 vasp.5.4.1 05Feb16 (build Mar 04 2017 10:19:11) gamma-only                     
  
 executed on           IFC91_ompi date 2017.03.05  15:02:55
 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=    0.0061 (will be added to EATOM!!)
  PAW_PBE S 17Jan2003                   :
 energy of atom  3       EATOM= -276.8230
 kinetic energy error for atom=    0.0122 (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 = 157464
   max r-space proj   IRMAX =   4369   max aug-charges    IRDMAX=   3074
   dimension x,y,z NGX =    54 NGY =   54 NGZ =   54
   dimension x,y,z NGXF=   108 NGYF=  108 NGZF=  108
   support grid    NGXF=   108 NGYF=  108 NGZF=  108
   ions per type =              28  12  44
 NGX,Y,Z   is equivalent  to a cutoff of   6.99,  7.24,  7.10 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  13.98, 14.48, 14.20 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    53 NGY =   51 NGZ =   52
 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 =      1    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  280.0 eV  20.58 Ry    4.54 a.u.  17.52 16.91 17.25*2*pi/ulx,y,z
   ENINI  =  280.0     initial cutoff
   ENAUG  =  342.9 eV  augmentation charge cutoff
   NELM   =    500;   NELMIN=  4; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.2E-03   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 = 0.2E-02   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   =      0    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  = 600.0 temperature during run
   SMASS  =   0.24    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.32E+13 period in steps =979.80 mass=   0.307E-27a.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 =  0.23E-06  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  =      T    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  :      280.00
  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:    9319

 maximum and minimum number of plane-waves per node :      2332     2327

 maximum number of plane-waves:      9319
 maximum index in each direction: 
   IXMAX=   16   IYMAX=   16   IZMAX=   17
   IXMIN=  -17   IYMIN=  -16   IZMIN=    0

 WARNING: aliasing errors must be expected set NGX to  68 to avoid them
 WARNING: aliasing errors must be expected set NGY to  66 to avoid them
 WARNING: aliasing errors must be expected set NGZ to  70 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   :       9070.28 KBytes
  max/ min on nodes  :       2267.66       2267.48


 total amount of memory used by VASP on root node    41889. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:       2786. kBytes
   fftplans  :       2648. kBytes
   grid      :       4997. kBytes
   one-center:         32. kBytes
   wavefun   :       1426. kBytes
 
     INWAV:  cpu time    0.0010: real time    0.0006
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 35   NGY = 33   NGZ = 35
  (NGX  =108   NGY  =108   NGZ  =108)
  gives a total of  40425 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         1209
 Maximum index for augmentation-charges          130 (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    0.0036


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


    POTLOK:  cpu time    0.0350: real time    0.0345
    SETDIJ:  cpu time    0.0050: real time    0.0050
     EDDAV:  cpu time    0.4909: real time    0.4920
       DOS:  cpu time    0.0000: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.5329: real time    0.5371

 eigenvalue-minimisations  :   444
 total energy-change (2. order) : 0.2305143E+04  (-0.1118164E+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   =     -3304.40604674
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.91599324
  PAW double counting   =      5100.40261384    -4706.48427697
  entropy T*S    EENTRO =        -0.02017558
  eigenvalues    EBANDS =      1247.99777473
  atomic energy  EATOM  =     14440.52152418
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      2305.14321375 eV

  energy without entropy =     2305.16338934  energy(sigma->0) =     2305.15330155


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




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


     EDDAV:  cpu time    0.6529: real time    0.6528
       DOS:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6549: real time    0.6629

 eigenvalue-minimisations  :   696
 total energy-change (2. order) :-0.2359173E+04  (-0.2260297E+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   =     -3304.40604674
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.91599324
  PAW double counting   =      5100.40261384    -4706.48427697
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1111.19570615
  atomic energy  EATOM  =     14440.52152418
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.03009154 eV

  energy without entropy =      -54.03009154  energy(sigma->0) =      -54.03009154


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




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


     EDDAV:  cpu time    0.5139: real time    0.5141
       DOS:  cpu time    0.0010: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.5159: real time    0.5237

 eigenvalue-minimisations  :   516
 total energy-change (2. order) :-0.3155940E+03  (-0.3126421E+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   =     -3304.40604674
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.91599324
  PAW double counting   =      5100.40261384    -4706.48427697
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1426.78975567
  atomic energy  EATOM  =     14440.52152418
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.62414106 eV

  energy without entropy =     -369.62414106  energy(sigma->0) =     -369.62414106


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




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


     EDDAV:  cpu time    0.5649: real time    0.5640
       DOS:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.5649: real time    0.5739

 eigenvalue-minimisations  :   564
 total energy-change (2. order) :-0.1108557E+02  (-0.1103032E+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   =     -3304.40604674
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.91599324
  PAW double counting   =      5100.40261384    -4706.48427697
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1437.87532123
  atomic energy  EATOM  =     14440.52152418
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -380.70970662 eV

  energy without entropy =     -380.70970662  energy(sigma->0) =     -380.70970662


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




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


     EDDAV:  cpu time    0.5479: real time    0.5478
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0260: real time    0.0255
    MIXING:  cpu time    0.0010: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.5759: real time    0.5835

 eigenvalue-minimisations  :   540
 total energy-change (2. order) :-0.2718498E+00  (-0.2714257E+00)
 number of electron     352.0000030 magnetization 
 augmentation part      -42.8449536 magnetization 

 Broyden mixing:
  rms(total) = 0.18233E+01    rms(broyden)= 0.18227E+01
  rms(prec ) = 0.24455E+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   =     -3304.40604674
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.91599324
  PAW double counting   =      5100.40261384    -4706.48427697
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1438.14717105
  atomic energy  EATOM  =     14440.52152418
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -380.98155644 eV

  energy without entropy =     -380.98155644  energy(sigma->0) =     -380.98155644


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




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


    POTLOK:  cpu time    0.0340: real time    0.0332
    SETDIJ:  cpu time    0.0040: real time    0.0048
    EDDIAG:  cpu time    0.0730: real time    0.0726
  RMM-DIIS:  cpu time    0.3020: real time    0.3022
    ORTHCH:  cpu time    0.0080: real time    0.0076
       DOS:  cpu time    0.0010: real time    0.0001
    CHARGE:  cpu time    0.0250: real time    0.0261
    MIXING:  cpu time    0.0010: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.4499: real time    0.4577

 eigenvalue-minimisations  :   444
 total energy-change (2. order) : 0.1118068E+02  (-0.2499274E+01)
 number of electron     352.0000032 magnetization 
 augmentation part      -42.3739339 magnetization 

 Broyden mixing:
  rms(total) = 0.90285E+00    rms(broyden)= 0.90274E+00
  rms(prec ) = 0.11342E+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   =     -3396.77703652
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       478.88402327
  PAW double counting   =      5515.89429781    -5127.04855078
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1340.49094240
  atomic energy  EATOM  =     14440.52152418
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.80087737 eV

  energy without entropy =     -369.80087737  energy(sigma->0) =     -369.80087737


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




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


    POTLOK:  cpu time    0.0330: real time    0.0333
    SETDIJ:  cpu time    0.0050: real time    0.0048
    EDDIAG:  cpu time    0.0720: real time    0.0719
  RMM-DIIS:  cpu time    0.3020: real time    0.3017
    ORTHCH:  cpu time    0.0080: real time    0.0077
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0260: real time    0.0263
    MIXING:  cpu time    0.0020: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.4489: real time    0.4562

 eigenvalue-minimisations  :   444
 total energy-change (2. order) : 0.9721075E+00  (-0.8143188E+00)
 number of electron     352.0000032 magnetization 
 augmentation part      -42.0782900 magnetization 

 Broyden mixing:
  rms(total) = 0.37135E+00    rms(broyden)= 0.37125E+00
  rms(prec ) = 0.45496E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8515
  1.4426  2.2604

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11226.14841565
  -Hartree energ DENC   =     -3469.26888205
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       487.31473566
  PAW double counting   =      5777.51482041    -5391.91112616
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1272.21564894
  atomic energy  EATOM  =     14440.52152418
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -368.82876982 eV

  energy without entropy =     -368.82876982  energy(sigma->0) =     -368.82876982


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




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


    POTLOK:  cpu time    0.0330: real time    0.0334
    SETDIJ:  cpu time    0.0050: real time    0.0048
    EDDIAG:  cpu time    0.0710: real time    0.0714
  RMM-DIIS:  cpu time    0.3030: real time    0.3026
    ORTHCH:  cpu time    0.0070: real time    0.0076
       DOS:  cpu time    0.0020: real time    0.0002
    CHARGE:  cpu time    0.0250: real time    0.0261
    MIXING:  cpu time    0.0020: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.4489: real time    0.4581

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.5020379E-01  (-0.1083456E+00)
 number of electron     352.0000031 magnetization 
 augmentation part      -42.0355883 magnetization 

 Broyden mixing:
  rms(total) = 0.87171E-01    rms(broyden)= 0.87149E-01
  rms(prec ) = 0.12217E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8803
  2.6150  1.5129  1.5129

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11226.14841565
  -Hartree energ DENC   =     -3493.54719242
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       490.77309230
  PAW double counting   =      5832.73141718    -5447.87859730
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1250.69502462
  atomic energy  EATOM  =     14440.52152418
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -368.87897361 eV

  energy without entropy =     -368.87897361  energy(sigma->0) =     -368.87897361


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




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


    POTLOK:  cpu time    0.0330: real time    0.0332
    SETDIJ:  cpu time    0.0050: real time    0.0048
    EDDIAG:  cpu time    0.0720: real time    0.0719
  RMM-DIIS:  cpu time    0.3050: real time    0.3042
    ORTHCH:  cpu time    0.0070: real time    0.0075
       DOS:  cpu time    0.0010: real time    0.0001
    CHARGE:  cpu time    0.0250: real time    0.0256
    MIXING:  cpu time    0.0010: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.4499: real time    0.4591

 eigenvalue-minimisations  :   447
 total energy-change (2. order) :-0.2483857E-01  (-0.1731128E-01)
 number of electron     352.0000031 magnetization 
 augmentation part      -42.0620663 magnetization 

 Broyden mixing:
  rms(total) = 0.35429E-01    rms(broyden)= 0.35420E-01
  rms(prec ) = 0.48507E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7020
  1.1645  1.1645  2.3167  2.1623

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11226.14841565
  -Hartree energ DENC   =     -3494.97003527
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.62489626
  PAW double counting   =      5839.22894701    -5454.45545294
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1250.06949849
  atomic energy  EATOM  =     14440.52152418
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -368.90381217 eV

  energy without entropy =     -368.90381217  energy(sigma->0) =     -368.90381217


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




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


    POTLOK:  cpu time    0.0330: real time    0.0337
    SETDIJ:  cpu time    0.0050: real time    0.0049
    EDDIAG:  cpu time    0.0720: real time    0.0719
  RMM-DIIS:  cpu time    0.3090: real time    0.3087
    ORTHCH:  cpu time    0.0070: real time    0.0077
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0250: real time    0.0259
    MIXING:  cpu time    0.0020: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.4569: real time    0.4647

 eigenvalue-minimisations  :   463
 total energy-change (2. order) :-0.2720716E-03  (-0.2399392E-02)
 number of electron     352.0000031 magnetization 
 augmentation part      -42.0728584 magnetization 

 Broyden mixing:
  rms(total) = 0.14147E-01    rms(broyden)= 0.14144E-01
  rms(prec ) = 0.19846E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9093
  2.7888  2.7888  1.5615  1.4575  0.9495

