     0.086523176  0.084669448  0.087163711


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.560E+01 -.460E+01 0.582E+00   0.521E+01 0.422E+01 -.636E+00   0.431E+00 0.342E+00 0.986E-01   0.826E-04 0.329E-03 0.521E-03
   -.596E+01 -.438E+01 0.153E+01   0.550E+01 0.398E+01 -.142E+01   0.490E+00 0.365E+00 -.108E+00   0.875E-04 -.141E-03 0.129E-03
   0.654E+01 0.469E+01 -.165E+01   -.610E+01 -.433E+01 0.159E+01   -.564E+00 -.306E+00 0.106E+00   0.187E-03 -.247E-03 0.650E-04
   0.526E+01 0.465E+01 -.151E+01   -.489E+01 -.424E+01 0.144E+01   -.358E+00 -.397E+00 0.298E-01   -.761E-04 0.685E-04 0.987E-04
   -.434E+01 0.424E+00 0.150E+01   0.418E+01 -.676E+00 -.175E+01   0.122E+00 0.369E+00 0.203E+00   -.215E-04 -.269E-04 0.343E-03
   -.518E+01 0.138E+01 0.773E-01   0.497E+01 -.151E+01 -.440E+00   0.291E+00 0.107E+00 0.450E+00   -.779E-04 -.573E-05 0.445E-03
   0.532E+01 -.164E+01 -.803E+00   -.504E+01 0.177E+01 0.101E+01   -.316E+00 -.934E-01 -.285E+00   0.130E-03 -.164E-03 -.189E-03
   0.402E+01 -.122E+01 -.145E+01   -.390E+01 0.136E+01 0.172E+01   -.806E-01 -.203E+00 -.178E+00   0.101E-03 0.445E-04 -.100E-03
   -.399E+01 -.409E+01 -.412E+01   0.394E+01 0.393E+01 0.420E+01   0.759E-01 0.198E+00 -.379E-01   -.281E-03 -.125E-03 0.114E-03
   -.388E+01 -.366E+01 -.530E+01   0.383E+01 0.347E+01 0.521E+01   0.232E-01 0.219E+00 0.196E+00   -.125E-03 0.177E-03 0.533E-04
   0.395E+01 0.370E+01 0.466E+01   -.388E+01 -.355E+01 -.473E+01   -.494E-01 -.186E+00 0.298E-01   -.210E-03 -.493E-04 0.256E-03
   0.368E+01 0.332E+01 0.401E+01   -.357E+01 -.318E+01 -.415E+01   -.312E-01 -.131E+00 0.130E+00   -.130E-03 0.127E-03 0.340E-03
   0.594E+01 -.315E+00 -.583E+00   -.552E+01 0.383E+00 0.537E+00   -.437E+00 -.256E-02 0.719E-01   -.769E-04 -.189E-03 0.253E-03
   0.500E+01 0.463E+00 -.283E+00   -.462E+01 -.429E+00 0.215E+00   -.307E+00 -.172E+00 0.109E+00   -.363E-03 0.492E-03 0.293E-03
   -.488E+01 -.227E+00 0.470E+00   0.455E+01 0.117E+00 -.414E+00   0.308E+00 0.138E+00 -.150E+00   -.838E-05 0.121E-03 -.148E-03
   -.658E+01 0.151E+01 0.360E+00   0.611E+01 -.156E+01 -.354E+00   0.609E+00 -.140E+00 -.372E-01   -.144E-04 -.980E-04 -.415E-03
   -.286E+01 0.274E+01 -.999E+00   0.305E+01 -.255E+01 0.116E+01   -.160E+00 -.218E+00 -.107E+00   -.161E-03 -.248E-03 0.116E-03
   -.183E+01 0.242E+01 -.140E+01   0.203E+01 -.227E+01 0.145E+01   -.296E+00 -.185E+00 -.271E-01   0.218E-03 0.469E-04 -.831E-04
   0.345E+01 -.314E+01 -.725E+00   -.354E+01 0.293E+01 0.417E+00   0.168E-01 0.265E+00 0.419E+00   0.754E-04 0.126E-03 -.305E-03
   0.233E+01 -.293E+01 0.162E+01   -.246E+01 0.277E+01 -.172E+01   0.221E+00 0.211E+00 0.329E-01   0.234E-04 -.300E-03 -.843E-04
   -.126E+00 -.495E+01 0.263E+01   -.333E+00 0.476E+01 -.253E+01   0.392E+00 0.258E+00 0.474E-01   0.287E-03 -.375E-03 -.319E-03
   -.273E+00 -.489E+01 0.243E+01   -.158E+00 0.473E+01 -.238E+01   0.341E+00 0.231E+00 0.151E+00   0.131E-03 0.180E-03 -.760E-03
   0.214E+01 0.489E+01 -.395E+01   -.151E+01 -.469E+01 0.375E+01   -.812E+00 -.248E+00 0.322E+00   0.145E-03 0.990E-04 -.271E-03
   0.834E+00 0.570E+01 -.430E+01   -.411E+00 -.559E+01 0.412E+01   -.527E+00 -.202E+00 0.232E+00   -.225E-03 -.811E-04 0.610E-04
   -.345E+01 -.403E+00 0.490E+01   0.346E+01 0.440E+00 -.434E+01   0.105E-01 -.262E-01 -.547E+00   -.146E-03 0.171E-03 0.103E-03
   -.331E+01 -.134E+01 0.403E+01   0.330E+01 0.138E+01 -.358E+01   0.141E-01 0.151E+00 -.344E+00   0.184E-03 -.882E-04 -.339E-04
   0.355E+01 0.170E+01 -.515E+01   -.359E+01 -.166E+01 0.459E+01   -.410E-01 -.198E+00 0.611E+00   0.203E-05 -.219E-03 -.144E-03
   0.362E+01 0.103E+01 -.512E+01   -.364E+01 -.106E+01 0.458E+01   -.568E-01 -.669E-01 0.598E+00   0.297E-03 0.145E-03 -.455E-04
   0.269E+02 -.101E+02 -.539E+01   -.295E+02 0.120E+02 0.545E+01   0.259E+01 -.189E+01 0.329E+00   -.167E-02 0.752E-03 -.364E-02
   0.236E+02 -.933E+01 -.785E+01   -.263E+02 0.113E+02 0.769E+01   0.316E+01 -.142E+01 0.388E+00   0.148E-03 -.190E-02 -.399E-02
   -.258E+02 0.681E+01 0.186E+01   0.287E+02 -.905E+01 -.211E+01   -.266E+01 0.285E+01 0.485E+00   -.334E-02 0.104E-02 0.242E-02
   -.289E+02 0.137E+02 0.688E+01   0.313E+02 -.154E+02 -.708E+01   -.248E+01 0.135E+01 0.172E+00   -.643E-03 0.365E-03 0.395E-02
   -.106E+02 -.927E+01 -.126E+02   0.117E+02 0.938E+01 0.139E+02   -.119E+01 -.313E+00 -.860E+00   0.616E-02 -.423E-02 0.116E-02
   -.112E+02 -.815E+01 -.121E+02   0.121E+02 0.848E+01 0.133E+02   -.858E+00 -.467E+00 -.127E+01   0.569E-02 -.130E-02 -.157E-02
   0.148E+02 0.132E+02 0.168E+02   -.161E+02 -.133E+02 -.177E+02   0.886E+00 -.365E+00 0.133E+00   0.868E-03 -.790E-03 -.173E-02
   0.116E+02 0.774E+01 0.132E+02   -.124E+02 -.804E+01 -.146E+02   0.933E+00 0.445E+00 0.886E+00   -.245E-02 0.337E-02 0.232E-03
   0.113E+02 -.120E+01 -.122E+02   -.115E+02 0.110E+01 0.111E+02   0.581E+00 0.823E-01 0.928E+00   0.478E-03 0.282E-02 0.194E-02
   0.112E+02 -.897E+00 -.854E+01   -.113E+02 0.106E+01 0.809E+01   0.114E+01 -.123E+00 0.429E+00   -.437E-02 -.744E-03 0.439E-02
   -.206E+02 0.157E+00 0.107E+02   0.202E+02 -.473E-01 -.102E+02   0.681E+00 0.232E+00 -.818E+00   -.174E-03 -.443E-02 0.105E-02
   -.156E+02 -.221E+01 0.594E+01   0.156E+02 0.179E+01 -.537E+01   -.184E-01 0.470E+00 0.354E+00   -.100E-02 0.508E-02 -.149E-02
   0.718E+02 0.486E+02 0.642E+02   -.730E+02 -.511E+02 -.652E+02   0.127E+01 0.248E+01 0.949E+00   0.180E-02 0.267E-02 -.576E-02
   0.736E+02 0.508E+02 0.677E+02   -.748E+02 -.530E+02 -.688E+02   0.812E+00 0.187E+01 0.827E+00   0.153E-02 0.313E-03 -.891E-02
   -.723E+02 -.462E+02 -.644E+02   0.736E+02 0.487E+02 0.654E+02   -.155E+01 -.280E+01 -.117E+01   0.587E-04 0.211E-02 -.405E-02
   -.737E+02 -.489E+02 -.641E+02   0.748E+02 0.514E+02 0.652E+02   -.104E+01 -.241E+01 -.104E+01   -.795E-03 -.389E-02 0.245E-02
   0.417E+02 0.415E+01 -.713E+02   -.424E+02 -.418E+01 0.746E+02   0.708E+00 0.837E-01 -.362E+01   -.110E-02 0.447E-02 0.253E-02
   0.402E+02 0.487E+01 -.751E+02   -.408E+02 -.473E+01 0.784E+02   0.605E+00 -.305E+00 -.332E+01   -.256E-02 0.214E-02 0.656E-02
   -.433E+02 -.585E+01 0.780E+02   0.441E+02 0.587E+01 -.810E+02   -.861E+00 0.132E+00 0.283E+01   -.335E-02 0.135E-02 -.103E-01
   -.423E+02 -.507E+01 0.759E+02   0.430E+02 0.509E+01 -.791E+02   -.647E+00 -.772E-01 0.324E+01   0.317E-02 0.156E-02 0.135E-02
   0.459E+02 -.977E+02 0.267E+02   -.468E+02 0.996E+02 -.283E+02   0.105E+01 -.209E+01 0.162E+01   -.108E-02 -.135E-02 -.371E-02
   0.467E+02 -.977E+02 0.269E+02   -.476E+02 0.996E+02 -.285E+02   0.107E+01 -.195E+01 0.142E+01   -.182E-02 0.182E-02 -.371E-02
   -.485E+02 0.930E+02 -.237E+02   0.493E+02 -.950E+02 0.255E+02   -.611E+00 0.233E+01 -.206E+01   -.548E-02 0.284E-02 0.566E-02
   -.494E+02 0.104E+03 -.295E+02   0.501E+02 -.105E+03 0.309E+02   -.734E+00 0.122E+01 -.129E+01   -.357E-02 -.247E-02 0.401E-03
   -.299E+01 0.588E+02 0.529E+02   0.307E+01 -.632E+02 -.566E+02   -.124E+00 0.443E+01 0.366E+01   0.228E-02 -.302E-02 -.418E-02
   -.241E+00 0.597E+02 0.527E+02   0.160E+00 -.638E+02 -.563E+02   -.202E+00 0.417E+01 0.372E+01   0.383E-02 -.387E-02 -.659E-02
   -.844E-01 -.622E+02 -.549E+02   0.462E-01 0.667E+02 0.585E+02   0.404E+00 -.418E+01 -.340E+01   0.115E-02 0.169E-02 -.468E-02
   0.840E+01 -.592E+02 -.513E+02   -.844E+01 0.637E+02 0.549E+02   -.130E+00 -.443E+01 -.376E+01   -.230E-02 0.150E-02 -.164E-02
   -.912E+02 0.475E+02 0.334E+02   0.934E+02 -.491E+02 -.348E+02   -.206E+01 0.162E+01 0.125E+01   0.105E-02 0.312E-02 0.679E-02
   -.928E+02 0.468E+02 0.324E+02   0.949E+02 -.484E+02 -.339E+02   -.207E+01 0.154E+01 0.142E+01   -.327E-02 0.868E-02 -.208E-02
   0.945E+02 -.477E+02 -.325E+02   -.966E+02 0.493E+02 0.339E+02   0.196E+01 -.157E+01 -.133E+01   0.208E-02 0.116E-02 -.399E-02
   0.894E+02 -.449E+02 -.318E+02   -.915E+02 0.466E+02 0.332E+02   0.230E+01 -.186E+01 -.152E+01   0.216E-02 -.335E-02 -.362E-02
   0.541E+01 0.639E+01 -.100E+03   -.517E+01 -.682E+01 0.104E+03   -.256E+00 0.500E+00 -.348E+01   0.291E-02 -.456E-02 0.166E-02
   0.608E+01 0.589E+01 -.105E+03   -.579E+01 -.620E+01 0.108E+03   -.315E+00 0.334E+00 -.296E+01   0.215E-02 0.150E-02 -.990E-03
   -.440E+01 -.314E+01 0.991E+02   0.412E+01 0.354E+01 -.103E+03   0.342E+00 -.562E+00 0.388E+01   0.165E-02 0.482E-03 0.469E-02
   -.569E+01 -.470E+01 0.962E+02   0.540E+01 0.502E+01 -.996E+02   0.228E+00 -.362E+00 0.394E+01   -.349E-02 -.235E-02 0.690E-02
   -.633E+01 -.929E+02 0.112E+02   0.571E+01 0.957E+02 -.118E+02   0.625E+00 -.268E+01 0.573E+00   0.669E-02 -.574E-03 0.224E-02
   -.645E+01 -.933E+02 0.110E+02   0.571E+01 0.961E+02 -.116E+02   0.759E+00 -.269E+01 0.521E+00   0.479E-02 0.112E-01 0.388E-02
   0.691E+01 0.890E+02 -.898E+01   -.632E+01 -.919E+02 0.966E+01   -.620E+00 0.297E+01 -.707E+00   0.286E-02 0.299E-02 0.848E-03
   0.980E+01 0.901E+02 -.833E+01   -.913E+01 -.930E+02 0.902E+01   -.657E+00 0.320E+01 -.760E+00   -.148E-02 0.144E-02 0.216E-02
   0.218E+02 0.783E+00 -.924E+02   -.225E+02 -.125E+01 0.956E+02   0.720E+00 0.604E+00 -.324E+01   0.385E-02 -.637E-02 0.130E-02
   0.206E+02 -.105E+01 -.932E+02   -.211E+02 0.612E+00 0.963E+02   0.475E+00 0.508E+00 -.313E+01   -.361E-02 0.938E-03 -.440E-03
   -.237E+02 -.855E+00 0.935E+02   0.242E+02 0.136E+01 -.966E+02   -.373E+00 -.565E+00 0.318E+01   -.820E-03 0.467E-03 0.132E-02
   -.212E+02 -.301E+01 0.968E+02   0.218E+02 0.326E+01 -.997E+02   -.495E+00 -.150E+00 0.242E+01   -.201E-02 0.115E-02 -.526E-02
   0.805E+01 -.903E+02 0.369E+01   -.733E+01 0.932E+02 -.422E+01   -.858E+00 -.313E+01 0.589E+00   -.530E-02 0.419E-02 0.359E-02
   0.857E+01 -.913E+02 0.424E+01   -.795E+01 0.942E+02 -.471E+01   -.622E+00 -.302E+01 0.517E+00   -.167E-02 0.865E-03 0.698E-02
   -.946E+01 0.932E+02 -.818E+01   0.887E+01 -.960E+02 0.859E+01   0.622E+00 0.284E+01 -.476E+00   -.295E-02 -.120E-01 -.154E-02
   -.903E+01 0.962E+02 -.328E+01   0.839E+01 -.990E+02 0.376E+01   0.724E+00 0.242E+01 -.614E+00   0.279E-02 0.360E-02 0.347E-02
   -.790E+02 0.563E+02 0.428E+02   0.805E+02 -.574E+02 -.440E+02   -.162E+01 0.130E+01 0.137E+01   0.177E-02 0.139E-02 0.410E-02
   -.751E+02 0.526E+02 0.410E+02   0.768E+02 -.538E+02 -.420E+02   -.233E+01 0.151E+01 0.121E+01   0.190E-02 -.440E-02 -.483E-02
   0.813E+02 -.602E+02 -.462E+02   -.828E+02 0.614E+02 0.472E+02   0.130E+01 -.104E+01 -.667E+00   0.221E-02 -.313E-02 -.129E-02
   0.767E+02 -.562E+02 -.425E+02   -.782E+02 0.573E+02 0.437E+02   0.187E+01 -.123E+01 -.141E+01   0.820E-03 0.522E-02 -.348E-03
   0.960E+02 0.207E+02 0.448E+02   -.978E+02 -.207E+02 -.468E+02   0.141E+01 -.207E+00 0.197E+01   0.648E-03 -.197E-02 0.219E-02
   0.948E+02 0.189E+02 0.472E+02   -.967E+02 -.188E+02 -.492E+02   0.137E+01 -.195E+00 0.178E+01   -.463E-02 -.230E-02 0.252E-02
   -.911E+02 -.184E+02 -.424E+02   0.932E+02 0.184E+02 0.445E+02   -.214E+01 -.524E-01 -.211E+01   -.342E-03 -.412E-02 -.421E-02
   -.903E+02 -.179E+02 -.435E+02   0.923E+02 0.178E+02 0.456E+02   -.210E+01 0.233E+00 -.238E+01   0.434E-02 0.229E-02 0.884E-03
 -----------------------------------------------------------------------------------------------
   -.301E+00 0.304E+00 -.159E+01   0.171E-12 0.195E-12 0.320E-12   0.284E+00 -.318E+00 0.160E+01   0.660E-02 0.132E-01 -.464E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91842      5.47509      8.31798         0.035193     -0.042169      0.044969
      6.16145     11.34492      6.99012         0.035776     -0.032599     -0.000004
      8.03593      0.32009     -2.19194        -0.127651      0.052800      0.042732
      9.21439      6.27040     -3.58476         0.004419      0.013600     -0.036062
      5.10755      2.72442     -1.21969        -0.038718      0.117601     -0.054927
      6.29090      8.68908     -2.63808         0.083538     -0.025470      0.087802
      7.83789      2.98546      7.40689        -0.038159      0.036916     -0.081015
      9.02598      8.94592      5.97379         0.033891     -0.055978      0.085946
     10.29435      2.76476     -1.10010         0.029685      0.036307      0.042310
     11.55142      8.68644     -2.57327        -0.029488      0.028243      0.106513
      2.61587      3.03124      7.28263         0.020687     -0.031713     -0.038467
      3.85388      8.91694      5.88409         0.081061      0.010622     -0.012448
      0.51648      0.93702      9.16916        -0.016813      0.065675      0.026169
      1.72705      6.90528      7.75521         0.072547     -0.137878      0.041321
     12.39817      4.82470     -2.91782        -0.021713      0.027418     -0.093942
     13.59524     10.80866     -4.39230         0.143076     -0.192990     -0.031525
      8.41851      1.66673      4.75812         0.025593     -0.025986      0.054855
      9.66373      7.59922      3.37431        -0.101689     -0.043340      0.025438
      4.51240      4.18244      1.30553        -0.070574      0.053985      0.110907
      5.70977     10.03079      0.00877         0.090233      0.055734     -0.061065
      4.38108      1.64905      4.24824        -0.066603      0.066656      0.146262
      5.64469      7.52726      2.82458        -0.089682      0.066385      0.202789
      8.58565      4.12995      1.88174        -0.175945     -0.048618      0.115495
      9.79223     10.11918      0.47004        -0.104119     -0.091477      0.059114
     10.97449      4.14864      5.69455         0.017499      0.011129      0.017079
     12.18899      9.97203      4.27593         0.003614      0.186834      0.102865
      1.96423      1.73008      0.43723        -0.079253     -0.159497      0.057747
      3.19489      7.60846     -0.95228        -0.081218     -0.096816      0.053285
      3.62092      5.60008      4.49482         0.008113     -0.037462      0.387119
      4.82445     11.48354      3.10432         0.447497      0.544848      0.224461
      9.29321      0.18042      1.66114         0.272935      0.613764      0.237501
     10.52436      6.11043      0.28830        -0.092366     -0.328898     -0.024916
      7.30658      5.61889      5.13439        -0.086779     -0.203561      0.416918
      8.51849     11.53748      3.72057         0.045173     -0.140013     -0.049581
      5.65117      0.18532      1.07025        -0.365684     -0.448296     -0.775653
      6.84744      6.08105     -0.35290         0.130440      0.146310     -0.487206
      2.74191      4.08194     10.12099         0.354619     -0.013366     -0.100845
      3.92776      9.98501      8.71626         1.069408      0.043841     -0.019760
     10.19610      1.69718     -3.92818         0.283223      0.337558     -0.307755
     11.41868      7.60934     -5.36812        -0.050115      0.058002      0.927697
      2.76540      4.26055      3.22641         0.080369      0.043916     -0.068574
      3.99784     10.19463      1.81042        -0.317043     -0.331275     -0.254575
     10.17506      1.54010      2.93667        -0.272681     -0.285388     -0.134828
     11.37311      7.42898      1.57871         0.087974      0.067699      0.047269
      3.19420      5.32355      6.47647         0.002530      0.057161     -0.310117
      4.41730     11.23433      5.07444         0.018301     -0.160390     -0.102067
      9.75172      0.46208     -0.27516        -0.089511      0.155345     -0.224638
     10.95504      6.40448     -1.66671         0.014442     -0.061088      0.053393
      2.19405      1.59011      5.34663         0.156711     -0.149458     -0.010945
      3.42229      7.51682      3.94072         0.181078     -0.040737     -0.135027
     10.68758      4.17722      0.88251         0.131563      0.328500     -0.266755
     11.92826     10.11394     -0.58111         0.018939     -0.469086      0.137614
      5.62080      4.79204      4.06049        -0.040509      0.008018     -0.028704
      6.86251     10.69237      2.63786        -0.279584      0.062172      0.129065
      7.30303      0.99608      2.11059         0.366728      0.235411      0.205700
      8.53887      6.91576      0.73831        -0.166258     -0.004946     -0.109910
      8.74990      4.41942      4.32628         0.059639     -0.003282     -0.151022
      9.98818     10.35776      2.90599         0.046451     -0.030558     -0.068281
      4.20334      1.38265      1.86007        -0.104432      0.034415      0.026365
      5.38522      7.29058      0.45079         0.114660     -0.201591     -0.042282
      7.16071      5.33410      7.14729        -0.009901      0.067311     -0.236916
      8.37274     11.27252      5.71269        -0.021035      0.024675      0.125579
      5.78957      0.44215     -0.96766         0.066190     -0.159385      0.471377
      7.00304      6.34515     -2.38381        -0.067029     -0.048812      0.567929
      6.19896      1.67251      5.96233         0.010196      0.123365     -0.040714
      7.42304      7.57842      4.58809         0.025678      0.133598     -0.120318
      6.73224      4.11059      0.20505        -0.024364      0.123434     -0.021447
      7.94672     10.02015     -1.18266         0.003122      0.287558     -0.068046
      2.86937      3.77097     -0.53283         0.084060      0.133862     -0.068312
      4.08086      9.69422     -1.93855        -0.043887      0.074310     -0.030990
     10.04833      2.00543      6.71793         0.072575     -0.064324      0.097790
     11.27905      7.88547      5.31911         0.017421      0.101312     -0.497144
      1.77117      0.19483     11.18627        -0.141783     -0.235437      0.071932
      2.97458      6.11151      9.79122        -0.009521     -0.115481      0.053106
     11.17752      5.59290     -4.99830         0.033953      0.036433     -0.067515
     12.38351     11.51151     -6.41171         0.093970     -0.294272     -0.130410
      4.30534      3.09757      9.16123        -0.158720      0.126158      0.204530
      5.55587      8.99276      7.78011        -0.674976      0.292229      0.149244
      8.64848      2.68343     -3.01476        -0.121721      0.089581      0.259408
      9.84159      8.59968     -4.40108         0.327492     -0.099997     -0.256778
      1.02461      3.48539      9.19613        -0.431982     -0.134654     -0.055659
      2.22759      9.38607      7.79090        -0.484591     -0.123761     -0.210577
     11.95064      2.31366     -3.00516        -0.097671     -0.099373     -0.074385
     13.16840      8.20441     -4.40493        -0.119367      0.087721     -0.251913
 -----------------------------------------------------------------------------------
    total drift:                               -0.010879     -0.001005      0.003574