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11226.14841565
  -Hartree energ DENC   =     -3493.89671532
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.44772535
  PAW double counting   =      5827.71806050    -5442.81212864
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1251.09835738
  atomic energy  EATOM  =     14440.52152418
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -368.90408424 eV

  energy without entropy =     -368.90408424  energy(sigma->0) =     -368.90408424


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




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


    POTLOK:  cpu time    0.0330: real time    0.0334
    SETDIJ:  cpu time    0.0050: real time    0.0049
    EDDIAG:  cpu time    0.0710: real time    0.0713
  RMM-DIIS:  cpu time    0.3020: real time    0.3026
    ORTHCH:  cpu time    0.0070: real time    0.0075
       DOS:  cpu time    0.0010: real time    0.0001
    CHARGE:  cpu time    0.0250: real time    0.0260
    MIXING:  cpu time    0.0020: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    0.4469: real time    0.4580

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.3419546E-02  (-0.1215737E-02)
 number of electron     352.0000031 magnetization 
 augmentation part      -42.0661891 magnetization 

 Broyden mixing:
  rms(total) = 0.96254E-02    rms(broyden)= 0.96241E-02
  rms(prec ) = 0.16217E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7403
  3.0188  2.5037  1.6810  1.0776  1.0804  1.0804

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11226.14841565
  -Hartree energ DENC   =     -3496.13900369
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.53172443
  PAW double counting   =      5824.94982334    -5440.01305341
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1248.97432571
  atomic energy  EATOM  =     14440.52152418
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -368.90750379 eV

  energy without entropy =     -368.90750379  energy(sigma->0) =     -368.90750379


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




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


    POTLOK:  cpu time    0.0330: real time    0.0333
    SETDIJ:  cpu time    0.0060: real time    0.0049
    EDDIAG:  cpu time    0.0710: real time    0.0716
  RMM-DIIS:  cpu time    0.2750: real time    0.2743
    ORTHCH:  cpu time    0.0070: real time    0.0077
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0250: real time    0.0259
    MIXING:  cpu time    0.0020: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    0.4209: real time    0.4300

 eigenvalue-minimisations  :   401
 total energy-change (2. order) : 0.6623186E-03  (-0.1774768E-03)
 number of electron     352.0000031 magnetization 
 augmentation part      -42.0672809 magnetization 

 Broyden mixing:
  rms(total) = 0.22315E-02    rms(broyden)= 0.22305E-02
  rms(prec ) = 0.33864E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9048
  3.4067  2.5015  2.5015  1.6504  1.0131  1.1303  1.1303

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11226.14841565
  -Hartree energ DENC   =     -3496.18620807
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.57446537
  PAW double counting   =      5825.66329770    -5440.73401169
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1248.96171603
  atomic energy  EATOM  =     14440.52152418
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -368.90684147 eV

  energy without entropy =     -368.90684147  energy(sigma->0) =     -368.90684147


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




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


    POTLOK:  cpu time    0.0320: real time    0.0336
    SETDIJ:  cpu time    0.0060: real time    0.0048
    EDDIAG:  cpu time    0.0720: real time    0.0718
  RMM-DIIS:  cpu time    0.2080: real time    0.2082
    ORTHCH:  cpu time    0.0080: real time    0.0077
       DOS:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.3280: real time    0.3364

 eigenvalue-minimisations  :   292
 total energy-change (2. order) :-0.5025750E-04  (-0.5153779E-04)
 number of electron     352.0000031 magnetization 
 augmentation part      -42.0672809 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11226.14841565
  -Hartree energ DENC   =     -3496.21739972
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.58469089
  PAW double counting   =      5825.71568150    -5440.78788255
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1248.93931310
  atomic energy  EATOM  =     14440.52152418
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -368.90689173 eV

  energy without entropy =     -368.90689173  energy(sigma->0) =     -368.90689173


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




 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 -27.4133       2 -27.4133       3 -27.4133       4 -27.4133       5 -27.3269
       6 -27.3269       7 -27.3269       8 -27.3269       9 -27.3437      10 -27.3437
      11 -27.3437      12 -27.3438      13 -27.4066      14 -27.4066      15 -27.4066
      16 -27.4066      17 -27.8911      18 -27.8911      19 -27.8911      20 -27.8911
      21 -27.6292      22 -27.6292      23 -27.6292      24 -27.6292      25 -27.4087
      26 -27.4087      27 -27.4087      28 -27.4087      29 -88.1548      30 -88.1547
      31 -88.1546      32 -88.1546      33 -88.3674      34 -88.3674      35 -88.3673
      36 -88.3673      37 -87.9922      38 -87.9922      39 -87.9922      40 -87.9922
      41 -88.6320      42 -88.6320      43 -88.6318      44 -88.6317      45 -88.5849
      46 -88.5849      47 -88.5850      48 -88.5850      49 -88.5166      50 -88.5166
      51 -88.5165      52 -88.5165      53 -89.7592      54 -89.7592      55 -89.7592
      56 -89.7591      57 -88.8790      58 -88.8791      59 -88.8789      60 -88.8790
      61 -88.7248      62 -88.7248      63 -88.7248      64 -88.7249      65 -88.8540
      66 -88.8541      67 -88.8540      68 -88.8541      69 -88.4292      70 -88.4294
      71 -88.4295      72 -88.4294      73 -88.3476      74 -88.3477      75 -88.3477
      76 -88.3477      77 -88.4360      78 -88.4361      79 -88.4360      80 -88.4360
      81 -88.4585      82 -88.4585      83 -88.4583      84 -88.4585
 
 
 
 E-fermi :   1.9632     XC(G=0):  -8.1276     alpha+bet : -8.9960


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.6323      2.00000
      2     -13.5851      2.00000
      3     -13.5833      2.00000
      4     -13.5668      2.00000
      5     -12.9735      2.00000
      6     -12.9714      2.00000
      7     -12.9386      2.00000
      8     -12.9378      2.00000
      9     -12.9372      2.00000
     10     -12.9166      2.00000
     11     -12.9147      2.00000
     12     -12.8767      2.00000
     13     -10.8479      2.00000
     14     -10.8394      2.00000
     15     -10.8372      2.00000
     16     -10.8077      2.00000
     17     -10.5231      2.00000
     18     -10.4850      2.00000
     19     -10.4431      2.00000
     20     -10.4414      2.00000
     21     -10.4309      2.00000
     22     -10.3968      2.00000
     23     -10.3089      2.00000
     24     -10.2834      2.00000
     25     -10.2636      2.00000
     26     -10.2370      2.00000
     27     -10.2226      2.00000
     28     -10.2219      2.00000
     29     -10.2168      2.00000
     30     -10.1763      2.00000
     31     -10.0740      2.00000
     32     -10.0696      2.00000
     33     -10.0211      2.00000
     34     -10.0118      2.00000
     35     -10.0105      2.00000
     36     -10.0085      2.00000
     37      -9.9701      2.00000
     38      -9.9625      2.00000
     39      -9.9613      2.00000
     40      -9.9472      2.00000
     41      -9.9386      2.00000
     42      -9.9350      2.00000
     43      -9.8681      2.00000
     44      -9.8403      2.00000
     45      -6.7638      2.00000
     46      -6.7489      2.00000
     47      -6.7359      2.00000
     48      -6.5517      2.00000
     49      -6.1693      2.00000
     50      -5.8016      2.00000
     51      -5.7072      2.00000
     52      -5.6929      2.00000
     53      -5.6921      2.00000
     54      -5.6783      2.00000
     55      -5.6074      2.00000
     56      -5.5221      2.00000
     57      -3.8897      2.00000
     58      -3.8389      2.00000
     59      -3.8235      2.00000
     60      -3.7035      2.00000
     61      -3.4372      2.00000
     62      -3.2636      2.00000
     63      -3.2417      2.00000
     64      -3.1925      2.00000
     65      -3.1879      2.00000
     66      -3.0869      2.00000
     67      -3.0570      2.00000
     68      -3.0042      2.00000
     69      -2.9745      2.00000
     70      -2.8771      2.00000
     71      -2.8613      2.00000
     72      -2.7750      2.00000
     73      -2.7686      2.00000
     74      -2.7593      2.00000
     75      -2.6752      2.00000
     76      -2.6729      2.00000
     77      -2.6575      2.00000
     78      -2.5841      2.00000
     79      -2.5542      2.00000
     80      -2.5162      2.00000
     81      -2.4687      2.00000
     82      -2.4311      2.00000
     83      -2.4138      2.00000
     84      -2.3767      2.00000
     85      -2.3607      2.00000
     86      -2.3001      2.00000
     87      -2.2664      2.00000
     88      -2.2127      2.00000
     89      -2.2090      2.00000
     90      -2.0777      2.00000
     91      -2.0295      2.00000
     92      -2.0284      2.00000
     93      -1.1107      2.00000
     94      -1.0407      2.00000
     95      -0.8542      2.00000
     96      -0.8237      2.00000
     97      -0.7552      2.00000
     98      -0.7229      2.00000
     99      -0.7119      2.00000
    100      -0.6468      2.00000
    101      -0.6450      2.00000
    102      -0.6411      2.00000
    103      -0.5824      2.00000
    104      -0.4731      2.00000
    105      -0.4593      2.00000
    106      -0.4331      2.00000
    107      -0.3953      2.00000
    108      -0.3502      2.00000
    109      -0.3092      2.00000
    110      -0.2954      2.00000
    111      -0.2821      2.00000
    112      -0.1611      2.00000
    113      -0.1585      2.00000
    114      -0.1543      2.00000
    115      -0.1112      2.00000
    116      -0.0619      2.00000
    117      -0.0610      2.00000
    118      -0.0330      2.00000
    119      -0.0226      2.00000
    120      -0.0120      2.00000
    121       0.0618      2.00000
    122       0.0644      2.00000
    123       0.1566      2.00000
    124       0.1988      2.00000
    125       0.2020      2.00000
    126       0.2060      2.00000
    127       0.2744      2.00000
    128       0.2900      2.00000
    129       0.2967      2.00000
    130       0.3230      2.00000
    131       0.3477      2.00000
    132       0.3939      2.00000
    133       0.3977      2.00000
    134       0.4271      2.00000
    135       0.4703      2.00000
    136       0.5005      2.00000
    137       0.5150      2.00000
    138       0.5374      2.00000
    139       0.5378      2.00000
    140       0.5856      2.00000
    141       0.5985      2.00000
    142       0.6143      2.00000
    143       0.6644      2.00000
    144       0.6764      2.00000
    145       0.7111      2.00000
    146       0.7443      2.00000
    147       0.7724      2.00000
    148       0.7922      2.00000
    149       0.8030      2.00000
    150       0.8382      2.00000
    151       0.8948      2.00000
    152       0.9066      2.00000
    153       0.9586      2.00000
    154       1.0030      2.00000
    155       1.0237      2.00000
    156       1.0373      2.00000
    157       1.0383      2.00000
    158       1.0861      2.00000
    159       1.1006      2.00000
    160       1.1009      2.00000
    161       1.1267      2.00000
    162       1.1943      2.00000
    163       1.2085      2.00000
    164       1.2332      2.00000
    165       1.2863      2.00000
    166       1.3100      2.00000
    167       1.3363      2.00000
    168       1.3524      2.00000
    169       1.3867      2.00000
    170       1.4055      2.00000
    171       1.4504      2.00000
    172       1.5488      2.00000
    173       1.5593      2.00000
    174       1.5757      2.00000
    175       1.6849      2.00000
    176       1.7122      2.00000
    177       4.2293      0.00000
    178       4.2506      0.00000
    179       4.3824      0.00000
    180       4.5776      0.00000
    181       4.6060      0.00000
    182       4.6151      0.00000
    183       4.6430      0.00000
    184       4.9138      0.00000
    185       4.9460      0.00000
    186       5.0173      0.00000
    187       5.0378      0.00000
    188       5.1955      0.00000
    189       5.2199      0.00000
    190       5.2200      0.00000
    191       5.3500      0.00000
    192       5.3585      0.00000
    193       5.3587      0.00000
    194       5.6048      0.00000
    195       5.6115      0.00000
    196       5.6362      0.00000
    197       5.6985      0.00000
    198       5.8132      0.00000
    199       5.8348      0.00000
    200       5.8511      0.00000
    201       5.9581      0.00000
    202       5.9588      0.00000
    203       5.9774      0.00000
    204       6.0008      0.00000
    205       6.0104      0.00000
    206       6.1418      0.00000
    207       6.1530      0.00000
    208       6.2116      0.00000
    209       6.2525      0.00000
    210       6.2735      0.00000
    211       6.4453      0.00000
    212       6.4580      0.00000
    213       6.4990      0.00000
    214       6.5590      0.00000
    215       6.5747      0.00000
    216       6.6476      0.00000
    217       6.6566      0.00000
    218       6.8404      0.00000
    219       6.8545      0.00000
    220       6.9935      0.00000
    221       7.0219      0.00000
    222       7.0663      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  -0.062  -0.029  -0.000  -0.030
 -0.062   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   0.213
 10        0.077   0.136   0.000   0.213
 11        0.077   0.136   0.000   0.213
 12        0.077   0.136   0.000   0.213
 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        0.980   1.382   0.000   2.362
 30        0.980   1.382   0.000   2.362
 31        0.980   1.382   0.000   2.362
 32        0.980   1.382   0.000   2.362
 33        0.980   1.380   0.000   2.360
 34        0.980   1.380   0.000   2.360
 35        0.980   1.380   0.000   2.359
 36        0.980   1.380   0.000   2.359
 37        0.972   1.378   0.000   2.350
 38        0.972   1.378   0.000   2.350
 39        0.972   1.378   0.000   2.350
 40        0.972   1.378   0.000   2.350
 41        1.343   2.423   0.000   3.766
 42        1.343   2.423   0.000   3.766
 43        1.343   2.423   0.000   3.766
 44        1.343   2.423   0.000   3.766
 45        1.337   2.449   0.000   3.786
 46        1.337   2.449   0.000   3.786
 47        1.337   2.449   0.000   3.786
 48        1.337   2.449   0.000   3.786
 49        1.349   2.428   0.000   3.777
 50        1.349   2.428   0.000   3.777
 51        1.349   2.428   0.000   3.777
 52        1.349   2.428   0.000   3.777
 53        1.366   2.351   0.000   3.716
 54        1.366   2.351   0.000   3.716
 55        1.366   2.351   0.000   3.716
 56        1.366   2.351   0.000   3.716
 57        1.340   2.427   0.000   3.768
 58        1.340   2.427   0.000   3.768
 59        1.340   2.427   0.000   3.768
 60        1.340   2.427   0.000   3.768
 61        1.339   2.435   0.000   3.774
 62        1.339   2.435   0.000   3.774
 63        1.339   2.435   0.000   3.774
 64        1.339   2.435   0.000   3.774
 65        1.339   2.438   0.000   3.777
 66        1.339   2.438   0.000   3.777
 67        1.339   2.438   0.000   3.777
 68        1.339   2.438   0.000   3.777
 69        1.334   2.443   0.000   3.776
 70        1.334   2.443   0.000   3.776
 71        1.334   2.443   0.000   3.776
 72        1.334   2.443   0.000   3.776
 73        1.337   2.453   0.000   3.789
 74        1.337   2.453   0.000   3.789
 75        1.337   2.453   0.000   3.789
 76        1.337   2.453   0.000   3.789
 77        1.343   2.434   0.000   3.777
 78        1.343   2.434   0.000   3.777
 79        1.343   2.434   0.000   3.777
 80        1.343   2.434   0.000   3.777
 81        1.339   2.431   0.000   3.769
 82        1.339   2.431   0.000   3.769
 83        1.339   2.431   0.000   3.769
 84        1.339   2.431   0.000   3.769
------------------------------------------------
tot       72.901 127.084   0.000 199.985
 
    CHARGE:  cpu time    0.0240: real time    0.0242
    FORLOC:  cpu time    0.0210: real time    0.0211
    FORNL :  cpu time    0.1590: real time    0.1588
    FORCOR:  cpu time    0.0550: real time    0.0547
    FORHAR:  cpu time    0.0280: real time    0.0280
    MIXING:  cpu time    0.0010: real time    0.0015
    OFIELD:  cpu time    0.0000: real time    0.0001

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      280.00
  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 0.695E-02   0.110E-03 0.127E-04 -.352E-04
   -.561E+01 -.467E+01 0.995E+00   0.519E+01 0.429E+01 -.979E+00   0.396E+00 0.373E+00 0.694E-02   0.993E-04 0.525E-04 -.337E-04
   0.561E+01 0.467E+01 -.995E+00   -.519E+01 -.429E+01 0.979E+00   -.396E+00 -.373E+00 -.695E-02   -.139E-03 -.899E-05 0.457E-04
   0.561E+01 0.467E+01 -.995E+00   -.519E+01 -.429E+01 0.979E+00   -.396E+00 -.373E+00 -.694E-02   -.129E-03 -.433E-04 0.432E-04
   -.478E+01 0.141E+01 0.817E+00   0.456E+01 -.153E+01 -.106E+01   0.226E+00 0.131E+00 0.276E+00   -.389E-05 -.265E-03 -.977E-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   -.845E-05 -.280E-03 -.103E-03
   0.479E+01 -.141E+01 -.817E+00   -.456E+01 0.153E+01 0.106E+01   -.226E+00 -.131E+00 -.276E+00   -.173E-04 0.287E-03 0.112E-03
   0.479E+01 -.141E+01 -.817E+00   -.456E+01 0.153E+01 0.106E+01   -.226E+00 -.131E+00 -.276E+00   0.184E-06 0.281E-03 0.107E-03
   -.380E+01 -.350E+01 -.447E+01   0.377E+01 0.336E+01 0.453E+01   0.288E-01 0.144E+00 -.992E-02   0.448E-03 -.689E-04 0.297E-03
   -.380E+01 -.350E+01 -.447E+01   0.377E+01 0.336E+01 0.453E+01   0.288E-01 0.144E+00 -.995E-02   0.440E-03 -.784E-04 0.291E-03
   0.380E+01 0.350E+01 0.447E+01   -.377E+01 -.336E+01 -.453E+01   -.288E-01 -.144E+00 0.995E-02   -.461E-03 0.887E-04 -.269E-03
   0.380E+01 0.350E+01 0.447E+01   -.377E+01 -.336E+01 -.453E+01   -.288E-01 -.144E+00 0.995E-02   -.460E-03 0.991E-04 -.253E-03
   0.534E+01 -.112E+00 -.516E+00   -.496E+01 0.196E+00 0.463E+00   -.386E+00 -.638E-01 0.108E+00   -.267E-03 0.308E-03 -.194E-03
   0.534E+01 -.112E+00 -.516E+00   -.496E+01 0.196E+00 0.463E+00   -.386E+00 -.638E-01 0.108E+00   -.287E-03 0.285E-03 -.187E-03
   -.534E+01 0.112E+00 0.516E+00   0.496E+01 -.196E+00 -.463E+00   0.386E+00 0.638E-01 -.108E+00   0.269E-03 -.320E-03 0.176E-03
   -.534E+01 0.112E+00 0.516E+00   0.496E+01 -.196E+00 -.463E+00   0.386E+00 0.638E-01 -.108E+00   0.262E-03 -.290E-03 0.180E-03
   -.244E+01 0.276E+01 -.139E+01   0.261E+01 -.258E+01 0.152E+01   -.151E+00 -.215E+00 -.996E-01   0.859E-03 0.464E-03 0.373E-04
   -.244E+01 0.276E+01 -.139E+01   0.261E+01 -.258E+01 0.152E+01   -.151E+00 -.215E+00 -.997E-01   0.872E-03 0.440E-03 0.342E-04
   0.244E+01 -.276E+01 0.139E+01   -.261E+01 0.258E+01 -.152E+01   0.151E+00 0.215E+00 0.997E-01   -.839E-03 -.471E-03 -.102E-03
   0.244E+01 -.276E+01 0.139E+01   -.261E+01 0.258E+01 -.152E+01   0.151E+00 0.215E+00 0.997E-01   -.824E-03 -.446E-03 -.829E-04
   -.103E+01 -.501E+01 0.342E+01   0.526E+00 0.483E+01 -.327E+01   0.540E+00 0.242E+00 -.132E+00   -.782E-03 0.689E-03 -.312E-03
   -.103E+01 -.501E+01 0.342E+01   0.526E+00 0.483E+01 -.327E+01   0.540E+00 0.242E+00 -.132E+00   -.768E-03 0.670E-03 -.316E-03
   0.103E+01 0.501E+01 -.342E+01   -.526E+00 -.483E+01 0.327E+01   -.540E+00 -.242E+00 0.132E+00   0.807E-03 -.701E-03 0.300E-03
   0.103E+01 0.501E+01 -.342E+01   -.526E+00 -.483E+01 0.327E+01   -.540E+00 -.242E+00 0.132E+00   0.806E-03 -.687E-03 0.300E-03
   -.284E+01 -.947E+00 0.457E+01   0.289E+01 0.961E+00 -.407E+01   -.544E-01 0.444E-01 -.512E+00   -.916E-04 -.518E-03 -.389E-03
   -.284E+01 -.947E+00 0.457E+01   0.289E+01 0.961E+00 -.407E+01   -.544E-01 0.444E-01 -.512E+00   -.938E-04 -.523E-03 -.381E-03
   0.284E+01 0.947E+00 -.457E+01   -.289E+01 -.961E+00 0.407E+01   0.543E-01 -.444E-01 0.512E+00   0.116E-03 0.530E-03 0.353E-03
   0.284E+01 0.947E+00 -.457E+01   -.289E+01 -.961E+00 0.407E+01   0.544E-01 -.444E-01 0.512E+00   0.103E-03 0.486E-03 0.342E-03
   0.275E+02 -.995E+01 -.480E+01   -.300E+02 0.118E+02 0.498E+01   0.256E+01 -.196E+01 -.150E+00   -.443E-02 0.175E-02 0.106E-02
   0.275E+02 -.995E+01 -.480E+01   -.300E+02 0.118E+02 0.498E+01   0.256E+01 -.196E+01 -.150E+00   -.438E-02 0.200E-02 0.101E-02
   -.275E+02 0.995E+01 0.480E+01   0.300E+02 -.118E+02 -.498E+01   -.256E+01 0.196E+01 0.149E+00   0.434E-02 -.159E-02 -.692E-03
   -.275E+02 0.995E+01 0.480E+01   0.300E+02 -.118E+02 -.498E+01   -.256E+01 0.196E+01 0.149E+00   0.433E-02 -.171E-02 -.665E-03
   -.122E+02 -.942E+01 -.127E+02   0.133E+02 0.956E+01 0.138E+02   -.111E+01 -.196E+00 -.103E+01   0.204E-02 -.490E-03 0.228E-02
   -.122E+02 -.942E+01 -.127E+02   0.133E+02 0.956E+01 0.138E+02   -.111E+01 -.196E+00 -.103E+01   0.204E-02 -.258E-03 0.217E-02
   0.122E+02 0.942E+01 0.127E+02   -.133E+02 -.956E+01 -.138E+02   0.111E+01 0.196E+00 0.103E+01   -.213E-02 0.441E-03 -.225E-02
   0.122E+02 0.942E+01 0.127E+02   -.133E+02 -.956E+01 -.138E+02   0.111E+01 0.196E+00 0.103E+01   -.213E-02 0.293E-03 -.220E-02
   0.159E+02 0.754E+00 -.104E+02   -.158E+02 -.594E+00 0.985E+01   -.194E+00 -.187E+00 0.647E+00   -.525E-03 -.128E-02 -.745E-03
   0.159E+02 0.754E+00 -.104E+02   -.158E+02 -.594E+00 0.985E+01   -.194E+00 -.187E+00 0.647E+00   -.484E-03 -.117E-02 -.967E-03
   -.159E+02 -.753E+00 0.104E+02   0.158E+02 0.594E+00 -.985E+01   0.194E+00 0.187E+00 -.647E+00   0.530E-03 0.130E-02 0.960E-03
   -.159E+02 -.753E+00 0.104E+02   0.158E+02 0.594E+00 -.985E+01   0.194E+00 0.187E+00 -.647E+00   0.509E-03 0.112E-02 0.894E-03
   0.720E+02 0.478E+02 0.637E+02   -.732E+02 -.502E+02 -.648E+02   0.123E+01 0.255E+01 0.111E+01   -.109E-01 -.132E-01 -.105E-01
   0.720E+02 0.478E+02 0.637E+02   -.732E+02 -.502E+02 -.648E+02   0.123E+01 0.255E+01 0.111E+01   -.107E-01 -.131E-01 -.104E-01
   -.720E+02 -.478E+02 -.637E+02   0.732E+02 0.502E+02 0.648E+02   -.123E+01 -.255E+01 -.110E+01   0.108E-01 0.135E-01 0.105E-01
   -.720E+02 -.478E+02 -.637E+02   0.732E+02 0.502E+02 0.648E+02   -.123E+01 -.255E+01 -.110E+01   0.109E-01 0.136E-01 0.109E-01
   0.421E+02 0.535E+01 -.753E+02   -.428E+02 -.532E+01 0.785E+02   0.716E+00 -.784E-01 -.323E+01   -.456E-02 -.124E-02 0.126E-01
   0.421E+02 0.535E+01 -.753E+02   -.428E+02 -.532E+01 0.785E+02   0.716E+00 -.784E-01 -.323E+01   -.465E-02 -.707E-03 0.128E-01
   -.421E+02 -.535E+01 0.753E+02   0.428E+02 0.532E+01 -.785E+02   -.717E+00 0.780E-01 0.323E+01   0.453E-02 0.127E-02 -.120E-01
   -.421E+02 -.535E+01 0.753E+02   0.428E+02 0.532E+01 -.785E+02   -.716E+00 0.782E-01 0.323E+01   0.453E-02 0.107E-02 -.125E-01
   0.477E+02 -.978E+02 0.268E+02   -.486E+02 0.997E+02 -.285E+02   0.812E+00 -.193E+01 0.160E+01   -.196E-02 0.166E-01 -.222E-02
   0.477E+02 -.978E+02 0.268E+02   -.486E+02 0.997E+02 -.285E+02   0.812E+00 -.193E+01 0.160E+01   -.182E-02 0.162E-01 -.223E-02
   -.477E+02 0.978E+02 -.268E+02   0.486E+02 -.997E+02 0.285E+02   -.811E+00 0.193E+01 -.160E+01   0.197E-02 -.169E-01 0.277E-02
   -.477E+02 0.978E+02 -.268E+02   0.486E+02 -.997E+02 0.285E+02   -.811E+00 0.193E+01 -.160E+01   0.169E-02 -.164E-01 0.262E-02
   -.510E+01 0.598E+02 0.529E+02   0.515E+01 -.641E+02 -.565E+02   -.902E-01 0.431E+01 0.362E+01   -.271E-03 -.669E-02 -.351E-02
   -.510E+01 0.598E+02 0.529E+02   0.515E+01 -.641E+02 -.565E+02   -.901E-01 0.431E+01 0.362E+01   -.213E-03 -.653E-02 -.361E-02
   0.510E+01 -.598E+02 -.529E+02   -.515E+01 0.641E+02 0.565E+02   0.902E-01 -.431E+01 -.362E+01   0.431E-03 0.638E-02 0.355E-02
   0.510E+01 -.598E+02 -.529E+02   -.515E+01 0.641E+02 0.565E+02   0.900E-01 -.431E+01 -.362E+01   0.619E-04 0.654E-02 0.363E-02
   -.918E+02 0.457E+02 0.322E+02   0.940E+02 -.473E+02 -.336E+02   -.211E+01 0.165E+01 0.138E+01   0.138E-01 -.132E-01 -.432E-02
   -.918E+02 0.457E+02 0.322E+02   0.940E+02 -.473E+02 -.336E+02   -.211E+01 0.165E+01 0.138E+01   0.134E-01 -.129E-01 -.425E-02
   0.918E+02 -.457E+02 -.322E+02   -.940E+02 0.473E+02 0.336E+02   0.211E+01 -.165E+01 -.138E+01   -.132E-01 0.128E-01 0.400E-02
   0.918E+02 -.457E+02 -.322E+02   -.940E+02 0.473E+02 0.336E+02   0.211E+01 -.165E+01 -.138E+01   -.129E-01 0.124E-01 0.385E-02
   0.500E+01 0.556E+01 -.102E+03   -.472E+01 -.588E+01 0.105E+03   -.244E+00 0.337E+00 -.333E+01   -.139E-02 -.375E-02 0.166E-01
   0.500E+01 0.556E+01 -.102E+03   -.472E+01 -.588E+01 0.105E+03   -.245E+00 0.337E+00 -.333E+01   -.141E-02 -.358E-02 0.165E-01
   -.500E+01 -.556E+01 0.102E+03   0.472E+01 0.588E+01 -.105E+03   0.245E+00 -.337E+00 0.333E+01   0.126E-02 0.367E-02 -.160E-01
   -.500E+01 -.556E+01 0.102E+03   0.472E+01 0.588E+01 -.105E+03   0.244E+00 -.337E+00 0.333E+01   0.119E-02 0.348E-02 -.159E-01
   -.768E+01 -.916E+02 0.982E+01   0.700E+01 0.945E+02 -.105E+02   0.696E+00 -.287E+01 0.646E+00   0.243E-02 0.115E-01 -.152E-03
   -.768E+01 -.916E+02 0.982E+01   0.700E+01 0.945E+02 -.105E+02   0.695E+00 -.287E+01 0.646E+00   0.242E-02 0.114E-01 -.256E-03
   0.768E+01 0.916E+02 -.982E+01   -.700E+01 -.945E+02 0.105E+02   -.695E+00 0.287E+01 -.646E+00   -.242E-02 -.112E-01 -.312E-04
   0.768E+01 0.916E+02 -.982E+01   -.700E+01 -.945E+02 0.105E+02   -.696E+00 0.287E+01 -.646E+00   -.231E-02 -.110E-01 0.805E-04
   0.212E+02 0.703E+00 -.927E+02   -.218E+02 -.101E+01 0.958E+02   0.663E+00 0.314E+00 -.319E+01   -.123E-02 -.484E-02 0.950E-02
   0.212E+02 0.703E+00 -.927E+02   -.218E+02 -.101E+01 0.958E+02   0.663E+00 0.315E+00 -.319E+01   -.121E-02 -.489E-02 0.916E-02