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -369.16515508 eV

  energy  without entropy=     -369.16515508  energy(sigma->0) =     -369.16515508
 
 d Force =-0.4882376E-01[-0.553E-01,-0.423E-01]  d Energy =-0.5076901E-01 0.195E-02
 d Force =-0.3733226E+00[-0.416E+00,-0.331E+00]  d Ewald  =-0.2663143E+01 0.229E+01


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


    POTLOK:  cpu time    0.0740: real time    0.0742


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


 stress matrix after NEB project (eV)
     -1.89339      1.54693      1.37973
      1.54693     -1.48949      1.30004
      1.37973      1.30004     -3.40892
  FORCES: max atom, RMS     1.070488    0.350615
  FORCE total and by dimension    3.213442    1.069408
  Stress total and by dimension    5.421967    3.408917
           RANDOM_SEED =         169691823         41889767

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -369.165155  see above
  kinetic energy EKIN   =         0.648273
  kin. lattice  EKIN_LAT=         0.012620  (temperature   58.77 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -368.504262 eV

  maximum distance moved by ions :      0.15E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :    58.769
 mean temperature <T/S>/<1/S>  :    58.769

    WAVPRE:  cpu time    0.0860: real time    0.0865
 FEWALD executed in parallel
    FEWALD:  cpu time    0.0020: real time    0.0024
    GENKIN:  cpu time    0.0010: real time    0.0009

 real space projection operators:
  total allocation   :      14996.66 KBytes
  max/ min on nodes  :       3751.41       3744.88

    ORTHCH:  cpu time    0.0890: real time    0.0899
 Prediction of Wavefunctions ALPHA= 1.079 BETA=-0.148
     LOOP+:  cpu time    5.7271: real time    5.7839


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


    POTLOK:  cpu time    0.0640: real time    0.0646
    SETDIJ:  cpu time    0.0060: real time    0.0055
     EDDAV:  cpu time    0.8609: real time    0.8608
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0470: real time    0.0472
    MIXING:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    0.9828: real time    0.9844

 eigenvalue-minimisations  :   456
 total energy-change (2. order) : 0.4286521E-01  (-0.2590914E-01)
 number of electron     351.9999999 magnetization 
 augmentation part      -42.0503233 magnetization 

 Broyden mixing:
  rms(total) = 0.18624E-01    rms(broyden)= 0.18619E-01
  rms(prec ) = 0.23550E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       283.47653575
  Ewald energy   TEWEN  =    -11189.20413530
  -Hartree energ DENC   =     -3516.87601853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       490.56604889
  PAW double counting   =      5784.51953189    -5399.42661965
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1263.07848785
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.12229453 eV

  energy without entropy =     -369.12229453  energy(sigma->0) =     -369.12229453


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




----------------------------------------- Iteration    9(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0620: real time    0.0633
    SETDIJ:  cpu time    0.0050: real time    0.0054
    EDDIAG:  cpu time    0.1420: real time    0.1422
  RMM-DIIS:  cpu time    0.5559: real time    0.5560
    ORTHCH:  cpu time    0.0130: real time    0.0136
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0460: real time    0.0461
    MIXING:  cpu time    0.0040: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    0.8329: real time    0.8411