   -.212E+02 -.703E+00 0.927E+02   0.218E+02 0.101E+01 -.958E+02   -.663E+00 -.315E+00 0.319E+01   0.112E-02 0.495E-02 -.972E-02
   -.212E+02 -.703E+00 0.927E+02   0.218E+02 0.101E+01 -.958E+02   -.663E+00 -.315E+00 0.319E+01   0.126E-02 0.455E-02 -.970E-02
   0.794E+01 -.934E+02 0.511E+01   -.732E+01 0.963E+02 -.557E+01   -.668E+00 -.283E+01 0.469E+00   -.403E-03 0.712E-02 -.386E-02
   0.794E+01 -.934E+02 0.511E+01   -.732E+01 0.963E+02 -.557E+01   -.668E+00 -.283E+01 0.469E+00   -.400E-03 0.719E-02 -.372E-02
   -.794E+01 0.934E+02 -.511E+01   0.732E+01 -.963E+02 0.557E+01   0.668E+00 0.283E+01 -.469E+00   0.499E-03 -.721E-02 0.359E-02
   -.794E+01 0.934E+02 -.511E+01   0.732E+01 -.963E+02 0.557E+01   0.668E+00 0.283E+01 -.469E+00   0.405E-03 -.721E-02 0.367E-02
   -.802E+02 0.574E+02 0.434E+02   0.817E+02 -.586E+02 -.445E+02   -.149E+01 0.106E+01 0.106E+01   0.471E-02 -.168E-02 -.421E-02
   -.802E+02 0.574E+02 0.434E+02   0.817E+02 -.586E+02 -.445E+02   -.149E+01 0.106E+01 0.106E+01   0.431E-02 -.150E-02 -.399E-02
   0.802E+02 -.574E+02 -.434E+02   -.817E+02 0.586E+02 0.445E+02   0.149E+01 -.106E+01 -.106E+01   -.498E-02 0.191E-02 0.434E-02
   0.802E+02 -.574E+02 -.434E+02   -.817E+02 0.586E+02 0.445E+02   0.149E+01 -.106E+01 -.106E+01   -.472E-02 0.165E-02 0.420E-02
   0.911E+02 0.190E+02 0.435E+02   -.931E+02 -.190E+02 -.455E+02   0.200E+01 -.576E-01 0.206E+01   -.911E-02 -.539E-02 -.461E-02
   0.911E+02 0.190E+02 0.435E+02   -.931E+02 -.190E+02 -.455E+02   0.200E+01 -.575E-01 0.206E+01   -.882E-02 -.524E-02 -.454E-02
   -.911E+02 -.190E+02 -.435E+02   0.931E+02 0.190E+02 0.455E+02   -.200E+01 0.576E-01 -.206E+01   0.937E-02 0.548E-02 0.457E-02
   -.911E+02 -.190E+02 -.435E+02   0.931E+02 0.190E+02 0.455E+02   -.200E+01 0.577E-01 -.206E+01   0.902E-02 0.523E-02 0.454E-02
 -----------------------------------------------------------------------------------------------
   0.195E-03 -.432E-03 -.186E-03   0.284E-13 -.959E-13 0.853E-13   -.117E-02 -.276E-03 0.162E-03   0.172E-03 0.366E-03 0.237E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92862      5.45562      8.32325        -0.020968     -0.007330      0.022761
      6.14919     11.36599      6.91200        -0.020966     -0.007336      0.022748
      7.97752      0.39581     -2.16714         0.020968      0.007339     -0.022750
      9.19809      6.30618     -3.57838         0.020971      0.007335     -0.022748
      5.08965      2.80492     -1.22240         0.005371      0.003565      0.034334
      6.31022      8.71529     -2.63364         0.005380      0.003561      0.034343
      7.81649      3.04651      7.37851        -0.005380     -0.003556     -0.034331
      9.03706      8.95688      5.96727        -0.005376     -0.003561     -0.034330
     10.28976      2.83678     -1.12333        -0.001859     -0.002747      0.052956
     11.51032      8.74715     -2.53457        -0.001853     -0.002745      0.052972
      2.61639      3.01464      7.27944         0.001836      0.002756     -0.052961
      3.83695      8.92501      5.86819         0.001848      0.002755     -0.052967
      0.51844      0.94889      9.13171        -0.005252      0.020747      0.054557
      1.73901      6.85926      7.72046        -0.005249      0.020742      0.054554
     12.38770      4.90253     -2.97560         0.005243     -0.020750     -0.054571
     13.60827     10.81290     -4.38684         0.005241     -0.020751     -0.054561
      8.37790      1.72492      4.75066         0.025006     -0.034118      0.030477
      9.59846      7.63529      3.33942         0.025010     -0.034116      0.030489
      4.52825      4.12651      1.40545        -0.025010      0.034097     -0.030505
      5.74882     10.03687     -0.00579        -0.025005      0.034102     -0.030502
      4.36336      1.65551      4.26765         0.032384      0.067738      0.016487
      5.58393      7.56588      2.85641         0.032389      0.067739      0.016471
      8.54279      4.19592      1.88846        -0.032390     -0.067743     -0.016498
      9.76335     10.10629      0.47721        -0.032380     -0.067743     -0.016485
     10.97078      4.15866      5.70283        -0.001126      0.057591     -0.017632
     12.19134     10.06903      4.29158        -0.001141      0.057584     -0.017630
      1.93537      1.69276      0.45328         0.001153     -0.057576      0.017622
      3.15594      7.60313     -0.95796         0.001160     -0.057573      0.017620
      3.61718      5.60587      4.48059         0.012122     -0.070725      0.025957
      4.83775     11.51624      3.06934         0.012160     -0.070732      0.025868
      9.28897      0.24556      1.67552        -0.012326      0.070487     -0.025884
     10.50953      6.15593      0.26428        -0.012327      0.070501     -0.025779
      7.28425      5.64677      5.11193        -0.008983     -0.051475      0.136740
      8.50482     11.55714      3.70069        -0.008955     -0.051474      0.136579
      5.62189      0.20466      1.04418         0.008919      0.051597     -0.136692
      6.84246      6.11502     -0.36706         0.008988      0.051583     -0.136847
      2.73443      4.08968     10.08664        -0.085205     -0.028794      0.103899
      3.95500     10.00005      8.67540        -0.085132     -0.028718      0.103695
     10.17171      1.76175     -3.93053         0.085173      0.028805     -0.103676
     11.39228      7.67212     -5.34178         0.085119      0.028806     -0.103698
      2.76625      4.26537      3.20005         0.023404      0.060049      0.002342
      3.98682     10.17574      1.78881         0.023443      0.060054      0.002333
     10.13990      1.58606      2.95606        -0.023512     -0.059914     -0.002333
     11.36046      7.49643      1.54481        -0.023408     -0.059914     -0.002296
      3.18340      5.32499      6.43673         0.019535     -0.049471      0.004998
      4.40397     11.23535      5.02548         0.019516     -0.049332      0.004881
      9.72274      0.52644     -0.28062        -0.019690      0.049364     -0.004507
     10.94331      6.43681     -1.69186        -0.019646      0.049445     -0.004734
      2.21589      1.60786      5.32005        -0.009370      0.036735     -0.021669
      3.43646      7.51823      3.90881        -0.009211      0.036666     -0.021709
     10.69025      4.24357      0.83606         0.009485     -0.036607      0.021967
     11.91082     10.15393     -0.57518         0.009309     -0.036708      0.021905
      5.61295      4.80816      4.02995        -0.043092     -0.040184      0.034996
      6.83352     10.71853      2.61871        -0.043128     -0.040153      0.034809
      7.29319      1.04327      2.12616         0.043188      0.039894     -0.034598
      8.51376      6.95364      0.71492         0.043086      0.040161     -0.034758
      8.73603      4.45656      4.29927         0.058745      0.008280     -0.026069
      9.95660     10.36693      2.88803         0.058659      0.008395     -0.026156
      4.17011      1.39487      1.85684        -0.058656     -0.008254      0.026153
      5.39068      7.30524      0.44560        -0.058551     -0.008425      0.026186
      7.12842      5.38265      7.11509         0.032753      0.013760     -0.062519
      8.34898     11.29302      5.70385         0.032667      0.013649     -0.062215
      5.77773      0.46878     -0.95898        -0.032715     -0.013646      0.062521
      6.99829      6.37914     -2.37022        -0.032727     -0.013692      0.062579
      6.17850      1.70132      5.96634         0.020678      0.051055     -0.016223
      7.39907      7.61169      4.55510         0.020587      0.051084     -0.016231
      6.72764      4.15010      0.18977        -0.020686     -0.051252      0.016184
      7.94821     10.06047     -1.22147        -0.020670     -0.051017      0.016161
      2.85959      3.81010     -0.53215         0.040753      0.006586     -0.055824
      4.08017      9.72047     -1.94340         0.040822      0.006450     -0.055643
     10.04654      2.04133      6.68827        -0.040927     -0.006583      0.055793
     11.26711      7.95170      5.27703        -0.040894     -0.006727      0.055682
      1.75618      0.19680     11.16054        -0.044720      0.048160      0.008586
      2.97675      6.10717      9.74929        -0.044647      0.048382      0.008772
     11.14996      5.65463     -5.00443         0.044709     -0.048265     -0.008629
     12.37053     11.56500     -6.41567         0.044631     -0.048344     -0.008568
      4.29869      3.12304      9.15080         0.005663     -0.094144     -0.033605
      5.51926      9.03341      7.73955         0.005487     -0.094136     -0.033474
      8.60745      2.72839     -2.99469        -0.005647      0.094255      0.033557
      9.82802      8.63875     -4.40593        -0.005653      0.094140      0.033457
      0.99261      3.47341      9.16452        -0.038964     -0.020324      0.012512
      2.21318      9.38378      7.75328        -0.038865     -0.020278      0.012418
     11.91353      2.37802     -3.00841         0.038984      0.020296     -0.012378
     13.13410      8.28838     -4.41966         0.038912      0.020306     -0.012389
 -----------------------------------------------------------------------------------
    total drift:                               -0.000805     -0.000341      0.002346


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -368.90689173 eV

  energy  without entropy=     -368.90689173  energy(sigma->0) =     -368.90689173
 


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


    POTLOK:  cpu time    0.0420: real time    0.0416


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.146521    0.073801
  FORCE total and by dimension    0.676395    0.136847
  Stress total and by dimension    0.000000    0.000000

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -368.906892  see above
  kinetic energy EKIN   =         0.010717
  kin. lattice  EKIN_LAT=         0.000000  (temperature    1.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000198
  ---------------------------------------------------
  total energy   ETOTAL =      -368.895977 eV

  maximum distance moved by ions :      0.22E-03


 mean value of Nose-termostat <S>:     0.999 mean value of <T> :     0.999
 mean temperature <T/S>/<1/S>  :     0.999

    WAVPRE:  cpu time    0.0300: real time    0.0302
 FEWALD executed in parallel
    FEWALD:  cpu time    0.0030: real time    0.0024

 real space projection operators:
  total allocation   :       9070.16 KBytes
  max/ min on nodes  :       2267.84       2267.26

    ORTHCH:  cpu time    0.0500: real time    0.0495
     LOOP+:  cpu time    6.7420: real time    6.8651


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


    POTLOK:  cpu time    0.0340: real time    0.0335
    SETDIJ:  cpu time    0.0050: real time    0.0048
     EDDAV:  cpu time    0.4999: real time    0.5002
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0250: real time    0.0254
    MIXING:  cpu time    0.0020: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.5669: real time    0.5680

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.4762034E-03  (-0.1746872E-02)
 number of electron     352.0000031 magnetization 
 augmentation part      -42.0665719 magnetization 

 Broyden mixing:
  rms(total) = 0.32262E-02    rms(broyden)= 0.32207E-02
  rms(prec ) = 0.40394E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11226.31973319
  -Hartree energ DENC   =     -3496.10878947
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.57905977
  PAW double counting   =      5825.50859612    -5440.57870669
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1248.87349112
  atomic energy  EATOM  =     14440.52152418
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -368.90731767 eV

  energy without entropy =     -368.90731767  energy(sigma->0) =     -368.90731767


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




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


    POTLOK:  cpu time    0.0320: real time    0.0332
    SETDIJ:  cpu time    0.0060: real time    0.0048
    EDDIAG:  cpu time    0.0730: real time    0.0728
  RMM-DIIS:  cpu time    0.2950: real time    0.2950
    ORTHCH:  cpu time    0.0080: real time    0.0075
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0260: real time    0.0261
    MIXING:  cpu time    0.0020: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time    0.4429: real time    0.4502

 eigenvalue-minimisations  :   435
 total energy-change (2. order) :-0.1113475E-03  (-0.1368769E-03)
 number of electron     352.0000031 magnetization 
 augmentation part      -42.0671272 magnetization 

 Broyden mixing:
  rms(total) = 0.15427E-02    rms(broyden)= 0.15417E-02
  rms(prec ) = 0.21327E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6462
  3.3090  2.4669  2.0571  1.7085  1.1521  1.1521  1.0290  1.0290  0.9122

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11226.31973319
  -Hartree energ DENC   =     -3496.09859527
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.57753192
  PAW double counting   =      5825.43390420    -5440.50357328
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1248.88271030
  atomic energy  EATOM  =     14440.52152418
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -368.90742902 eV

  energy without entropy =     -368.90742902  energy(sigma->0) =     -368.90742902


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




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


    POTLOK:  cpu time    0.0340: real time    0.0334
    SETDIJ:  cpu time    0.0040: real time    0.0048
    EDDIAG:  cpu time    0.0720: real time    0.0716
  RMM-DIIS:  cpu time    0.1920: real time    0.1913
    ORTHCH:  cpu time    0.0070: real time    0.0077
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0260: real time    0.0262
    MIXING:  cpu time    0.0020: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time    0.3389: real time    0.3477

 eigenvalue-minimisations  :   263
 total energy-change (2. order) : 0.6669386E-05  (-0.4869774E-05)
 number of electron     352.0000031 magnetization 
 augmentation part      -42.0671537 magnetization 

 Broyden mixing:
  rms(total) = 0.10700E-02    rms(broyden)= 0.10699E-02
  rms(prec ) = 0.14548E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7210
  3.3142  2.4560  2.2536  1.9465  1.7134  1.1560  1.1560  1.0266  1.0266  1.1608