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.3668080E-02  (-0.4816965E-02)
 number of electron     351.9999999 magnetization 
 augmentation part      -42.0450755 magnetization 

 Broyden mixing:
  rms(total) = 0.82762E-02    rms(broyden)= 0.82735E-02
  rms(prec ) = 0.11245E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5936
  2.3378  2.2939  0.8277  2.1317  2.0727  1.9656  1.2857  1.2857  1.0212  1.2061
  1.5017  1.5017  1.4424  1.4424  1.6616  1.5201

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       283.47653575
  Ewald energy   TEWEN  =    -11189.20413530
  -Hartree energ DENC   =     -3518.24095981
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       490.62637986
  PAW double counting   =      5784.41661478    -5399.32232187
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1261.77892630
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.12596261 eV

  energy without entropy =     -369.12596261  energy(sigma->0) =     -369.12596261


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




----------------------------------------- Iteration    9(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0630: real time    0.0635
    SETDIJ:  cpu time    0.0050: real time    0.0053
    EDDIAG:  cpu time    0.1420: real time    0.1418
  RMM-DIIS:  cpu time    0.5909: real time    0.5909
    ORTHCH:  cpu time    0.0130: real time    0.0127
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0470: real time    0.0471
    MIXING:  cpu time    0.0050: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    0.8679: real time    0.8764

 eigenvalue-minimisations  :   470
 total energy-change (2. order) : 0.2072977E-03  (-0.1772753E-03)
 number of electron     351.9999999 magnetization 
 augmentation part      -42.0447414 magnetization 

 Broyden mixing:
  rms(total) = 0.61351E-02    rms(broyden)= 0.61345E-02
  rms(prec ) = 0.83128E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6323
  2.3364  2.3016  2.1376  2.0730  1.9725  1.2656  1.2656  1.0211  1.7157  1.7157
  1.5062  1.5062  1.4489  1.4489  1.2525  1.3910  1.3910

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       283.47653575
  Ewald energy   TEWEN  =    -11189.20413530
  -Hartree energ DENC   =     -3518.27224670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       490.62697017
  PAW double counting   =      5784.36524241    -5399.27033068
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1261.74864123
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.12575531 eV

  energy without entropy =     -369.12575531  energy(sigma->0) =     -369.12575531


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




----------------------------------------- Iteration    9(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0640: real time    0.0635
    SETDIJ:  cpu time    0.0050: real time    0.0053
    EDDIAG:  cpu time    0.1430: real time    0.1429
  RMM-DIIS:  cpu time    0.5299: real time    0.5294
    ORTHCH:  cpu time    0.0120: real time    0.0126
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0470: real time    0.0469
    MIXING:  cpu time    0.0040: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    0.8069: real time    0.8157

 eigenvalue-minimisations  :   429
 total energy-change (2. order) : 0.1473801E-03  (-0.1018614E-03)
 number of electron     351.9999999 magnetization 
 augmentation part      -42.0446050 magnetization 

 Broyden mixing:
  rms(total) = 0.17232E-02    rms(broyden)= 0.17230E-02
  rms(prec ) = 0.23798E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6001
  1.2823  1.2823  1.0477  1.0477  1.0009  1.2313  1.5078  1.5078  1.4462  1.4462
  1.5612  1.5612  2.3365  2.2934  1.9693  2.1500  2.0650  2.0650

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       283.47653575
  Ewald energy   TEWEN  =    -11189.20413530
  -Hartree energ DENC   =     -3518.30290564
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       490.62653222
  PAW double counting   =      5784.59099547    -5399.49883374
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1261.71464696
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.12560793 eV

  energy without entropy =     -369.12560793  energy(sigma->0) =     -369.12560793


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




----------------------------------------- Iteration    9(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0630: real time    0.0635
    SETDIJ:  cpu time    0.0060: real time    0.0054
    EDDIAG:  cpu time    0.1420: real time    0.1425
  RMM-DIIS:  cpu time    0.3549: real time    0.3553
    ORTHCH:  cpu time    0.0130: real time    0.0127
       DOS:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.5809: real time    0.5891

 eigenvalue-minimisations  :   268
 total energy-change (2. order) : 0.7117284E-05  (-0.3070672E-05)
 number of electron     351.9999999 magnetization 
 augmentation part      -42.0446050 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       283.47653575
  Ewald energy   TEWEN  =    -11189.20413530
  -Hartree energ DENC   =     -3518.30732197
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       490.62707643
  PAW double counting   =      5784.65942464    -5399.56820726
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1261.70982337
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.12560081 eV

  energy without entropy =     -369.12560081  energy(sigma->0) =     -369.12560081


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




 average (electrostatic) potential at core
  the test charge radii are     0.9748  0.9587  0.9698
  (the norm of the test charge is              1.0000)
       1 -27.4125       2 -27.4647       3 -27.4789       4 -27.4280       5 -27.3410
       6 -27.3097       7 -27.2878       8 -27.4226       9 -27.4416      10 -27.4081
      11 -27.2680      12 -27.4166      13 -27.5040      14 -27.5207      15 -27.4810
      16 -27.5319      17 -27.9521      18 -27.9925      19 -27.9470      20 -27.9753
      21 -27.6754      22 -27.7867      23 -27.6301      24 -27.6970      25 -27.4947
      26 -27.6451      27 -27.4744      28 -27.4528      29 -88.1626      30 -88.1345
      31 -88.2428      32 -88.2223      33 -88.3606      34 -88.3582      35 -88.4061
      36 -88.4246      37 -88.0064      38 -88.1081      39 -88.0110      40 -88.0351
      41 -88.6775      42 -88.7235      43 -88.6560      44 -88.7211      45 -88.5561
      46 -88.6148      47 -88.6871      48 -88.6574      49 -88.4260      50 -88.5398
      51 -88.5573      52 -88.6670      53 -89.7503      54 -89.7007      55 -89.9158
      56 -89.7935      57 -88.8953      58 -88.8870      59 -88.9132      60 -88.9939
      61 -88.6826      62 -88.7492      63 -88.7002      64 -88.7156      65 -88.8499
      66 -88.8940      67 -88.9098      68 -88.8407      69 -88.5161      70 -88.5579
      71 -88.4096      72 -88.6181      73 -88.4261      74 -88.3743      75 -88.3657
      76 -88.4602      77 -88.3745      78 -88.4127      79 -88.4502      80 -88.4146
      81 -88.4803      82 -88.6903      83 -88.4769      84 -88.4702
 
 
 
 E-fermi :   1.9135     XC(G=0):  -8.0999     alpha+bet : -8.9365


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.7332      2.00000
      2     -13.5917      2.00000
      3     -13.5648      2.00000
      4     -13.5448      2.00000
      5     -13.0143      2.00000
      6     -13.0103      2.00000
      7     -12.9794      2.00000
      8     -12.9599      2.00000
      9     -12.9511      2.00000
     10     -12.9409      2.00000
     11     -12.9148      2.00000
     12     -12.8771      2.00000
     13     -10.9818      2.00000
     14     -10.8336      2.00000
     15     -10.8118      2.00000
     16     -10.7863      2.00000
     17     -10.5506      2.00000
     18     -10.5224      2.00000
     19     -10.4624      2.00000
     20     -10.4523      2.00000
     21     -10.4518      2.00000
     22     -10.3902      2.00000
     23     -10.3715      2.00000
     24     -10.3651      2.00000
     25     -10.3205      2.00000
     26     -10.2831      2.00000
     27     -10.2511      2.00000
     28     -10.2427      2.00000
     29     -10.2318      2.00000
     30     -10.2131      2.00000
     31     -10.1923      2.00000
     32     -10.1678      2.00000
     33     -10.1173      2.00000
     34     -10.0872      2.00000
     35     -10.0615      2.00000
     36     -10.0479      2.00000
     37     -10.0071      2.00000
     38      -9.9894      2.00000
     39      -9.9623      2.00000
     40      -9.9115      2.00000
     41      -9.8751      2.00000
     42      -9.8738      2.00000
     43      -9.8622      2.00000
     44      -9.8339      2.00000
     45      -6.8679      2.00000
     46      -6.8051      2.00000
     47      -6.7252      2.00000
     48      -6.5776      2.00000
     49      -6.2123      2.00000
     50      -5.8627      2.00000
     51      -5.7923      2.00000
     52      -5.7603      2.00000
     53      -5.7259      2.00000
     54      -5.7100      2.00000
     55      -5.6579      2.00000
     56      -5.5673      2.00000
     57      -3.9477      2.00000
     58      -3.8584      2.00000
     59      -3.8289      2.00000
     60      -3.7173      2.00000
     61      -3.4520      2.00000
     62      -3.2958      2.00000
     63      -3.2704      2.00000
     64      -3.2325      2.00000
     65      -3.2189      2.00000
     66      -3.1390      2.00000
     67      -3.0944      2.00000
     68      -3.0454      2.00000
     69      -3.0002      2.00000
     70      -2.9299      2.00000
     71      -2.9162      2.00000
     72      -2.8358      2.00000
     73      -2.8130      2.00000
     74      -2.8010      2.00000
     75      -2.7118      2.00000
     76      -2.6975      2.00000
     77      -2.6850      2.00000
     78      -2.6220      2.00000
     79      -2.6073      2.00000
     80      -2.5394      2.00000
     81      -2.5130      2.00000
     82      -2.4692      2.00000
     83      -2.4488      2.00000
     84      -2.4123      2.00000
     85      -2.3880      2.00000
     86      -2.3461      2.00000
     87      -2.2979      2.00000
     88      -2.2557      2.00000
     89      -2.2207      2.00000
     90      -2.1028      2.00000
     91      -2.0459      2.00000
     92      -2.0211      2.00000
     93      -1.1475      2.00000
     94      -1.0555      2.00000
     95      -0.8913      2.00000
     96      -0.8793      2.00000
     97      -0.7908      2.00000
     98      -0.7623      2.00000
     99      -0.7400      2.00000
    100      -0.6890      2.00000
    101      -0.6765      2.00000
    102      -0.6568      2.00000
    103      -0.6146      2.00000
    104      -0.5261      2.00000
    105      -0.4949      2.00000
    106      -0.4553      2.00000
    107      -0.4368      2.00000
    108      -0.3902      2.00000
    109      -0.3446      2.00000
    110      -0.3212      2.00000
    111      -0.3164      2.00000
    112      -0.2069      2.00000
    113      -0.1816      2.00000
    114      -0.1742      2.00000
    115      -0.1534      2.00000
    116      -0.1250      2.00000
    117      -0.0923      2.00000
    118      -0.0676      2.00000
    119      -0.0571      2.00000
    120      -0.0303      2.00000
    121       0.0124      2.00000
    122       0.0242      2.00000
    123       0.1315      2.00000
    124       0.1516      2.00000
    125       0.1615      2.00000
    126       0.1761      2.00000
    127       0.2218      2.00000
    128       0.2300      2.00000
    129       0.2570      2.00000
    130       0.2744      2.00000
    131       0.3040      2.00000
    132       0.3490      2.00000
    133       0.3542      2.00000
    134       0.3729      2.00000
    135       0.4223      2.00000
    136       0.4451      2.00000
    137       0.4664      2.00000
    138       0.4856      2.00000
    139       0.5018      2.00000
    140       0.5550      2.00000
    141       0.5664      2.00000
    142       0.5841      2.00000
    143       0.6140      2.00000
    144       0.6467      2.00000
    145       0.6638      2.00000
    146       0.7123      2.00000
    147       0.7419      2.00000
    148       0.7508      2.00000
    149       0.7800      2.00000
    150       0.7833      2.00000
    151       0.8248      2.00000
    152       0.8803      2.00000
    153       0.9166      2.00000
    154       0.9480      2.00000
    155       0.9800      2.00000
    156       0.9832      2.00000
    157       1.0228      2.00000
    158       1.0247      2.00000
    159       1.0456      2.00000
    160       1.0667      2.00000
    161       1.0834      2.00000
    162       1.1428      2.00000
    163       1.1535      2.00000
    164       1.1797      2.00000
    165       1.2597      2.00000
    166       1.2682      2.00000
    167       1.2875      2.00000
    168       1.2929      2.00000
    169       1.3548      2.00000
    170       1.3696      2.00000
    171       1.3945      2.00000
    172       1.4824      2.00000
    173       1.5190      2.00000
    174       1.5401      2.00000
    175       1.6289      2.00000
    176       1.6727      2.00000
    177       4.1516      0.00000
    178       4.1856      0.00000
    179       4.2893      0.00000
    180       4.4559      0.00000
    181       4.4981      0.00000
    182       4.5621      0.00000
    183       4.5860      0.00000
    184       4.8333      0.00000
    185       4.8824      0.00000
    186       4.9456      0.00000
    187       4.9713      0.00000
    188       5.1355      0.00000
    189       5.1484      0.00000
    190       5.1992      0.00000
    191       5.2852      0.00000
    192       5.2887      0.00000
    193       5.3408      0.00000
    194       5.5225      0.00000
    195       5.5312      0.00000
    196       5.5620      0.00000
    197       5.6296      0.00000
    198       5.7394      0.00000
    199       5.7668      0.00000
    200       5.7745      0.00000
    201       5.8334      0.00000
    202       5.8678      0.00000
    203       5.9158      0.00000
    204       5.9307      0.00000
    205       5.9377      0.00000
    206       6.0410      0.00000
    207       6.0719      0.00000
    208       6.1162      0.00000
    209       6.1782      0.00000
    210       6.2155      0.00000
    211       6.3431      0.00000
    212       6.3662      0.00000
    213       6.4077      0.00000
    214       6.4537      0.00000
    215       6.5024      0.00000
    216       6.5924      0.00000
    217       6.6038      0.00000
    218       6.7384      0.00000
    219       6.7595      0.00000
    220       6.8099      0.00000
    221       6.8977      0.00000
    222       6.9328      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
  1.165  -0.036   0.002   0.000   0.002
 -0.036  -0.055  -0.000  -0.000  -0.000
  0.002  -0.000  -0.399  -0.000  -0.000
  0.000  -0.000  -0.000  -0.399  -0.000
  0.002  -0.000  -0.000  -0.000  -0.400
 total augmentation occupancy for first ion, spin component:           1
  0.558  -0.060  -0.026  -0.009  -0.034
 -0.060   0.007   0.003   0.001   0.005
 -0.026   0.003   0.042   0.001  -0.003
 -0.009   0.001   0.001   0.058  -0.011
 -0.034   0.005  -0.003  -0.011   0.071


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.069   0.124   0.000   0.192
  2        0.069   0.124   0.000   0.192
  3        0.070   0.126   0.000   0.196
  4        0.069   0.125   0.000   0.194
  5        0.083   0.149   0.000   0.231
  6        0.083   0.152   0.000   0.235
  7        0.083   0.151   0.000   0.234
  8        0.081   0.145   0.000   0.227
  9        0.075   0.132   0.000   0.207
 10        0.077   0.136   0.000   0.213
 11        0.078   0.137   0.000   0.215
 12        0.076   0.133   0.000   0.209
 13        0.072   0.125   0.000   0.197
 14        0.073   0.128   0.000   0.201
 15        0.073   0.126   0.000   0.199
 16        0.074   0.128   0.000   0.202
 17        0.068   0.112   0.000   0.180
 18        0.069   0.115   0.000   0.184
 19        0.069   0.115   0.000   0.184
 20        0.069   0.115   0.000   0.184
 21        0.077   0.129   0.000   0.205
 22        0.075   0.125   0.000   0.200
 23        0.082   0.140   0.000   0.221
 24        0.080   0.135   0.000   0.215
 25        0.074   0.126   0.000   0.200
 26        0.073   0.125   0.000   0.198
 27        0.077   0.134   0.000   0.210
 28        0.078   0.135   0.000   0.213
 29        0.979   1.363   0.000   2.342
 30        0.980   1.370   0.000   2.349
 31        0.979   1.376   0.000   2.355
 32        0.979   1.367   0.000   2.346
 33        0.978   1.368   0.000   2.346
 34        0.977   1.374   0.000   2.351
 35        0.978   1.367   0.000   2.345
 36        0.980   1.352   0.000   2.333
 37        0.971   1.367   0.000   2.338
 38        0.972   1.359   0.000   2.331
 39        0.971   1.369   0.000   2.339
 40        0.971   1.362   0.000   2.333
 41        1.343   2.408   0.000   3.751
 42        1.342   2.428   0.000   3.770
 43        1.344   2.397   0.000   3.741
 44        1.341   2.420   0.000   3.762
 45        1.337   2.427   0.000   3.763
 46        1.337   2.433   0.000   3.770
 47        1.335   2.448   0.000   3.783
 48        1.336   2.435   0.000   3.771
 49        1.348   2.404   0.000   3.752
 50        1.349   2.408   0.000   3.757
 51        1.350   2.406   0.000   3.756
 52        1.349   2.428   0.000   3.777
 53        1.366   2.334   0.000   3.700
 54        1.366   2.332   0.000   3.698
 55        1.365   2.351   0.000   3.716
 56        1.366   2.333   0.000   3.699
 57        1.339   2.416   0.000   3.755
 58        1.338   2.415   0.000   3.754
 59        1.340   2.416   0.000   3.756
 60        1.339   2.413   0.000   3.752
 61        1.339   2.416   0.000   3.755
 62        1.338   2.427   0.000   3.766
 63        1.339   2.413   0.000   3.751
 64        1.341   2.406   0.000   3.746
 65        1.339   2.428   0.000   3.766
 66        1.339   2.426   0.000   3.765
 67        1.340   2.418   0.000   3.757
 68        1.340   2.414   0.000   3.753
 69        1.331   2.441   0.000   3.773
 70        1.332   2.439   0.000   3.771
 71        1.333   2.429   0.000   3.762
 72        1.331   2.450   0.000   3.782
 73        1.337   2.430   0.000   3.767
 74        1.336   2.435   0.000   3.771
 75        1.337   2.433   0.000   3.770
 76        1.336   2.447   0.000   3.783
 77        1.344   2.408   0.000   3.751
 78        1.344   2.397   0.000   3.741
 79        1.343   2.426   0.000   3.768
 80        1.343   2.404   0.000   3.747
 81        1.338   2.429   0.000   3.766
 82        1.338   2.435   0.000   3.772
 83        1.338   2.412   0.000   3.750
 84        1.339   2.405   0.000   3.745
------------------------------------------------
tot       72.850 126.261   0.000 199.111
 
    CHARGE:  cpu time    0.0450: real time    0.0456
    FORLOC:  cpu time    0.0350: real time    0.0349
    FORNL :  cpu time    0.2850: real time    0.2845
    STRESS:  cpu time    0.8439: real time    0.8430
    FORCOR:  cpu time    0.0960: real time    0.0974
    FORHAR:  cpu time    0.0490: real time    0.0476
    MIXING:  cpu time    0.0050: real time    0.0046
    OFIELD:  cpu time    0.0000: real time    0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   283.47654   283.47654   283.47654
  Ewald   -4109.43947 -3663.97112 -3415.87267    50.54289   -50.96881    77.22219
  Hartree  1060.03615  1224.07972  1234.17245    68.38575   -70.93783    49.75847
  E(xc)   -1200.04414 -1199.12269 -1198.59312    -0.15425     0.00854     0.31347
  Local   -3363.65354 -3937.37025 -4161.11747  -129.55090   136.17877  -125.03049
  n-local  3881.85373  3904.32757  3918.34649     1.66341    -1.36376    -0.84547
  augment  -883.36085  -881.10132  -878.44772    -1.09130     1.21308    -0.08135
  Kinetic  4328.98075  4267.66538  4214.79986    12.05509   -12.96214     0.34960
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.15085    -2.01617    -3.23565     1.85069     1.16784     1.68641
  in kB      -1.95311    -1.83082    -2.93819     1.68055     1.06048     1.53138
  external pressure =       -2.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.44 kB
  total pressure  =     -1.80 kB
  Total+kin.    -1.574      -1.315      -2.499       1.689       1.013       1.497

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1764.38
      direct lattice vectors                 reciprocal lattice vectors
    11.830913875 -0.033403186 -5.093932525     0.084737235 -0.017354098  0.000608295
     2.441011104 11.820896696 -2.800503166     0.000535013  0.084648352  0.000687518
    -0.111901477 -0.102215979 12.672070861     0.034181001  0.011731103  0.079310163

  length of vectors
    12.880985500 12.390922156 12.672977154     0.086498172  0.084652835  0.087155388


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.564E+01 -.460E+01 0.488E+00   0.524E+01 0.422E+01 -.555E+00   0.446E+00 0.334E+00 0.121E+00   -.344E-03 0.330E-03 -.333E-03
   -.581E+01 -.431E+01 0.152E+01   0.536E+01 0.392E+01 -.141E+01   0.468E+00 0.357E+00 -.105E+00   -.352E-03 -.232E-03 0.313E-03
   0.675E+01 0.471E+01 -.166E+01   -.629E+01 -.435E+01 0.159E+01   -.607E+00 -.297E+00 0.116E+00   -.436E-03 -.235E-03 0.464E-03
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 -----------------------------------------------------------------------------------------------
   -.389E+00 0.596E+00 -.182E+01   -.227E-12 -.444E-12 0.355E-13   0.397E+00 -.615E+00 0.185E+01   -.125E-01 0.159E-01 -.297E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.91427      5.48526      8.31544         0.042326     -0.051345      0.052727
      6.17035     11.34840      7.00187         0.021252     -0.035287      0.001568
      8.04557      0.31462     -2.19619        -0.146739      0.063257      0.049013
      9.21811      6.27359     -3.58566        -0.010213      0.002559     -0.027358
      5.10581      2.71246     -1.21936        -0.039887      0.143470     -0.061219
      6.28500      8.68937     -2.64069         0.102927     -0.035631      0.115647
      7.83607      2.98057      7.40186        -0.030495      0.029707     -0.064925
      9.01672      8.94829      5.97779         0.050858     -0.068359      0.094477
     10.29888      2.76080     -1.09580         0.024697      0.026802      0.031771
     11.55664      8.67781     -2.57642        -0.030459      0.041562      0.114529
      2.61951      3.03462      7.28708         0.014626     -0.044590     -0.058884
      3.86268      8.91913      5.89198         0.071515      0.004848     -0.025484
      0.52237      0.93744      9.17548        -0.030058      0.075377      0.016116
      1.73268      6.91653      7.76422         0.063064     -0.153761      0.034058
     12.40048      4.81547     -2.90774        -0.036933      0.036070     -0.103940
     13.59179     10.80392     -4.39159         0.146818     -0.190261     -0.027100
      8.42656      1.66001      4.75093         0.012590     -0.029111      0.066906
      9.66622      7.59098      3.38043        -0.107806     -0.042883      0.025015
      4.51038      4.19113      1.29559        -0.070150      0.051468      0.120601
      5.70181     10.03102      0.01847         0.112547      0.058663     -0.074442
      4.38937      1.65260      4.24557        -0.099465      0.064792      0.153184
      5.65587      7.52428      2.82419        -0.109415      0.061786      0.206237
      8.58912      4.12193      1.87990        -0.209896     -0.047879      0.132438
      9.78475     10.11787      0.46725        -0.087911     -0.091653      0.074112
     10.96942      4.15730      5.69665         0.027410     -0.012778     -0.002819
     12.18825      9.96407      4.27178         0.000255      0.201206      0.123039
      1.96806      1.73981      0.43728        -0.090777     -0.188202      0.062110
      3.19464      7.60673     -0.94806        -0.078885     -0.091774      0.055114
      3.62001      5.59944      4.49761         0.020788      0.003556      0.412516
      4.82279     11.47669      3.11113         0.504847      0.754212      0.214680
      9.29441      0.17323      1.65951         0.282012      0.723634      0.151798
     10.52523      6.10396      0.29117        -0.115396     -0.302837      0.013186
      7.30901      5.61683      5.14063        -0.096486     -0.165768      0.371378
      8.51935     11.53711      3.72411         0.049010     -0.167309     -0.058936
      5.65412      0.18240      1.06803        -0.438420     -0.409223     -0.731252
      6.84719      6.08139     -0.35226         0.133856      0.048292     -0.434200
      2.74249      4.08114     10.12431         0.412059      0.000496     -0.103513
      3.92797      9.98373      8.72491         1.058959      0.068656     -0.105216
     10.19855      1.69309     -3.93277         0.249007      0.368242     -0.274814
     11.42159      7.60166     -5.36717        -0.086761      0.065788      0.948668
      2.76289      4.26025      3.23030         0.103897      0.046616     -0.059925
      3.99724     10.19914      1.81408        -0.371211     -0.411788     -0.298056
     10.17692      1.54123      2.93088        -0.276330     -0.336364     -0.148608
     11.37067      7.42191      1.58287         0.109315      0.080697      0.064334
      3.19519      5.32735      6.48362         0.000544      0.055354     -0.362827
      4.42056     11.23804      5.08167         0.012745     -0.201590     -0.070721
      9.75171      0.45661     -0.28181        -0.094388      0.143676     -0.145855
     10.95690      6.40469     -1.66016         0.025887     -0.089534      0.011640
      2.18971      1.58930      5.34763         0.202753     -0.240407      0.011141
      3.42093      7.51825      3.94430         0.204449     -0.070271     -0.129971
     10.68423      4.17248      0.89006         0.170566      0.315859     -0.300199
     11.92802     10.11003     -0.58001         0.019461     -0.520516      0.169375
      5.62502      4.79347      4.06286        -0.076344      0.009725     -0.030275
      6.86575     10.68762      2.64088        -0.303652      0.082722      0.153367
      7.30351      0.99462      2.10392         0.407679      0.234110      0.232945
      8.53973      6.91113      0.74123        -0.180197      0.001051     -0.112282
      8.75100      4.41698      4.33077         0.065156      0.005778     -0.167241
      9.99113     10.36149      2.90545         0.043512     -0.037460     -0.054600
      4.20656      1.38466      1.85931        -0.074860      0.007025      0.007783
      5.38384      7.28983      0.44857         0.105936     -0.195639     -0.003724
      7.16243      5.32825      7.15013        -0.015415      0.078799     -0.202112
      8.37351     11.27345      5.71716        -0.009929      0.026792      0.109672
      5.79220      0.43912     -0.96674         0.075794     -0.180297      0.416293
      6.99993      6.34269     -2.37896        -0.042191     -0.033139      0.501250
      6.20004      1.66980      5.95805         0.013736      0.139475     -0.042464
      7.42318      7.57994      4.59433         0.034227      0.085167     -0.114516
      6.73096      4.10523      0.20677        -0.022350      0.205976     -0.038189
      7.94404     10.02125     -1.17453        -0.009472      0.258933     -0.081942
      2.87003      3.76517     -0.53288         0.098602      0.160309     -0.064647
      4.08205      9.69499     -1.93664        -0.050695      0.053154      0.030291
     10.04823      2.00248      6.71708         0.083818     -0.057859      0.076430
     11.27842      7.88132      5.32336         0.018414      0.099813     -0.501827
      1.77227      0.19456     11.18907        -0.134047     -0.266102      0.067603
      2.97312      6.11297      9.80028        -0.000231     -0.128633      0.044257
     11.17647      5.58390     -4.99650         0.050912      0.086214     -0.052067
     12.38401     11.50914     -6.40890         0.097507     -0.321465     -0.156844
      4.30311      3.09638      9.15905        -0.136936      0.142399      0.239038
      5.55818      8.98903      7.78476        -0.711021      0.321021      0.156370
      8.65210      2.68293     -3.01735        -0.103320      0.069285      0.245666
      9.84115      8.59503     -4.39829         0.377926     -0.121570     -0.275596
      1.03123      3.48634      9.20003        -0.535420     -0.149868     -0.075040
      2.22463      9.38597      7.79913        -0.430946     -0.101745     -0.208591
     11.95269      2.30670     -3.00880        -0.084252     -0.094821     -0.067401
     13.17390      8.19668     -4.40518        -0.149870      0.080146     -0.258333
 -----------------------------------------------------------------------------------
    total drift:                               -0.004969     -0.003175      0.000384