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11226.31973319
  -Hartree energ DENC   =     -3496.10731266
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.57839262
  PAW double counting   =      5825.44635379    -5440.51604160
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1248.87482821
  atomic energy  EATOM  =     14440.52152418
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -368.90742235 eV

  energy without entropy =     -368.90742235  energy(sigma->0) =     -368.90742235


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




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


    POTLOK:  cpu time    0.0330: real time    0.0335
    SETDIJ:  cpu time    0.0050: real time    0.0048
    EDDIAG:  cpu time    0.0720: real time    0.0717
  RMM-DIIS:  cpu time    0.1820: real time    0.1817
    ORTHCH:  cpu time    0.0080: real time    0.0089
       DOS:  cpu time    0.0010: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.3020: real time    0.3118

 eigenvalue-minimisations  :   248
 total energy-change (2. order) : 0.3169891E-05  (-0.3637887E-05)
 number of electron     352.0000031 magnetization 
 augmentation part      -42.0671537 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11226.31973319
  -Hartree energ DENC   =     -3496.11683659
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.57920654
  PAW double counting   =      5825.46473660    -5440.53450074
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1248.86603870
  atomic energy  EATOM  =     14440.52152418
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -368.90741918 eV

  energy without entropy =     -368.90741918  energy(sigma->0) =     -368.90741918


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




 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 -27.4131       2 -27.4129       3 -27.4119       4 -27.4127       5 -27.3276
       6 -27.3283       7 -27.3256       8 -27.3277       9 -27.3426      10 -27.3415
      11 -27.3438      12 -27.3439      13 -27.4077      14 -27.4060      15 -27.4089
      16 -27.4057      17 -27.8922      18 -27.8916      19 -27.8912      20 -27.8902
      21 -27.6309      22 -27.6293      23 -27.6291      24 -27.6295      25 -27.4097
      26 -27.4092      27 -27.4113      28 -27.4082      29 -88.1508      30 -88.1533
      31 -88.1514      32 -88.1503      33 -88.3655      34 -88.3637      35 -88.3657
      36 -88.3630      37 -87.9892      38 -87.9904      39 -87.9885      40 -87.9885
      41 -88.6329      42 -88.6342      43 -88.6344      44 -88.6327      45 -88.5865
      46 -88.5869      47 -88.5857      48 -88.5854      49 -88.5193      50 -88.5175
      51 -88.5161      52 -88.5184      53 -89.7571      54 -89.7591      55 -89.7593
      56 -89.7563      57 -88.8799      58 -88.8791      59 -88.8828      60 -88.8782
      61 -88.7271      62 -88.7246      63 -88.7258      64 -88.7249      65 -88.8540
      66 -88.8566      67 -88.8541      68 -88.8545      69 -88.4328      70 -88.4312
      71 -88.4309      72 -88.4308      73 -88.3495      74 -88.3465      75 -88.3490
      76 -88.3470      77 -88.4358      78 -88.4367      79 -88.4332      80 -88.4345
      81 -88.4582      82 -88.4580      83 -88.4604      84 -88.4565
 
 
 
 E-fermi :   1.9686     XC(G=0):  -8.1275     alpha+bet : -8.9960


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.6309      2.00000
      2     -13.5837      2.00000
      3     -13.5817      2.00000
      4     -13.5653      2.00000
      5     -12.9722      2.00000
      6     -12.9703      2.00000
      7     -12.9378      2.00000
      8     -12.9364      2.00000
      9     -12.9358      2.00000
     10     -12.9158      2.00000
     11     -12.9132      2.00000
     12     -12.8756      2.00000
     13     -10.8474      2.00000
     14     -10.8391      2.00000
     15     -10.8362      2.00000
     16     -10.8070      2.00000
     17     -10.5233      2.00000
     18     -10.4849      2.00000
     19     -10.4434      2.00000
     20     -10.4411      2.00000
     21     -10.4307      2.00000
     22     -10.3967      2.00000
     23     -10.3089      2.00000
     24     -10.2833      2.00000
     25     -10.2636      2.00000
     26     -10.2374      2.00000
     27     -10.2232      2.00000
     28     -10.2222      2.00000
     29     -10.2170      2.00000
     30     -10.1767      2.00000
     31     -10.0742      2.00000
     32     -10.0697      2.00000
     33     -10.0224      2.00000
     34     -10.0121      2.00000
     35     -10.0116      2.00000
     36     -10.0083      2.00000
     37      -9.9699      2.00000
     38      -9.9614      2.00000
     39      -9.9603      2.00000
     40      -9.9451      2.00000
     41      -9.9364      2.00000
     42      -9.9327      2.00000
     43      -9.8679      2.00000
     44      -9.8403      2.00000
     45      -6.7637      2.00000
     46      -6.7488      2.00000
     47      -6.7357      2.00000
     48      -6.5515      2.00000
     49      -6.1692      2.00000
     50      -5.8014      2.00000
     51      -5.7069      2.00000
     52      -5.6928      2.00000
     53      -5.6922      2.00000
     54      -5.6779      2.00000
     55      -5.6068      2.00000
     56      -5.5219      2.00000
     57      -3.8890      2.00000
     58      -3.8382      2.00000
     59      -3.8227      2.00000
     60      -3.7029      2.00000
     61      -3.4369      2.00000
     62      -3.2634      2.00000
     63      -3.2412      2.00000
     64      -3.1919      2.00000
     65      -3.1875      2.00000
     66      -3.0865      2.00000
     67      -3.0569      2.00000
     68      -3.0039      2.00000
     69      -2.9742      2.00000
     70      -2.8769      2.00000
     71      -2.8610      2.00000
     72      -2.7741      2.00000
     73      -2.7677      2.00000
     74      -2.7592      2.00000
     75      -2.6748      2.00000
     76      -2.6726      2.00000
     77      -2.6565      2.00000
     78      -2.5834      2.00000
     79      -2.5538      2.00000
     80      -2.5157      2.00000
     81      -2.4681      2.00000
     82      -2.4303      2.00000
     83      -2.4133      2.00000
     84      -2.3761      2.00000
     85      -2.3602      2.00000
     86      -2.2999      2.00000
     87      -2.2654      2.00000
     88      -2.2122      2.00000
     89      -2.2087      2.00000
     90      -2.0774      2.00000
     91      -2.0297      2.00000
     92      -2.0278      2.00000
     93      -1.1107      2.00000
     94      -1.0405      2.00000
     95      -0.8542      2.00000
     96      -0.8239      2.00000
     97      -0.7551      2.00000
     98      -0.7227      2.00000
     99      -0.7117      2.00000
    100      -0.6470      2.00000
    101      -0.6447      2.00000
    102      -0.6409      2.00000
    103      -0.5824      2.00000
    104      -0.4731      2.00000
    105      -0.4593      2.00000
    106      -0.4328      2.00000
    107      -0.3949      2.00000
    108      -0.3503      2.00000
    109      -0.3094      2.00000
    110      -0.2956      2.00000
    111      -0.2816      2.00000
    112      -0.1613      2.00000
    113      -0.1581      2.00000
    114      -0.1541      2.00000
    115      -0.1113      2.00000
    116      -0.0620      2.00000
    117      -0.0609      2.00000
    118      -0.0329      2.00000
    119      -0.0224      2.00000
    120      -0.0122      2.00000
    121       0.0616      2.00000
    122       0.0639      2.00000
    123       0.1566      2.00000
    124       0.1991      2.00000
    125       0.2020      2.00000
    126       0.2059      2.00000
    127       0.2741      2.00000
    128       0.2901      2.00000
    129       0.2965      2.00000
    130       0.3228      2.00000
    131       0.3474      2.00000
    132       0.3938      2.00000
    133       0.3980      2.00000
    134       0.4270      2.00000
    135       0.4703      2.00000
    136       0.5000      2.00000
    137       0.5147      2.00000
    138       0.5373      2.00000
    139       0.5382      2.00000
    140       0.5855      2.00000
    141       0.5986      2.00000
    142       0.6144      2.00000
    143       0.6644      2.00000
    144       0.6763      2.00000
    145       0.7106      2.00000
    146       0.7448      2.00000
    147       0.7722      2.00000
    148       0.7918      2.00000
    149       0.8030      2.00000
    150       0.8376      2.00000
    151       0.8942      2.00000
    152       0.9063      2.00000
    153       0.9581      2.00000
    154       1.0035      2.00000
    155       1.0238      2.00000
    156       1.0370      2.00000
    157       1.0382      2.00000
    158       1.0861      2.00000
    159       1.1004      2.00000
    160       1.1008      2.00000
    161       1.1264      2.00000
    162       1.1940      2.00000
    163       1.2088      2.00000
    164       1.2330      2.00000
    165       1.2860      2.00000
    166       1.3097      2.00000
    167       1.3369      2.00000
    168       1.3518      2.00000
    169       1.3861      2.00000
    170       1.4057      2.00000
    171       1.4500      2.00000
    172       1.5484      2.00000
    173       1.5593      2.00000
    174       1.5758      2.00000
    175       1.6852      2.00000
    176       1.7121      2.00000
    177       4.2288      0.00000
    178       4.2509      0.00000
    179       4.3829      0.00000
    180       4.5782      0.00000
    181       4.6057      0.00000
    182       4.6150      0.00000
    183       4.6436      0.00000
    184       4.9135      0.00000
    185       4.9464      0.00000
    186       5.0175      0.00000
    187       5.0382      0.00000
    188       5.1955      0.00000
    189       5.2197      0.00000
    190       5.2203      0.00000
    191       5.3501      0.00000
    192       5.3588      0.00000
    193       5.3594      0.00000
    194       5.6051      0.00000
    195       5.6111      0.00000
    196       5.6360      0.00000
    197       5.6974      0.00000
    198       5.8124      0.00000
    199       5.8336      0.00000
    200       5.8507      0.00000
    201       5.9570      0.00000
    202       5.9582      0.00000
    203       5.9747      0.00000
    204       5.9981      0.00000
    205       6.0095      0.00000
    206       6.1394      0.00000
    207       6.1484      0.00000
    208       6.2085      0.00000
    209       6.2488      0.00000
    210       6.2737      0.00000
    211       6.4377      0.00000
    212       6.4431      0.00000
    213       6.4963      0.00000
    214       6.5322      0.00000
    215       6.5646      0.00000
    216       6.6412      0.00000
    217       6.6448      0.00000
    218       6.8180      0.00000
    219       6.8399      0.00000
    220       6.8946      0.00000
    221       6.9549      0.00000
    222       6.9790      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  -0.062  -0.028  -0.000  -0.030
 -0.062   0.007   0.004  -0.000   0.004
 -0.028   0.004   0.047   0.000  -0.003
 -0.000  -0.000   0.000   0.057  -0.015
 -0.030   0.004  -0.003  -0.015   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   0.231
  7        0.082   0.149   0.000   0.232
  8        0.082   0.149   0.000   0.231
  9        0.077   0.136   0.000   0.213
 10        0.077   0.136   0.000   0.213
 11        0.077   0.136   0.000   0.213
 12        0.077   0.136   0.000   0.213
 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        0.980   1.382   0.000   2.362
 30        0.980   1.381   0.000   2.362
 31        0.980   1.382   0.000   2.362
 32        0.980   1.382   0.000   2.362
 33        0.980   1.379   0.000   2.359
 34        0.980   1.380   0.000   2.359
 35        0.980   1.380   0.000   2.359
 36        0.980   1.380   0.000   2.359
 37        0.972   1.378   0.000   2.350
 38        0.972   1.377   0.000   2.349
 39        0.972   1.378   0.000   2.350
 40        0.972   1.378   0.000   2.350
 41        1.343   2.423   0.000   3.767
 42        1.343   2.423   0.000   3.766
 43        1.343   2.423   0.000   3.767
 44        1.343   2.423   0.000   3.767
 45        1.337   2.449   0.000   3.786
 46        1.337   2.449   0.000   3.786
 47        1.337   2.449   0.000   3.786
 48        1.337   2.449   0.000   3.786
 49        1.349   2.428   0.000   3.777
 50        1.349   2.428   0.000   3.777
 51        1.349   2.428   0.000   3.777
 52        1.349   2.428   0.000   3.777
 53        1.366   2.350   0.000   3.716
 54        1.366   2.351   0.000   3.716
 55        1.366   2.351   0.000   3.716
 56        1.366   2.351   0.000   3.716
 57        1.340   2.427   0.000   3.768
 58        1.340   2.427   0.000   3.768
 59        1.340   2.428   0.000   3.768
 60        1.340   2.427   0.000   3.768
 61        1.339   2.435   0.000   3.774
 62        1.339   2.435   0.000   3.774
 63        1.339   2.435   0.000   3.774
 64        1.339   2.435   0.000   3.774
 65        1.339   2.438   0.000   3.777
 66        1.339   2.438   0.000   3.777
 67        1.339   2.438   0.000   3.777
 68        1.339   2.438   0.000   3.777
 69        1.334   2.443   0.000   3.777
 70        1.334   2.443   0.000   3.776
 71        1.334   2.443   0.000   3.777
 72        1.334   2.443   0.000   3.776
 73        1.337   2.453   0.000   3.789
 74        1.337   2.453   0.000   3.789
 75        1.337   2.453   0.000   3.790
 76        1.337   2.453   0.000   3.789
 77        1.343   2.434   0.000   3.777
 78        1.343   2.433   0.000   3.776
 79        1.343   2.433   0.000   3.777
 80        1.343   2.433   0.000   3.777
 81        1.339   2.431   0.000   3.769
 82        1.339   2.430   0.000   3.769
 83        1.339   2.431   0.000   3.770
 84        1.339   2.430   0.000   3.769
------------------------------------------------
tot       72.900 127.085   0.000 199.984
 