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -369.12560081 eV

  energy  without entropy=     -369.12560081  energy(sigma->0) =     -369.12560081
 
 d Force =-0.3781826E-01[-0.449E-01,-0.307E-01]  d Energy =-0.3955427E-01 0.174E-02
 d Force =-0.1000425E+01[-0.105E+01,-0.956E+00]  d Ewald  =-0.3038890E+01 0.204E+01


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


    POTLOK:  cpu time    0.0740: real time    0.0740


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


 stress matrix after NEB project (eV)
     -2.15085      1.85069      1.68641
      1.85069     -2.01617      1.16784
      1.68641      1.16784     -3.23565
  FORCES: max atom, RMS     1.066386    0.366706
  FORCE total and by dimension    3.360912    1.058959
  Stress total and by dimension    5.867395    3.235654
           RANDOM_SEED =        1464118722        789316671

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -369.125601  see above
  kinetic energy EKIN   =         0.745624
  kin. lattice  EKIN_LAT=         0.011384  (temperature   67.32 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -368.368593 eV

  maximum distance moved by ions :      0.14E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :    67.315
 mean temperature <T/S>/<1/S>  :    67.315

    WAVPRE:  cpu time    0.0850: real time    0.0859
 FEWALD executed in parallel
    FEWALD:  cpu time    0.0020: real time    0.0024
    GENKIN:  cpu time    0.0010: real time    0.0009

 real space projection operators:
  total allocation   :      14991.04 KBytes
  max/ min on nodes  :       3750.78       3743.57

    ORTHCH:  cpu time    0.0900: real time    0.0898
 Prediction of Wavefunctions ALPHA= 1.140 BETA=-0.210
     LOOP+:  cpu time    5.7331: real time    5.7869


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


    POTLOK:  cpu time    0.0640: real time    0.0645
    SETDIJ:  cpu time    0.0060: real time    0.0056
     EDDAV:  cpu time    0.8589: real time    0.8600
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0470: real time    0.0465
    MIXING:  cpu time    0.0030: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    0.9819: real time    0.9833

 eigenvalue-minimisations  :   456
 total energy-change (2. order) : 0.4630427E-01  (-0.2454240E-01)
 number of electron     352.0000004 magnetization 
 augmentation part      -42.0491692 magnetization 

 Broyden mixing:
  rms(total) = 0.17965E-01    rms(broyden)= 0.17959E-01
  rms(prec ) = 0.22688E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       283.32816010
  Ewald energy   TEWEN  =    -11185.93154887
  -Hartree energ DENC   =     -3518.76596359
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       490.50714007
  PAW double counting   =      5784.28567303    -5399.18960321
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1264.21401148
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.07930366 eV

  energy without entropy =     -369.07930366  energy(sigma->0) =     -369.07930366


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




----------------------------------------- Iteration   10(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0640: real time    0.0634
    SETDIJ:  cpu time    0.0050: real time    0.0054
    EDDIAG:  cpu time    0.1420: real time    0.1421
  RMM-DIIS:  cpu time    0.5539: real time    0.5535
    ORTHCH:  cpu time    0.0130: real time    0.0127
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0470: real time    0.0472
    MIXING:  cpu time    0.0050: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    0.8309: real time    0.8395

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.3892883E-02  (-0.5161342E-02)
 number of electron     352.0000004 magnetization 
 augmentation part      -42.0448495 magnetization 

 Broyden mixing:
  rms(total) = 0.72843E-02    rms(broyden)= 0.72810E-02
  rms(prec ) = 0.99394E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6632
  0.8409  0.9848  1.5090  1.5090  2.2724  2.2557  2.1138  2.1138  1.9778  1.8562
  1.5501  1.5501  1.5190  1.5190  1.3755

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       283.32816010
  Ewald energy   TEWEN  =    -11185.93154887
  -Hartree energ DENC   =     -3520.35872573
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       490.58047224
  PAW double counting   =      5784.60987566    -5399.51943005
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1262.69285017
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.08319655 eV

  energy without entropy =     -369.08319655  energy(sigma->0) =     -369.08319655


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




----------------------------------------- Iteration   10(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0630: real time    0.0633
    SETDIJ:  cpu time    0.0050: real time    0.0055
    EDDIAG:  cpu time    0.1430: real time    0.1424
  RMM-DIIS:  cpu time    0.5829: real time    0.5836
    ORTHCH:  cpu time    0.0130: real time    0.0131
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0460: real time    0.0462
    MIXING:  cpu time    0.0050: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    0.8609: real time    0.8686

 eigenvalue-minimisations  :   467
 total energy-change (2. order) : 0.1841795E-03  (-0.1834180E-03)
 number of electron     352.0000004 magnetization 
 augmentation part      -42.0449816 magnetization 

 Broyden mixing:
  rms(total) = 0.57636E-02    rms(broyden)= 0.57630E-02
  rms(prec ) = 0.77838E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6902
  0.9867  2.2702  2.2702  2.1007  2.1007  2.0570  1.8883  1.4779  1.4779  1.6378
  1.6378  1.5161  1.5161  1.3905  1.3905  1.3241

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       283.32816010
  Ewald energy   TEWEN  =    -11185.93154887
  -Hartree energ DENC   =     -3520.33660053
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       490.57884671
  PAW double counting   =      5784.43671298    -5399.34353259
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1262.71590045
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.08301237 eV

  energy without entropy =     -369.08301237  energy(sigma->0) =     -369.08301237


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




----------------------------------------- Iteration   10(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0630: real time    0.0634
    SETDIJ:  cpu time    0.0060: real time    0.0054
    EDDIAG:  cpu time    0.1420: real time    0.1424
  RMM-DIIS:  cpu time    0.5129: real time    0.5129
    ORTHCH:  cpu time    0.0130: real time    0.0129
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0460: real time    0.0462
    MIXING:  cpu time    0.0040: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    0.7889: real time    0.7976

 eigenvalue-minimisations  :   417
 total energy-change (2. order) : 0.1384480E-03  (-0.8529348E-04)
 number of electron     352.0000004 magnetization 
 augmentation part      -42.0451570 magnetization 

 Broyden mixing:
  rms(total) = 0.18054E-02    rms(broyden)= 0.18052E-02
  rms(prec ) = 0.24847E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6618
  0.9887  1.0790  1.0790  2.2827  2.2827  1.4794  1.4794  2.1039  2.1039  2.1101
  1.5042  1.5042  1.6182  1.6182  1.8882  1.7552  1.3740

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       283.32816010
  Ewald energy   TEWEN  =    -11185.93154887
  -Hartree energ DENC   =     -3520.29938112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       490.57391671
  PAW double counting   =      5784.26703876    -5399.17071615
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1262.75119363
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.08287392 eV

  energy without entropy =     -369.08287392  energy(sigma->0) =     -369.08287392


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




----------------------------------------- Iteration   10(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0630: real time    0.0632
    SETDIJ:  cpu time    0.0060: real time    0.0054
    EDDIAG:  cpu time    0.1420: real time    0.1424
  RMM-DIIS:  cpu time    0.3529: real time    0.3532
    ORTHCH:  cpu time    0.0130: real time    0.0126
       DOS:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.5789: real time    0.5867

 eigenvalue-minimisations  :   268
 total energy-change (2. order) : 0.1145365E-04  (-0.4604529E-05)
 number of electron     352.0000004 magnetization 
 augmentation part      -42.0451570 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       283.32816010
  Ewald energy   TEWEN  =    -11185.93154887
  -Hartree energ DENC   =     -3520.36029078
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       490.57799075
  PAW double counting   =      5784.25382558    -5399.15728017
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1262.69456934
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.08286247 eV

  energy without entropy =     -369.08286247  energy(sigma->0) =     -369.08286247


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




 average (electrostatic) potential at core
  the test charge radii are     0.9748  0.9587  0.9698
  (the norm of the test charge is              1.0000)
       1 -27.4213       2 -27.4851       3 -27.4742       4 -27.4312       5 -27.3442
       6 -27.3290       7 -27.2840       8 -27.4260       9 -27.4525      10 -27.4296
      11 -27.2537      12 -27.4211      13 -27.5192      14 -27.5147      15 -27.4904
      16 -27.5377      17 -27.9582      18 -27.9941      19 -27.9395      20 -27.9862
      21 -27.6669      22 -27.7985      23 -27.6298      24 -27.7020      25 -27.5011
      26 -27.6514      27 -27.4747      28 -27.4645      29 -88.1694      30 -88.1319
      31 -88.2480      32 -88.2314      33 -88.3703      34 -88.3590      35 -88.4082
      36 -88.4196      37 -88.0067      38 -88.1234      39 -88.0063      40 -88.0454
      41 -88.6904      42 -88.7348      43 -88.6642      44 -88.7159      45 -88.5558
      46 -88.6205      47 -88.6821      48 -88.6781      49 -88.4006      50 -88.5351
      51 -88.5744      52 -88.6825      53 -89.7621      54 -89.6969      55 -89.9193
      56 -89.7917      57 -88.9020      58 -88.8768      59 -88.8972      60 -89.0015
      61 -88.6909      62 -88.7528      63 -88.7077      64 -88.7219      65 -88.8531
      66 -88.8954      67 -88.8923      68 -88.8533      69 -88.5170      70 -88.5818
      71 -88.4079      72 -88.6241      73 -88.4395      74 -88.3789      75 -88.3673
      76 -88.4599      77 -88.3713      78 -88.4302      79 -88.4358      80 -88.4230
      81 -88.4804      82 -88.6952      83 -88.4801      84 -88.4897
 
 
 