    CHARGE:  cpu time    0.0250: real time    0.0242
    FORLOC:  cpu time    0.0210: real time    0.0211
    FORNL :  cpu time    0.1610: real time    0.1604
    FORCOR:  cpu time    0.0550: real time    0.0547
    FORHAR:  cpu time    0.0280: real time    0.0279
    MIXING:  cpu time    0.0020: real time    0.0018
    OFIELD:  cpu time    0.0000: real time    0.0001

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      280.00
  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 0.984E+00   0.519E+01 0.429E+01 -.968E+00   0.397E+00 0.371E+00 0.801E-02   -.102E-03 -.122E-04 -.642E-04
   -.558E+01 -.467E+01 0.980E+00   0.517E+01 0.429E+01 -.966E+00   0.392E+00 0.374E+00 0.968E-02   -.692E-04 0.251E-04 -.636E-04
   0.559E+01 0.468E+01 -.984E+00   -.517E+01 -.430E+01 0.968E+00   -.392E+00 -.376E+00 -.802E-02   -.134E-04 0.709E-04 0.275E-04
   0.561E+01 0.468E+01 -.992E+00   -.519E+01 -.430E+01 0.977E+00   -.396E+00 -.375E+00 -.745E-02   0.486E-04 0.273E-04 -.328E-04
   -.477E+01 0.140E+01 0.819E+00   0.455E+01 -.153E+01 -.106E+01   0.223E+00 0.133E+00 0.277E+00   -.119E-03 -.824E-04 0.113E-04
   -.478E+01 0.142E+01 0.823E+00   0.456E+01 -.154E+01 -.106E+01   0.226E+00 0.128E+00 0.275E+00   0.425E-05 0.922E-04 -.523E-04
   0.478E+01 -.140E+01 -.814E+00   -.456E+01 0.152E+01 0.106E+01   -.227E+00 -.132E+00 -.275E+00   0.260E-04 -.425E-04 0.644E-04
   0.476E+01 -.142E+01 -.825E+00   -.454E+01 0.154E+01 0.107E+01   -.224E+00 -.129E+00 -.274E+00   -.189E-03 -.139E-04 0.103E-04
   -.381E+01 -.351E+01 -.447E+01   0.377E+01 0.336E+01 0.453E+01   0.306E-01 0.144E+00 -.105E-01   0.105E-03 -.141E-03 -.416E-04
   -.382E+01 -.354E+01 -.448E+01   0.378E+01 0.339E+01 0.454E+01   0.311E-01 0.151E+00 -.643E-02   -.137E-04 -.240E-04 0.321E-04
   0.380E+01 0.349E+01 0.447E+01   -.377E+01 -.335E+01 -.453E+01   -.277E-01 -.141E+00 0.106E-01   0.989E-06 -.645E-04 0.123E-05
   0.382E+01 0.351E+01 0.447E+01   -.379E+01 -.337E+01 -.453E+01   -.325E-01 -.147E+00 0.919E-02   0.888E-04 0.730E-04 0.110E-05
   0.536E+01 -.132E+00 -.518E+00   -.498E+01 0.216E+00 0.465E+00   -.390E+00 -.601E-01 0.109E+00   0.962E-04 -.889E-04 -.280E-05
   0.536E+01 -.119E+00 -.499E+00   -.497E+01 0.203E+00 0.449E+00   -.389E+00 -.628E-01 0.104E+00   0.934E-04 -.438E-04 0.809E-05
   -.532E+01 0.930E-01 0.509E+00   0.494E+01 -.178E+00 -.455E+00   0.381E+00 0.680E-01 -.107E+00   0.116E-03 -.105E-03 -.503E-04
   -.536E+01 0.138E+00 0.509E+00   0.498E+01 -.221E+00 -.457E+00   0.390E+00 0.588E-01 -.106E+00   0.990E-04 0.165E-03 -.109E-04
   -.242E+01 0.275E+01 -.144E+01   0.259E+01 -.257E+01 0.157E+01   -.156E+00 -.213E+00 -.906E-01   0.425E-04 -.123E-03 -.121E-03
   -.245E+01 0.276E+01 -.137E+01   0.262E+01 -.258E+01 0.150E+01   -.150E+00 -.216E+00 -.102E+00   -.252E-04 0.157E-04 0.660E-04
   0.242E+01 -.277E+01 0.140E+01   -.260E+01 0.259E+01 -.153E+01   0.155E+00 0.215E+00 0.969E-01   -.145E-03 -.123E-03 0.293E-04
   0.244E+01 -.276E+01 0.139E+01   -.262E+01 0.258E+01 -.152E+01   0.148E+00 0.215E+00 0.998E-01   -.337E-04 0.171E-03 0.119E-04
   -.104E+01 -.501E+01 0.342E+01   0.531E+00 0.483E+01 -.327E+01   0.542E+00 0.242E+00 -.134E+00   -.957E-04 -.357E-04 -.705E-04
   -.104E+01 -.500E+01 0.340E+01   0.533E+00 0.483E+01 -.326E+01   0.541E+00 0.243E+00 -.131E+00   -.101E-03 0.101E-03 0.693E-04
   0.103E+01 0.500E+01 -.342E+01   -.524E+00 -.482E+01 0.327E+01   -.540E+00 -.243E+00 0.134E+00   0.316E-04 -.157E-03 -.764E-05
   0.102E+01 0.501E+01 -.344E+01   -.514E+00 -.484E+01 0.329E+01   -.535E+00 -.241E+00 0.136E+00   -.512E-05 0.117E-03 -.171E-04
   -.286E+01 -.928E+00 0.457E+01   0.291E+01 0.943E+00 -.408E+01   -.515E-01 0.414E-01 -.511E+00   0.123E-03 0.102E-04 0.690E-04
   -.282E+01 -.952E+00 0.454E+01   0.287E+01 0.965E+00 -.405E+01   -.580E-01 0.447E-01 -.505E+00   0.134E-03 0.754E-04 -.726E-04
   0.284E+01 0.946E+00 -.457E+01   -.289E+01 -.961E+00 0.407E+01   0.538E-01 -.438E-01 0.511E+00   -.392E-04 -.207E-04 0.140E-04
   0.284E+01 0.946E+00 -.457E+01   -.290E+01 -.960E+00 0.407E+01   0.528E-01 -.443E-01 0.512E+00   -.259E-04 -.167E-04 -.256E-04
   0.275E+02 -.989E+01 -.484E+01   -.300E+02 0.118E+02 0.501E+01   0.256E+01 -.197E+01 -.157E+00   -.493E-03 0.317E-03 -.562E-03
   0.276E+02 -.993E+01 -.482E+01   -.301E+02 0.118E+02 0.500E+01   0.255E+01 -.196E+01 -.146E+00   0.966E-03 0.756E-03 -.149E-03
   -.275E+02 0.991E+01 0.482E+01   0.300E+02 -.118E+02 -.500E+01   -.256E+01 0.197E+01 0.149E+00   0.653E-03 0.823E-04 0.105E-02
   -.275E+02 0.101E+02 0.477E+01   0.301E+02 -.119E+02 -.495E+01   -.256E+01 0.194E+01 0.153E+00   0.302E-03 0.154E-02 -.461E-03
   -.121E+02 -.937E+01 -.126E+02   0.132E+02 0.951E+01 0.138E+02   -.111E+01 -.209E+00 -.104E+01   0.892E-03 0.138E-02 0.906E-03
   -.122E+02 -.935E+01 -.127E+02   0.133E+02 0.950E+01 0.138E+02   -.111E+01 -.210E+00 -.103E+01   -.929E-03 0.105E-02 -.107E-03
   0.121E+02 0.949E+01 0.127E+02   -.132E+02 -.963E+01 -.139E+02   0.112E+01 0.177E+00 0.101E+01   -.155E-02 0.165E-02 0.151E-02
   0.122E+02 0.937E+01 0.126E+02   -.133E+02 -.952E+01 -.138E+02   0.111E+01 0.206E+00 0.104E+01   0.407E-03 -.866E-03 -.910E-03
   0.159E+02 0.693E+00 -.104E+02   -.158E+02 -.540E+00 0.982E+01   -.187E+00 -.172E+00 0.638E+00   -.110E-02 -.116E-02 0.432E-03
   0.159E+02 0.814E+00 -.103E+02   -.158E+02 -.654E+00 0.981E+01   -.190E+00 -.198E+00 0.630E+00   -.456E-03 0.167E-02 0.456E-03
   -.159E+02 -.731E+00 0.104E+02   0.157E+02 0.571E+00 -.983E+01   0.171E+00 0.189E+00 -.635E+00   0.247E-02 -.134E-03 -.301E-03
   -.159E+02 -.851E+00 0.104E+02   0.158E+02 0.692E+00 -.986E+01   0.189E+00 0.204E+00 -.637E+00   0.142E-03 -.232E-02 -.180E-04
   0.720E+02 0.477E+02 0.637E+02   -.732E+02 -.502E+02 -.648E+02   0.123E+01 0.255E+01 0.111E+01   0.131E-03 0.466E-03 -.924E-03
   0.719E+02 0.477E+02 0.636E+02   -.731E+02 -.502E+02 -.648E+02   0.123E+01 0.256E+01 0.112E+01   0.610E-03 -.878E-03 -.187E-02
   -.720E+02 -.478E+02 -.637E+02   0.732E+02 0.503E+02 0.649E+02   -.122E+01 -.254E+01 -.111E+01   -.169E-02 -.173E-02 0.666E-04
   -.720E+02 -.478E+02 -.637E+02   0.732E+02 0.503E+02 0.648E+02   -.123E+01 -.255E+01 -.110E+01   0.241E-03 -.806E-03 -.136E-02
   0.421E+02 0.537E+01 -.753E+02   -.428E+02 -.534E+01 0.786E+02   0.713E+00 -.802E-01 -.323E+01   0.111E-02 0.670E-04 -.137E-03
   0.420E+02 0.534E+01 -.752E+02   -.427E+02 -.531E+01 0.784E+02   0.718E+00 -.779E-01 -.324E+01   -.200E-03 0.152E-03 0.373E-02
   -.421E+02 -.536E+01 0.753E+02   0.428E+02 0.533E+01 -.786E+02   -.716E+00 0.826E-01 0.323E+01   0.111E-02 0.245E-03 0.714E-03
   -.421E+02 -.531E+01 0.753E+02   0.428E+02 0.529E+01 -.786E+02   -.712E+00 0.714E-01 0.322E+01   -.524E-03 0.239E-02 0.150E-03
   0.477E+02 -.977E+02 0.268E+02   -.486E+02 0.997E+02 -.285E+02   0.808E+00 -.194E+01 0.160E+01   0.349E-04 0.152E-02 -.165E-04
   0.478E+02 -.978E+02 0.268E+02   -.486E+02 0.998E+02 -.285E+02   0.812E+00 -.192E+01 0.161E+01   0.381E-04 -.186E-02 -.265E-03
   -.477E+02 0.977E+02 -.268E+02   0.486E+02 -.996E+02 0.284E+02   -.813E+00 0.195E+01 -.161E+01   0.585E-03 -.209E-02 0.474E-03
   -.477E+02 0.979E+02 -.268E+02   0.486E+02 -.998E+02 0.285E+02   -.812E+00 0.192E+01 -.160E+01   0.640E-03 0.288E-02 -.237E-03
   -.520E+01 0.598E+02 0.529E+02   0.525E+01 -.641E+02 -.565E+02   -.870E-01 0.431E+01 0.363E+01   -.335E-02 -.760E-03 -.123E-02
   -.513E+01 0.598E+02 0.529E+02   0.518E+01 -.641E+02 -.565E+02   -.900E-01 0.431E+01 0.362E+01   -.959E-03 0.969E-04 -.504E-03
   0.508E+01 -.598E+02 -.529E+02   -.512E+01 0.641E+02 0.565E+02   0.883E-01 -.431E+01 -.362E+01   0.173E-03 0.629E-03 0.124E-02
   0.513E+01 -.598E+02 -.530E+02   -.518E+01 0.641E+02 0.565E+02   0.899E-01 -.431E+01 -.362E+01   0.103E-02 0.233E-03 -.117E-02