 E-fermi :   1.9090     XC(G=0):  -8.0977     alpha+bet : -8.9318


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.7377      2.00000
      2     -13.5902      2.00000
      3     -13.5625      2.00000
      4     -13.5418      2.00000
      5     -13.0229      2.00000
      6     -13.0148      2.00000
      7     -12.9811      2.00000
      8     -12.9673      2.00000
      9     -12.9519      2.00000
     10     -12.9397      2.00000
     11     -12.9183      2.00000
     12     -12.8700      2.00000
     13     -10.9900      2.00000
     14     -10.8377      2.00000
     15     -10.8113      2.00000
     16     -10.7840      2.00000
     17     -10.5487      2.00000
     18     -10.5210      2.00000
     19     -10.4660      2.00000
     20     -10.4540      2.00000
     21     -10.4445      2.00000
     22     -10.3937      2.00000
     23     -10.3810      2.00000
     24     -10.3702      2.00000
     25     -10.3266      2.00000
     26     -10.2939      2.00000
     27     -10.2619      2.00000
     28     -10.2510      2.00000
     29     -10.2385      2.00000
     30     -10.2189      2.00000
     31     -10.1905      2.00000
     32     -10.1655      2.00000
     33     -10.1254      2.00000
     34     -10.0908      2.00000
     35     -10.0653      2.00000
     36     -10.0453      2.00000
     37      -9.9988      2.00000
     38      -9.9879      2.00000
     39      -9.9545      2.00000
     40      -9.9135      2.00000
     41      -9.8864      2.00000
     42      -9.8739      2.00000
     43      -9.8620      2.00000
     44      -9.8447      2.00000
     45      -6.8722      2.00000
     46      -6.8030      2.00000
     47      -6.7288      2.00000
     48      -6.5766      2.00000
     49      -6.2172      2.00000
     50      -5.8697      2.00000
     51      -5.8021      2.00000
     52      -5.7659      2.00000
     53      -5.7285      2.00000
     54      -5.7117      2.00000
     55      -5.6600      2.00000
     56      -5.5708      2.00000
     57      -3.9493      2.00000
     58      -3.8613      2.00000
     59      -3.8276      2.00000
     60      -3.7174      2.00000
     61      -3.4541      2.00000
     62      -3.2962      2.00000
     63      -3.2722      2.00000
     64      -3.2345      2.00000
     65      -3.2203      2.00000
     66      -3.1432      2.00000
     67      -3.0963      2.00000
     68      -3.0473      2.00000
     69      -3.0019      2.00000
     70      -2.9324      2.00000
     71      -2.9207      2.00000
     72      -2.8451      2.00000
     73      -2.8146      2.00000
     74      -2.8055      2.00000
     75      -2.7169      2.00000
     76      -2.7017      2.00000
     77      -2.6884      2.00000
     78      -2.6244      2.00000
     79      -2.6101      2.00000
     80      -2.5394      2.00000
     81      -2.5161      2.00000
     82      -2.4738      2.00000
     83      -2.4497      2.00000
     84      -2.4136      2.00000
     85      -2.3921      2.00000
     86      -2.3487      2.00000
     87      -2.3029      2.00000
     88      -2.2585      2.00000
     89      -2.2230      2.00000
     90      -2.1067      2.00000
     91      -2.0482      2.00000
     92      -2.0193      2.00000
     93      -1.1491      2.00000
     94      -1.0570      2.00000
     95      -0.8935      2.00000
     96      -0.8813      2.00000
     97      -0.7944      2.00000
     98      -0.7633      2.00000
     99      -0.7422      2.00000
    100      -0.6936      2.00000
    101      -0.6782      2.00000
    102      -0.6570      2.00000
    103      -0.6163      2.00000
    104      -0.5287      2.00000
    105      -0.4982      2.00000
    106      -0.4577      2.00000
    107      -0.4398      2.00000
    108      -0.3933      2.00000
    109      -0.3458      2.00000
    110      -0.3258      2.00000
    111      -0.3164      2.00000
    112      -0.2107      2.00000
    113      -0.1861      2.00000
    114      -0.1762      2.00000
    115      -0.1543      2.00000
    116      -0.1296      2.00000
    117      -0.0970      2.00000
    118      -0.0696      2.00000
    119      -0.0603      2.00000
    120      -0.0326      2.00000
    121       0.0075      2.00000
    122       0.0224      2.00000
    123       0.1288      2.00000
    124       0.1443      2.00000
    125       0.1585      2.00000
    126       0.1725      2.00000
    127       0.2187      2.00000
    128       0.2260      2.00000
    129       0.2530      2.00000
    130       0.2703      2.00000
    131       0.3015      2.00000
    132       0.3432      2.00000
    133       0.3527      2.00000
    134       0.3679      2.00000
    135       0.4199      2.00000
    136       0.4397      2.00000
    137       0.4627      2.00000
    138       0.4841      2.00000
    139       0.4998      2.00000
    140       0.5521      2.00000
    141       0.5663      2.00000
    142       0.5813      2.00000
    143       0.6084      2.00000
    144       0.6423      2.00000
    145       0.6596      2.00000
    146       0.7090      2.00000
    147       0.7359      2.00000
    148       0.7479      2.00000
    149       0.7781      2.00000
    150       0.7813      2.00000
    151       0.8198      2.00000
    152       0.8798      2.00000
    153       0.9144      2.00000
    154       0.9391      2.00000
    155       0.9739      2.00000
    156       0.9832      2.00000
    157       1.0181      2.00000
    158       1.0233      2.00000
    159       1.0431      2.00000
    160       1.0624      2.00000
    161       1.0848      2.00000
    162       1.1390      2.00000
    163       1.1482      2.00000
    164       1.1788      2.00000
    165       1.2575      2.00000
    166       1.2648      2.00000
    167       1.2841      2.00000
    168       1.2892      2.00000
    169       1.3524      2.00000
    170       1.3664      2.00000
    171       1.3899      2.00000
    172       1.4742      2.00000
    173       1.5176      2.00000
    174       1.5403      2.00000
    175       1.6222      2.00000
    176       1.6737      2.00000
    177       4.1497      0.00000
    178       4.1821      0.00000
    179       4.2804      0.00000
    180       4.4478      0.00000
    181       4.4912      0.00000
    182       4.5581      0.00000
    183       4.5788      0.00000
    184       4.8244      0.00000
    185       4.8758      0.00000
    186       4.9390      0.00000
    187       4.9701      0.00000
    188       5.1336      0.00000
    189       5.1409      0.00000
    190       5.1933      0.00000
    191       5.2815      0.00000
    192       5.2873      0.00000
    193       5.3364      0.00000
    194       5.5188      0.00000
    195       5.5252      0.00000
    196       5.5541      0.00000
    197       5.6253      0.00000
    198       5.7339      0.00000
    199       5.7583      0.00000
    200       5.7675      0.00000
    201       5.8245      0.00000
    202       5.8651      0.00000
    203       5.9083      0.00000
    204       5.9229      0.00000
    205       5.9275      0.00000
    206       6.0368      0.00000
    207       6.0666      0.00000
    208       6.1047      0.00000
    209       6.1731      0.00000
    210       6.2128      0.00000
    211       6.3337      0.00000
    212       6.3600      0.00000
    213       6.4016      0.00000
    214       6.4467      0.00000
    215       6.4984      0.00000
    216       6.5922      0.00000
    217       6.5990      0.00000
    218       6.7375      0.00000
    219       6.7510      0.00000
    220       6.8044      0.00000
    221       6.8895      0.00000
    222       6.9283      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
  1.165  -0.036   0.002   0.000   0.002
 -0.036  -0.055  -0.000  -0.000  -0.000
  0.002  -0.000  -0.400  -0.000  -0.000
  0.000  -0.000  -0.000  -0.399  -0.000
  0.002  -0.000  -0.000  -0.000  -0.400
 total augmentation occupancy for first ion, spin component:           1
  0.557  -0.059  -0.026  -0.011  -0.035
 -0.059   0.007   0.003   0.001   0.005
 -0.026   0.003   0.041   0.002  -0.003
 -0.011   0.001   0.002   0.059  -0.010
 -0.035   0.005  -0.003  -0.010   0.071


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.069   0.123   0.000   0.192
  2        0.068   0.123   0.000   0.191
  3        0.070   0.127   0.000   0.197
  4        0.070   0.126   0.000   0.195
  5        0.082   0.148   0.000   0.231
  6        0.083   0.152   0.000   0.235
  7        0.083   0.151   0.000   0.234
  8        0.081   0.145   0.000   0.226
  9        0.075   0.131   0.000   0.206
 10        0.077   0.136   0.000   0.213
 11        0.078   0.137   0.000   0.215
 12        0.076   0.133   0.000   0.209
 13        0.072   0.124   0.000   0.196
 14        0.074   0.128   0.000   0.202
 15        0.073   0.126   0.000   0.199
 16        0.074   0.129   0.000   0.202
 17        0.067   0.112   0.000   0.179
 18        0.069   0.115   0.000   0.184
 19        0.069   0.116   0.000   0.185
 20        0.069   0.116   0.000   0.185
 21        0.076   0.128   0.000   0.205
 22        0.075   0.125   0.000   0.199
 23        0.082   0.140   0.000   0.222
 24        0.080   0.135   0.000   0.215
 25        0.074   0.126   0.000   0.200
 26        0.073   0.124   0.000   0.197
 27        0.077   0.134   0.000   0.211
 28        0.078   0.136   0.000   0.213
 29        0.979   1.361   0.000   2.340
 30        0.980   1.369   0.000   2.349
 31        0.979   1.376   0.000   2.354
 32        0.979   1.367   0.000   2.346
 33        0.978   1.367   0.000   2.345
 34        0.977   1.373   0.000   2.350
 35        0.978   1.368   0.000   2.346
 36        0.980   1.354   0.000   2.334
 37        0.970   1.368   0.000   2.339
 38        0.972   1.359   0.000   2.331
 39        0.970   1.370   0.000   2.340
 40        0.971   1.361   0.000   2.332
 41        1.343   2.408   0.000   3.752
 42        1.342   2.431   0.000   3.773
 43        1.344   2.396   0.000   3.740
 44        1.341   2.419   0.000   3.761
 45        1.337   2.425   0.000   3.762
 46        1.337   2.433   0.000   3.770
 47        1.335   2.447   0.000   3.782
 48        1.336   2.436   0.000   3.772
 49        1.348   2.400   0.000   3.748
 50        1.349   2.405   0.000   3.754
 51        1.350   2.406   0.000   3.756
 52        1.349   2.429   0.000   3.778
 53        1.366   2.334   0.000   3.700
 54        1.366   2.331   0.000   3.697
 55        1.365   2.352   0.000   3.717
 56        1.366   2.332   0.000   3.698
 57        1.339   2.415   0.000   3.754
 58        1.338   2.414   0.000   3.752
 59        1.340   2.413   0.000   3.754
 60        1.339   2.414   0.000   3.754
 61        1.340   2.416   0.000   3.756
 62        1.338   2.427   0.000   3.766
 63        1.338   2.415   0.000   3.754
 64        1.341   2.408   0.000   3.748
 65        1.339   2.429   0.000   3.768
 66        1.339   2.423   0.000   3.762
 67        1.340   2.416   0.000   3.756
 68        1.340   2.415   0.000   3.755
 69        1.331   2.442   0.000   3.773
 70        1.332   2.442   0.000   3.774
 71        1.332   2.431   0.000   3.763
 72        1.331   2.450   0.000   3.781
 73        1.337   2.430   0.000   3.767
 74        1.336   2.435   0.000   3.771
 75        1.338   2.431   0.000   3.769
 76        1.336   2.448   0.000   3.783
 77        1.344   2.407   0.000   3.751
 78        1.344   2.396   0.000   3.740
 79        1.343   2.423   0.000   3.766
 80        1.343   2.404   0.000   3.747
 81        1.338   2.431   0.000   3.768
 82        1.338   2.433   0.000   3.771
 83        1.338   2.413   0.000   3.751
 84        1.340   2.405   0.000   3.745
------------------------------------------------
tot       72.850 126.250   0.000 199.101
 
    CHARGE:  cpu time    0.0450: real time    0.0454
    FORLOC:  cpu time    0.0360: real time    0.0350
    FORNL :  cpu time    0.2850: real time    0.2851
    STRESS:  cpu time    0.8529: real time    0.8535
    FORCOR:  cpu time    0.0980: real time    0.0971
    FORHAR:  cpu time    0.0480: real time    0.0476
    MIXING:  cpu time    0.0040: real time    0.0044
    OFIELD:  cpu time    0.0000: real time    0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   283.32816   283.32816   283.32816
  Ewald   -4111.12732 -3663.67906 -3411.20431    53.14733   -52.49896    81.08855
  Hartree  1059.64957  1225.17491  1235.57879    69.26631   -71.96679    50.84311
  E(xc)   -1199.99595 -1199.06342 -1198.54699    -0.15919     0.00857     0.30748
  Local   -3361.42959 -3938.51455 -4166.78955  -132.95757   138.79871  -129.86521
  n-local  3881.65381  3903.91277  3918.74206     1.95574    -1.39866    -0.44927
  augment  -883.37438  -881.08861  -878.48045    -1.11324     1.22423    -0.09630
  Kinetic  4328.96143  4267.46519  4214.37464    12.06531   -13.16536     0.18254
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.33427    -2.46459    -2.99765     2.20469     1.00173     2.01091
  in kB      -2.11856    -2.23684    -2.72064     2.00096     0.90916     1.82508
  external pressure =       -2.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.51 kB
  total pressure  =     -1.85 kB
  Total+kin.    -1.755      -1.670      -2.129       2.002       0.800       1.805

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1765.31
      direct lattice vectors                 reciprocal lattice vectors
    11.833387377 -0.039347093 -5.098139987     0.084710959 -0.017348717  0.000608106
     2.441265163 11.822369236 -2.793884000     0.000577693  0.084628650  0.000687736
    -0.111910886 -0.102224574 12.673136416     0.034204819  0.011677965  0.079303310

  length of vectors
    12.884938352 12.390882848 12.674042786     0.086471349  0.084633416  0.087151360


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.568E+01 -.465E+01 0.370E+00   0.527E+01 0.426E+01 -.459E+00   0.458E+00 0.333E+00 0.149E+00   0.136E-03 0.153E-03 0.260E-03
   -.571E+01 -.427E+01 0.149E+01   0.527E+01 0.388E+01 -.139E+01   0.448E+00 0.350E+00 -.101E+00   -.331E-03 -.211E-03 0.338E-03
   0.705E+01 0.479E+01 -.168E+01   -.656E+01 -.443E+01 0.161E+01   -.665E+00 -.291E+00 0.131E+00   0.271E-03 0.478E-03 0.558E-03
   0.553E+01 0.468E+01 -.177E+01   -.515E+01 -.426E+01 0.167E+01   -.408E+00 -.437E+00 0.710E-01   -.103E-03 -.415E-03 0.444E-03
   -.418E+01 0.166E+00 0.187E+01   0.404E+01 -.423E+00 -.210E+01   0.902E-01 0.434E+00 0.156E+00   0.333E-03 0.331E-03 0.342E-03
   -.558E+01 0.151E+01 -.179E+00   0.536E+01 -.164E+01 -.206E+00   0.342E+00 0.843E-01 0.526E+00   -.318E-03 0.216E-04 0.216E-03
   0.528E+01 -.143E+01 -.103E+01   -.500E+01 0.156E+01 0.123E+01   -.305E+00 -.110E+00 -.246E+00   0.314E-03 0.180E-03 0.282E-03
   0.363E+01 -.119E+01 -.171E+01   -.354E+01 0.133E+01 0.195E+01   -.189E-01 -.220E+00 -.136E+00   -.290E-03 -.917E-04 0.288E-03
   -.412E+01 -.419E+01 -.388E+01   0.405E+01 0.399E+01 0.396E+01   0.868E-01 0.217E+00 -.697E-01   0.776E-04 -.535E-04 0.111E-03
   -.397E+01 -.377E+01 -.543E+01   0.390E+01 0.359E+01 0.532E+01   0.335E-01 0.242E+00 0.229E+00   0.173E-03 0.172E-03 -.118E-04
   0.401E+01 0.391E+01 0.514E+01   -.393E+01 -.376E+01 -.519E+01   -.767E-01 -.209E+00 -.347E-01   -.864E-04 0.277E-03 -.101E-03
   0.380E+01 0.337E+01 0.418E+01   -.367E+01 -.322E+01 -.432E+01   -.700E-01 -.151E+00 0.993E-01   0.527E-04 -.500E-04 0.339E-03
   0.628E+01 -.268E+00 -.316E+00   -.583E+01 0.340E+00 0.301E+00   -.485E+00 0.813E-02 0.105E-01   -.279E-03 -.133E-04 0.146E-03
   0.515E+01 0.612E+00 -.328E-01   -.476E+01 -.556E+00 -.202E-01   -.342E+00 -.219E+00 0.787E-01   0.470E-03 -.114E-03 0.514E-04
   -.462E+01 -.378E+00 0.470E+00   0.431E+01 0.257E+00 -.418E+00   0.263E+00 0.161E+00 -.172E+00   -.960E-04 -.228E-03 -.458E-04
   -.658E+01 0.168E+01 0.298E+00   0.610E+01 -.170E+01 -.294E+00   0.625E+00 -.161E+00 -.300E-01   0.367E-03 0.154E-03 0.577E-04
   -.273E+01 0.282E+01 -.121E+01   0.295E+01 -.263E+01 0.134E+01   -.223E+00 -.221E+00 -.518E-01   0.272E-03 0.191E-03 -.203E-03
   -.177E+01 0.219E+01 -.147E+01   0.198E+01 -.206E+01 0.151E+01   -.325E+00 -.170E+00 -.620E-02   -.843E-04 -.144E-03 -.453E-03
   0.372E+01 -.332E+01 -.124E+01   -.377E+01 0.308E+01 0.872E+00   -.218E-01 0.286E+00 0.491E+00   0.915E-04 0.158E-03 -.192E-03
   0.214E+01 -.293E+01 0.193E+01   -.228E+01 0.279E+01 -.198E+01   0.281E+00 0.202E+00 -.386E-01   -.181E-03 -.201E-04 0.338E-04
   0.231E+00 -.494E+01 0.247E+01   -.676E+00 0.474E+01 -.238E+01   0.321E+00 0.263E+00 0.561E-01   -.161E-03 -.111E-03 -.326E-03
   0.104E-01 -.484E+01 0.236E+01   -.415E+00 0.468E+01 -.230E+01   0.281E+00 0.221E+00 0.159E+00   -.168E-03 0.507E-04 -.755E-03
   0.250E+01 0.479E+01 -.422E+01   -.186E+01 -.458E+01 0.396E+01   -.893E+00 -.252E+00 0.419E+00   0.332E-04 -.415E-03 -.366E-03
   0.495E+00 0.587E+01 -.435E+01   -.120E+00 -.576E+01 0.419E+01   -.443E+00 -.206E+00 0.246E+00   -.315E-03 0.137E-03 -.422E-03
   -.386E+01 -.152E+00 0.520E+01   0.383E+01 0.208E+00 -.460E+01   0.679E-01 -.844E-01 -.605E+00   -.141E-04 -.478E-03 0.148E-03
   -.320E+01 -.142E+01 0.383E+01   0.319E+01 0.145E+01 -.340E+01   -.446E-03 0.170E+00 -.295E+00   0.827E-03 0.323E-03 0.287E-04
   0.373E+01 0.203E+01 -.512E+01   -.376E+01 -.197E+01 0.458E+01   -.700E-01 -.281E+00 0.599E+00   -.296E-03 -.182E-03 0.440E-03
   0.365E+01 0.910E+00 -.521E+01   -.368E+01 -.970E+00 0.466E+01   -.471E-01 -.329E-01 0.607E+00   0.300E-03 0.117E-03 0.806E-04
   0.263E+02 -.979E+01 -.559E+01   -.290E+02 0.117E+02 0.559E+01   0.263E+01 -.184E+01 0.463E+00   -.200E-02 -.216E-02 -.147E-02
   0.228E+02 -.964E+01 -.854E+01   -.256E+02 0.117E+02 0.834E+01   0.327E+01 -.111E+01 0.414E+00   0.251E-02 -.227E-02 -.612E-02
   -.267E+02 0.635E+01 0.136E+01   0.295E+02 -.868E+01 -.163E+01   -.256E+01 0.314E+01 0.363E+00   0.137E-02 0.568E-03 -.396E-02
   -.291E+02 0.144E+02 0.730E+01   0.314E+02 -.160E+02 -.741E+01   -.251E+01 0.135E+01 0.203E+00   -.139E-02 -.367E-02 -.264E-02
   -.108E+02 -.107E+02 -.119E+02   0.119E+02 0.107E+02 0.133E+02   -.111E+01 -.112E+00 -.106E+01   -.352E-02 -.398E-02 0.233E-02
   -.110E+02 -.720E+01 -.128E+02   0.119E+02 0.758E+01 0.139E+02   -.847E+00 -.632E+00 -.120E+01   -.539E-02 0.526E-02 -.142E-02
   0.158E+02 0.133E+02 0.163E+02   -.171E+02 -.134E+02 -.172E+02   0.706E+00 -.225E+00 0.251E+00   0.126E-02 -.248E-02 -.105E-02
   0.110E+02 0.855E+01 0.119E+02   -.117E+02 -.880E+01 -.134E+02   0.932E+00 0.205E+00 0.115E+01   -.319E-02 -.120E-02 0.407E-03
   0.973E+01 -.197E+01 -.129E+02   -.101E+02 0.174E+01 0.118E+02   0.839E+00 0.236E+00 0.108E+01   0.103E-02 0.351E-02 -.351E-03
   0.111E+02 -.865E+00 -.614E+01   -.112E+02 0.111E+01 0.587E+01   0.114E+01 -.179E+00 0.579E-01   0.311E-03 0.758E-03 0.123E-02
   -.200E+02 0.228E+00 0.103E+02   0.196E+02 -.646E-01 -.983E+01   0.578E+00 0.218E+00 -.730E+00   0.507E-02 0.112E-02 -.279E-02
   -.157E+02 -.216E+01 0.519E+01   0.156E+02 0.173E+01 -.472E+01   -.869E-01 0.446E+00 0.467E+00   0.262E-02 0.802E-03 0.478E-02
   0.715E+02 0.484E+02 0.637E+02   -.727E+02 -.509E+02 -.647E+02   0.130E+01 0.248E+01 0.963E+00   0.215E-02 -.388E-03 -.145E-02
   0.743E+02 0.511E+02 0.685E+02   -.754E+02 -.532E+02 -.696E+02   0.673E+00 0.164E+01 0.806E+00   0.229E-02 0.155E-02 -.919E-02
   -.727E+02 -.451E+02 -.639E+02   0.740E+02 0.476E+02 0.649E+02   -.157E+01 -.294E+01 -.118E+01   -.189E-02 0.475E-02 -.418E-02
   -.739E+02 -.495E+02 -.641E+02   0.750E+02 0.519E+02 0.652E+02   -.986E+00 -.243E+01 -.104E+01   0.267E-02 0.361E-02 0.284E-02
   0.416E+02 0.354E+01 -.694E+02   -.423E+02 -.359E+01 0.727E+02   0.754E+00 0.100E+00 -.378E+01   -.380E-02 0.305E-02 0.286E-02
   0.402E+02 0.435E+01 -.758E+02   -.408E+02 -.415E+01 0.790E+02   0.559E+00 -.421E+00 -.326E+01   0.299E-02 -.367E-02 0.433E-02
   -.432E+02 -.536E+01 0.767E+02   0.439E+02 0.541E+01 -.798E+02   -.876E+00 0.898E-01 0.304E+01   0.230E-02 -.210E-03 0.446E-02
   -.427E+02 -.560E+01 0.766E+02   0.433E+02 0.564E+01 -.798E+02   -.633E+00 -.147E+00 0.314E+01   -.156E-02 -.381E-02 -.587E-02
   0.452E+02 -.966E+02 0.260E+02   -.462E+02 0.986E+02 -.276E+02   0.118E+01 -.232E+01 0.173E+01   -.633E-03 -.188E-02 -.716E-02
   0.465E+02 -.971E+02 0.266E+02   -.474E+02 0.991E+02 -.281E+02   0.115E+01 -.205E+01 0.144E+01   -.189E-02 0.365E-02 -.161E-02
   -.491E+02 0.922E+02 -.231E+02   0.497E+02 -.942E+02 0.249E+02   -.484E+00 0.228E+01 -.218E+01   0.319E-02 -.948E-02 0.334E-02
   -.498E+02 0.105E+03 -.296E+02   0.505E+02 -.106E+03 0.310E+02   -.730E+00 0.109E+01 -.119E+01   0.164E-02 0.370E-02 -.987E-02
   -.125E+01 0.580E+02 0.535E+02   0.135E+01 -.624E+02 -.572E+02   -.224E+00 0.443E+01 0.371E+01   0.109E-02 -.245E-02 -.304E-02
   0.355E+00 0.596E+02 0.523E+02   -.445E+00 -.636E+02 -.559E+02   -.214E+00 0.414E+01 0.377E+01   -.646E-02 -.822E-03 -.419E-02
   -.122E+01 -.626E+02 -.549E+02   0.120E+01 0.671E+02 0.585E+02   0.448E+00 -.422E+01 -.331E+01   0.149E-02 0.128E-02 -.226E-02
   0.814E+01 -.590E+02 -.514E+02   -.816E+01 0.634E+02 0.551E+02   -.139E+00 -.441E+01 -.375E+01   -.749E-02 0.118E-02 -.500E-03
   -.908E+02 0.471E+02 0.338E+02   0.929E+02 -.488E+02 -.352E+02   -.208E+01 0.167E+01 0.120E+01   0.477E-02 -.868E-02 0.292E-02
   -.930E+02 0.469E+02 0.321E+02   0.951E+02 -.484E+02 -.336E+02   -.210E+01 0.152E+01 0.151E+01   0.288E-02 -.119E-02 -.108E-01
   0.939E+02 -.475E+02 -.327E+02   -.960E+02 0.492E+02 0.341E+02   0.206E+01 -.168E+01 -.140E+01   -.597E-02 0.218E-02 0.121E-02
   0.898E+02 -.454E+02 -.327E+02   -.920E+02 0.470E+02 0.342E+02   0.224E+01 -.179E+01 -.145E+01   0.628E-02 -.219E-02 0.155E-02
   0.580E+01 0.646E+01 -.101E+03   -.553E+01 -.694E+01 0.104E+03   -.296E+00 0.580E+00 -.337E+01   -.289E-02 -.409E-02 0.651E-02
   0.575E+01 0.579E+01 -.105E+03   -.543E+01 -.608E+01 0.108E+03   -.315E+00 0.312E+00 -.303E+01   -.522E-02 0.271E-02 -.187E-02
   -.465E+01 -.269E+01 0.101E+03   0.442E+01 0.314E+01 -.104E+03   0.313E+00 -.660E+00 0.371E+01   0.267E-02 0.138E-02 0.375E-02
   -.632E+01 -.465E+01 0.981E+02   0.601E+01 0.489E+01 -.101E+03   0.288E+00 -.248E+00 0.370E+01   0.443E-03 -.593E-02 0.456E-02
   -.598E+01 -.932E+02 0.114E+02   0.539E+01 0.960E+02 -.120E+02   0.614E+00 -.261E+01 0.568E+00   -.427E-02 -.284E-02 -.147E-02
   -.619E+01 -.921E+02 0.106E+02   0.544E+01 0.950E+02 -.113E+02   0.773E+00 -.289E+01 0.559E+00   -.216E-02 0.518E-02 0.807E-04
   0.678E+01 0.875E+02 -.852E+01   -.619E+01 -.904E+02 0.923E+01   -.598E+00 0.314E+01 -.761E+00   -.499E-02 0.688E-02 -.183E-02
   0.105E+02 0.911E+02 -.852E+01   -.984E+01 -.940E+02 0.923E+01   -.657E+00 0.309E+01 -.798E+00   -.195E-02 0.245E-02 0.260E-02
   0.220E+02 0.713E+00 -.922E+02   -.226E+02 -.126E+01 0.954E+02   0.724E+00 0.727E+00 -.327E+01   0.215E-02 0.290E-02 0.684E-02
   0.208E+02 -.107E+01 -.946E+02   -.213E+02 0.650E+00 0.976E+02   0.460E+00 0.447E+00 -.290E+01   -.255E-02 0.177E-02 -.174E-02
   -.240E+02 -.560E+00 0.944E+02   0.244E+02 0.110E+01 -.975E+02   -.323E+00 -.586E+00 0.308E+01   0.707E-03 -.593E-03 0.609E-02
   -.207E+02 -.386E+01 0.967E+02   0.212E+02 0.414E+01 -.996E+02   -.465E+00 -.166E+00 0.243E+01   0.252E-02 -.419E-02 0.148E-02
   0.828E+01 -.897E+02 0.391E+01   -.757E+01 0.926E+02 -.442E+01   -.818E+00 -.319E+01 0.574E+00   -.327E-02 -.805E-02 0.360E-02
   0.893E+01 -.908E+02 0.380E+01   -.835E+01 0.938E+02 -.424E+01   -.562E+00 -.308E+01 0.468E+00   -.433E-03 0.268E-02 0.707E-03
   -.984E+01 0.918E+02 -.892E+01   0.923E+01 -.946E+02 0.930E+01   0.683E+00 0.296E+01 -.441E+00   0.108E-02 -.297E-02 0.681E-02
   -.870E+01 0.971E+02 -.277E+01   0.805E+01 -.998E+02 0.326E+01   0.746E+00 0.236E+01 -.655E+00   0.759E-02 0.545E-02 -.761E-03
   -.795E+02 0.564E+02 0.430E+02   0.809E+02 -.575E+02 -.442E+02   -.156E+01 0.131E+01 0.148E+01   0.274E-02 0.492E-02 -.173E-02
   -.743E+02 0.518E+02 0.411E+02   0.759E+02 -.530E+02 -.422E+02   -.240E+01 0.156E+01 0.124E+01   -.321E-02 -.627E-03 0.161E-02
   0.811E+02 -.602E+02 -.465E+02   -.825E+02 0.613E+02 0.474E+02   0.136E+01 -.110E+01 -.709E+00   -.141E-02 0.190E-02 -.407E-03
   0.759E+02 -.562E+02 -.421E+02   -.775E+02 0.573E+02 0.433E+02   0.197E+01 -.126E+01 -.145E+01   0.463E-02 -.408E-02 0.268E-02
   0.980E+02 0.215E+02 0.454E+02   -.998E+02 -.214E+02 -.474E+02   0.115E+01 -.226E+00 0.191E+01   -.266E-02 0.371E-02 -.337E-03
   0.941E+02 0.179E+02 0.476E+02   -.960E+02 -.179E+02 -.496E+02   0.153E+01 -.127E+00 0.181E+01   0.780E-02 -.107E-02 0.191E-02
   -.916E+02 -.186E+02 -.429E+02   0.937E+02 0.185E+02 0.450E+02   -.210E+01 0.187E-01 -.207E+01   -.232E-02 -.370E-02 -.536E-02
   -.897E+02 -.177E+02 -.434E+02   0.917E+02 0.176E+02 0.455E+02   -.216E+01 0.229E+00 -.238E+01   0.101E-02 0.180E-02 -.215E-02
 -----------------------------------------------------------------------------------------------
   -.582E+00 0.912E+00 -.214E+01   0.568E-13 0.128E-12 -.171E-12   0.573E+00 -.917E+00 0.216E+01   -.252E-03 -.777E-02 -.148E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.90913      5.49465      8.30996         0.048189     -0.058655      0.060345
      6.17874     11.35172      7.01326         0.010601     -0.038039      0.001454
      8.05950      0.30853     -2.20042        -0.174339      0.073845      0.056304
      9.22459      6.28105     -3.58304        -0.025113     -0.014136     -0.025232
      5.10504      2.69892     -1.21521        -0.047759      0.177740     -0.074269
      6.27984      8.68926     -2.64290         0.120752     -0.047636      0.141051
      7.83617      2.97661      7.39237        -0.023458      0.021688     -0.040433
      9.01135      8.94956      5.97764         0.066136     -0.075468      0.103155
     10.30470      2.75380     -1.08987         0.017177      0.020752      0.018504
     11.56369      8.67032     -2.57955        -0.032601      0.054293      0.120118
      2.62362      3.03655      7.29155         0.006661     -0.054695     -0.081161
      3.87405      8.92008      5.90060         0.058166     -0.001017     -0.041940
      0.52532      0.94004      9.18778        -0.040380      0.079484     -0.004579
      1.74085      6.92710      7.77209         0.046646     -0.163364      0.025643
     12.39701      4.80680     -2.89430        -0.040648      0.039387     -0.119081
     13.59256     10.79950     -4.39040         0.144673     -0.183474     -0.025450
      8.43607      1.65527      4.74234        -0.004283     -0.033910      0.079209
      9.67049      7.57613      3.38101        -0.117768     -0.038891      0.032871
      4.50908      4.19919      1.28694        -0.071153      0.047549      0.126709
      5.69256     10.03113      0.02808         0.139234      0.062912     -0.090045
      4.39429      1.65679      4.24563        -0.124305      0.060022      0.146405
      5.66756      7.52142      2.82380        -0.124157      0.060935      0.216687
      8.59412      4.11033      1.87202        -0.247279     -0.047695      0.166028
      9.77970     10.11493      0.46750        -0.068304     -0.092912      0.079136
     10.96590      4.16695      5.69480         0.037043     -0.029473     -0.007124
     12.19060      9.96136      4.27178        -0.008091      0.201608      0.127777
      1.97072      1.74912      0.44046        -0.096556     -0.217040      0.056844
      3.19534      7.60886     -0.94497        -0.076094     -0.093288      0.059691
      3.62161      5.59808      4.49827         0.006376      0.081670      0.465191
      4.82129     11.47094      3.11773         0.557032      0.931333      0.202028
      9.29501      0.16853      1.65679         0.293480      0.813479      0.084467
     10.52677      6.09678      0.29286        -0.131382     -0.240831      0.090744
      7.30994      5.61373      5.14627        -0.047617     -0.095230      0.337848
      8.51920     11.53811      3.72643         0.070947     -0.241725     -0.075876
      5.65696      0.17792      1.06603        -0.521593     -0.308922     -0.667951
      6.84736      6.08274     -0.35270         0.156923     -0.052330     -0.358530
      2.74436      4.08163     10.12646         0.452742      0.010747     -0.077241
      3.92962      9.98357      8.73255         1.013047      0.067534     -0.212889
     10.20107      1.69093     -3.93669         0.174505      0.382689     -0.243517
     11.42616      7.59715     -5.36655        -0.134777      0.017954      0.942893
      2.76191      4.26069      3.23323         0.119957      0.039965     -0.060173
      3.99788     10.20484      1.81442        -0.429079     -0.484829     -0.319525
     10.17852      1.54409      2.92438        -0.276770     -0.386181     -0.163717
     11.37022      7.41783      1.58569         0.115198      0.058691      0.049244
      3.19451      5.33197      6.48930         0.013722      0.046424     -0.427558
      4.42450     11.24141      5.08917        -0.001962     -0.226903     -0.056919
      9.75304      0.45146     -0.28823        -0.095181      0.138132     -0.089987
     10.95860      6.40447     -1.65536         0.033892     -0.115510     -0.019900
      2.18563      1.58798      5.34618         0.238032     -0.316077      0.046233
      3.41987      7.52029      3.94687         0.236047     -0.118322     -0.118115
     10.68443      4.16709      0.89878         0.207032      0.318983     -0.344323
     11.92924     10.10861     -0.58200         0.014687     -0.570307      0.205487
      5.63113      4.79423      4.06460        -0.120165      0.001718     -0.042698
      6.86683     10.68296      2.64337        -0.310752      0.104707      0.176465
      7.30479      0.99464      2.09744         0.427326      0.230612      0.250930
      8.54005      6.90754      0.74466        -0.161874     -0.010683     -0.128308
      8.75486      4.41292      4.33707         0.033063      0.034971     -0.189943
      9.99480     10.36606      2.90164         0.016516     -0.023485     -0.014689
      4.20784      1.38788      1.85834        -0.014068     -0.043875     -0.016730
      5.38687      7.28887      0.44873         0.060068     -0.162819      0.026308
      7.16357      5.32152      7.15321        -0.030485      0.093859     -0.180646
      8.37340     11.27415      5.72027         0.003793      0.028830      0.091842
      5.79590      0.43674     -0.96472         0.087702     -0.208222      0.350251
      6.99811      6.33835     -2.37354        -0.019032     -0.007351      0.412248
      6.20000      1.66598      5.95319         0.020286      0.184305     -0.045976
      7.42512      7.58324      4.60036         0.028338     -0.011101     -0.101451
      6.72833      4.10292      0.20818        -0.014113      0.252780     -0.048767
      7.94186     10.02399     -1.16585        -0.023933      0.205814     -0.088933
      2.87125      3.76047     -0.53170         0.111733      0.183881     -0.089504
      4.08254      9.69682     -1.93599        -0.049610      0.029676      0.115423
     10.04760      1.99985      6.71715         0.097576     -0.044148      0.029295
     11.27773      7.87632      5.32504         0.026772      0.103857     -0.493225
      1.77234      0.19309     11.19108        -0.116251     -0.267531      0.072050
      2.97038      6.11585      9.80873         0.016729     -0.144162      0.032542
     11.17634      5.57658     -4.99321         0.073536      0.146186     -0.048433
     12.38646     11.50861     -6.40669         0.104872     -0.349513     -0.168639
      4.30177      3.09735      9.15556        -0.109823      0.153390      0.280286
      5.56048      8.98591      7.78854        -0.729841      0.343221      0.163856
      8.65277      2.68179     -3.01972        -0.065282      0.044381      0.223940
      9.84245      8.58969     -4.39696         0.407095     -0.112318     -0.281118
      1.03760      3.48823      9.20352        -0.624526     -0.165960     -0.096893
      2.22278      9.38572      7.80608        -0.370336     -0.075742     -0.197540
     11.95383      2.30005     -3.01486        -0.045304     -0.073634     -0.035732
     13.17928      8.19134     -4.40717        -0.157247      0.083686     -0.249891
 -----------------------------------------------------------------------------------
    total drift:                               -0.008986     -0.013716      0.002848


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -369.08286247 eV

  energy  without entropy=     -369.08286247  energy(sigma->0) =     -369.08286247
 
 d Force =-0.4057363E-01[-0.488E-01,-0.324E-01]  d Energy =-0.4273835E-01 0.216E-02
 d Force =-0.1197044E+01[-0.125E+01,-0.115E+01]  d Ewald  =-0.3272586E+01 0.208E+01


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


    POTLOK:  cpu time    0.0750: real time    0.0744


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


 stress matrix after NEB project (eV)
     -2.33427      2.20469      2.01091
      2.20469     -2.46459      1.00173
      2.01091      1.00173     -2.99765
  FORCES: max atom, RMS     1.103848    0.380608
  FORCE total and by dimension    3.488327    1.013047
  Stress total and by dimension    6.350173    2.997653
           RANDOM_SEED =        1119548222       1457234446

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -369.082862  see above
  kinetic energy EKIN   =         0.851177
  kin. lattice  EKIN_LAT=         0.009222  (temperature   76.51 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =      -368.222464 eV

  maximum distance moved by ions :      0.17E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :    76.509
 mean temperature <T/S>/<1/S>  :    76.509

    WAVPRE:  cpu time    0.0860: real time    0.0866
 FEWALD executed in parallel
    FEWALD:  cpu time    0.0020: real time    0.0025
    GENKIN:  cpu time    0.0010: real time    0.0009

 real space projection operators:
  total allocation   :      14984.23 KBytes
  max/ min on nodes  :       3747.82       3741.26

    ORTHCH:  cpu time    0.0900: real time    0.0892
 Prediction of Wavefunctions ALPHA= 1.028 BETA=-0.056
    POTLOK:  cpu time    0.0710: real time    0.0710
    EDDIAG:  cpu time    0.1420: real time    0.1429
     LOOP+:  cpu time    5.9261: real time    5.9794
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.069   0.124   0.000   0.192
  2        0.068   0.122   0.000   0.190
  3        0.070   0.128   0.000   0.198
  4        0.070   0.126   0.000   0.196
  5        0.082   0.148   0.000   0.231
  6        0.083   0.151   0.000   0.235
  7        0.083   0.151   0.000   0.234
  8        0.081   0.145   0.000   0.226
  9        0.074   0.130   0.000   0.204
 10        0.077   0.136   0.000   0.213
 11        0.078   0.138   0.000   0.216
 12        0.076   0.133   0.000   0.209
 13        0.071   0.123   0.000   0.195
 14        0.074   0.129   0.000   0.203
 15        0.073   0.127   0.000   0.200
 16        0.074   0.129   0.000   0.202
 17        0.067   0.112   0.000   0.179
 18        0.069   0.115   0.000   0.184
 19        0.069   0.116   0.000   0.185
 20        0.069   0.116   0.000   0.186
 21        0.076   0.128   0.000   0.204
 22        0.074   0.124   0.000   0.198
 23        0.082   0.141   0.000   0.223
 24        0.080   0.136   0.000   0.215
 25        0.073   0.126   0.000   0.199
 26        0.073   0.124   0.000   0.197
 27        0.078   0.135   0.000   0.213
 28        0.078   0.136   0.000   0.214
 29        0.980   1.358   0.000   2.337
 30        0.980   1.369   0.000   2.349
 31        0.979   1.376   0.000   2.355
 32        0.979   1.366   0.000   2.345
 33        0.978   1.365   0.000   2.343
 34        0.977   1.371   0.000   2.348
 35        0.978   1.371   0.000   2.349
 36        0.980   1.355   0.000   2.336
 37        0.970   1.369   0.000   2.340
 38        0.971   1.358   0.000   2.330
 39        0.971   1.372   0.000   2.342
 40        0.971   1.358   0.000   2.330
 41        1.343   2.408   0.000   3.752
 42        1.342   2.435   0.000   3.776
 43        1.344   2.395   0.000   3.739
 44        1.341   2.419   0.000   3.760
 45        1.337   2.424   0.000   3.761
 46        1.337   2.433   0.000   3.770
 47        1.335   2.446   0.000   3.781
 48        1.336   2.438   0.000   3.774
 49        1.348   2.398   0.000   3.746
 50        1.349   2.403   0.000   3.752
 51        1.351   2.405   0.000   3.756
 52        1.349   2.431   0.000   3.779
 53        1.366   2.334   0.000   3.700
 54        1.366   2.330   0.000   3.696
 55        1.365   2.352   0.000   3.718
 56        1.366   2.331   0.000   3.698
 57        1.339   2.413   0.000   3.753
 58        1.338   2.412   0.000   3.751
 59        1.341   2.412   0.000   3.752
 60        1.339   2.416   0.000   3.755
 61        1.340   2.417   0.000   3.757
 62        1.338   2.427   0.000   3.765
 63        1.338   2.419   0.000   3.757
 64        1.341   2.410   0.000   3.751
 65        1.339   2.430   0.000   3.769
 66        1.339   2.421   0.000   3.760
 67        1.340   2.415   0.000   3.755
 68        1.340   2.418   0.000   3.758
 69        1.331   2.444   0.000   3.775
 70        1.332   2.444   0.000   3.776
 71        1.332   2.433   0.000   3.765
 72        1.331   2.449   0.000   3.780
 73        1.337   2.430   0.000   3.766
 74        1.336   2.435   0.000   3.771
 75        1.338   2.429   0.000   3.767
 76        1.335   2.449   0.000   3.784
 77        1.344   2.407   0.000   3.751
 78        1.344   2.396   0.000   3.740
 79        1.343   2.421   0.000   3.764
 80        1.343   2.403   0.000   3.746
 81        1.338   2.432   0.000   3.770
 82        1.338   2.432   0.000   3.770
 83        1.338   2.416   0.000   3.754
 84        1.340   2.407   0.000   3.747
------------------------------------------------
tot       72.855 126.256   0.000 199.111
 

 total amount of memory used by VASP on root node    54578. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:       4637. kBytes
   fftplans  :       4391. kBytes
   grid      :       8300. kBytes
   one-center:         32. kBytes
   wavefun   :       7218. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       67.619
                            User time (sec):       63.663
                          System time (sec):        3.955
                         Elapsed time (sec):       69.994
  
                   Maximum memory used (kb):      129884.
                   Average memory used (kb):           0.
  
                          Minor page faults:        89758
                          Major page faults:           33
                 Voluntary context switches:         3431