   -.917E+02 0.456E+02 0.321E+02   0.939E+02 -.472E+02 -.336E+02   -.213E+01 0.166E+01 0.139E+01   0.310E-02 -.995E-04 -.458E-03
   -.917E+02 0.456E+02 0.321E+02   0.939E+02 -.473E+02 -.335E+02   -.212E+01 0.165E+01 0.138E+01   0.639E-03 0.277E-03 -.879E-03
   0.919E+02 -.457E+02 -.322E+02   -.941E+02 0.473E+02 0.336E+02   0.211E+01 -.164E+01 -.138E+01   0.389E-03 -.785E-03 -.646E-03
   0.917E+02 -.456E+02 -.321E+02   -.939E+02 0.472E+02 0.335E+02   0.213E+01 -.165E+01 -.139E+01   -.102E-02 0.998E-03 0.860E-03
   0.500E+01 0.561E+01 -.102E+03   -.472E+01 -.594E+01 0.105E+03   -.245E+00 0.345E+00 -.333E+01   0.339E-03 -.645E-04 0.154E-02
   0.493E+01 0.557E+01 -.102E+03   -.465E+01 -.589E+01 0.105E+03   -.244E+00 0.337E+00 -.334E+01   -.246E-02 0.479E-03 0.119E-02
   -.500E+01 -.549E+01 0.102E+03   0.473E+01 0.581E+01 -.105E+03   0.244E+00 -.339E+00 0.334E+01   -.107E-02 0.744E-03 -.216E-02
   -.496E+01 -.559E+01 0.102E+03   0.468E+01 0.592E+01 -.105E+03   0.245E+00 -.335E+00 0.332E+01   0.691E-03 -.110E-02 0.801E-03
   -.772E+01 -.916E+02 0.984E+01   0.704E+01 0.945E+02 -.105E+02   0.693E+00 -.287E+01 0.640E+00   -.871E-03 -.145E-02 0.499E-03
   -.765E+01 -.916E+02 0.986E+01   0.698E+01 0.945E+02 -.105E+02   0.690E+00 -.287E+01 0.646E+00   0.688E-04 0.243E-02 0.791E-03
   0.770E+01 0.916E+02 -.985E+01   -.702E+01 -.945E+02 0.105E+02   -.693E+00 0.287E+01 -.644E+00   -.281E-03 -.763E-03 -.515E-03
   0.767E+01 0.915E+02 -.978E+01   -.700E+01 -.944E+02 0.104E+02   -.692E+00 0.289E+01 -.648E+00   -.984E-03 -.594E-03 0.152E-02
   0.212E+02 0.703E+00 -.928E+02   -.218E+02 -.101E+01 0.959E+02   0.667E+00 0.312E+00 -.318E+01   -.144E-02 0.194E-04 -.109E-02
   0.212E+02 0.731E+00 -.927E+02   -.218E+02 -.104E+01 0.958E+02   0.669E+00 0.313E+00 -.319E+01   -.635E-03 0.182E-02 0.553E-03
   -.211E+02 -.714E+00 0.928E+02   0.217E+02 0.102E+01 -.959E+02   -.659E+00 -.316E+00 0.318E+01   0.813E-03 -.678E-03 0.302E-02
   -.212E+02 -.797E+00 0.927E+02   0.218E+02 0.111E+01 -.959E+02   -.668E+00 -.315E+00 0.318E+01   0.431E-03 -.245E-02 0.346E-03
   0.795E+01 -.934E+02 0.512E+01   -.733E+01 0.962E+02 -.558E+01   -.664E+00 -.283E+01 0.468E+00   -.462E-04 0.674E-03 0.183E-03
   0.793E+01 -.933E+02 0.511E+01   -.731E+01 0.962E+02 -.557E+01   -.665E+00 -.284E+01 0.474E+00   -.627E-03 0.526E-03 -.143E-02
   -.794E+01 0.935E+02 -.515E+01   0.731E+01 -.963E+02 0.561E+01   0.663E+00 0.282E+01 -.467E+00   0.705E-03 0.136E-02 -.107E-02
   -.788E+01 0.934E+02 -.511E+01   0.725E+01 -.963E+02 0.557E+01   0.666E+00 0.283E+01 -.473E+00   0.245E-02 0.215E-02 0.676E-03
   -.802E+02 0.574E+02 0.434E+02   0.817E+02 -.585E+02 -.445E+02   -.149E+01 0.106E+01 0.106E+01   -.992E-03 -.948E-03 -.146E-03
   -.801E+02 0.574E+02 0.434E+02   0.816E+02 -.585E+02 -.445E+02   -.150E+01 0.107E+01 0.107E+01   0.216E-02 -.911E-03 -.315E-02
   0.801E+02 -.573E+02 -.434E+02   -.816E+02 0.585E+02 0.445E+02   0.150E+01 -.107E+01 -.107E+01   -.331E-03 -.299E-03 0.901E-03
   0.801E+02 -.574E+02 -.434E+02   -.816E+02 0.586E+02 0.445E+02   0.150E+01 -.107E+01 -.107E+01   -.109E-02 -.504E-03 0.193E-02
   0.911E+02 0.190E+02 0.435E+02   -.932E+02 -.190E+02 -.456E+02   0.200E+01 -.587E-01 0.206E+01   0.237E-02 0.289E-03 0.504E-03
   0.910E+02 0.190E+02 0.435E+02   -.930E+02 -.190E+02 -.455E+02   0.201E+01 -.529E-01 0.206E+01   -.142E-02 0.469E-03 -.274E-03
   -.912E+02 -.191E+02 -.436E+02   0.932E+02 0.190E+02 0.456E+02   -.199E+01 0.596E-01 -.206E+01   -.911E-03 -.145E-02 -.134E-02
   -.911E+02 -.191E+02 -.435E+02   0.931E+02 0.190E+02 0.455E+02   -.200E+01 0.529E-01 -.207E+01   -.490E-03 -.722E-03 0.923E-03
 -----------------------------------------------------------------------------------------------
   0.286E-02 0.101E-01 -.132E-01   -.426E-13 -.192E-12 -.163E-12   -.358E-02 -.120E-01 0.131E-01   -.206E-03 0.380E-02 0.335E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92865      5.45623      8.32268        -0.020613     -0.008087      0.024057
      6.15017     11.36535      6.91198        -0.023045     -0.006925      0.023707
      7.97672      0.39705     -2.16684         0.023312      0.006423     -0.023968
      9.19815      6.30687     -3.57823         0.020498      0.006856     -0.022570
      5.09012      2.80441     -1.22265         0.004875      0.004658      0.033691
      6.31115      8.71615     -2.63405         0.004962      0.001188      0.034065
      7.81691      3.04689      7.37825        -0.005121     -0.005934     -0.032995
      9.03602      8.95617      5.96736        -0.003577     -0.001596     -0.032490
     10.28900      2.83652     -1.12334        -0.002024     -0.001669      0.053107
     11.50972      8.74501     -2.53431        -0.000234      0.002121      0.053545
      2.61628      3.01419      7.27946         0.002443      0.004368     -0.051332
      3.83800      8.92558      5.86764        -0.000520      0.001164     -0.052890
      0.51902      0.94828      9.13123        -0.007141      0.023331      0.055369
      1.73965      6.85903      7.72056        -0.006838      0.021600      0.053375
     12.38861      4.90188     -2.97628         0.002228     -0.017103     -0.053266
     13.60769     10.81433     -4.38635         0.007216     -0.024935     -0.054153
      8.37821      1.72415      4.74872         0.022150     -0.033462      0.035083
      9.59858      7.63374      3.34040         0.026276     -0.034090      0.028611
      4.52695      4.12603      1.40535        -0.022363      0.035331     -0.031281
      5.74981     10.03571     -0.00525        -0.026541      0.033097     -0.030242
      4.36250      1.65543      4.26781         0.034569      0.068301      0.016415
      5.58362      7.56697      2.85630         0.032521      0.067152      0.015686
      8.54270      4.19462      1.88812        -0.031729     -0.067131     -0.015989
      9.76257     10.10679      0.47620        -0.030250     -0.068089     -0.013479
     10.96922      4.16001      5.70197         0.000263      0.056025     -0.017934
     12.19177     10.07002      4.29019        -0.002701      0.057670     -0.013662
      1.93588      1.69274      0.45359         0.000273     -0.058075      0.016901
      3.15631      7.60312     -0.95817         0.000343     -0.057612      0.018143
      3.61735      5.60584      4.48076         0.016810     -0.074931      0.018851
      4.83762     11.51626      3.06949         0.009837     -0.074087      0.026205
      9.28906      0.24552      1.67563        -0.014927      0.073597     -0.028363
     10.50976      6.15619      0.26409        -0.016953      0.060519     -0.020634
      7.28435      5.64742      5.11221        -0.010332     -0.064739      0.129760
      8.50459     11.55712      3.70050        -0.003787     -0.055885      0.140287
      5.62174      0.20530      1.04462         0.015163      0.037219     -0.148913
      6.84265      6.11449     -0.36709         0.006091      0.060109     -0.132097
      2.73447      4.08950     10.08703        -0.082712     -0.019828      0.088432
      3.95514     10.00025      8.67575        -0.087348     -0.036129      0.094731
     10.17255      1.76166     -3.93070         0.062901      0.028509     -0.094612
     11.39215      7.67159     -5.34216         0.086548      0.042879     -0.093014
      2.76619      4.26573      3.19968         0.025693      0.061088      0.006942
      3.98702     10.17542      1.78832         0.026858      0.068801      0.011160
     10.13927      1.58582      2.95660        -0.022559     -0.060894     -0.004559
     11.36061      7.49621      1.54462        -0.023726     -0.061827     -0.002562
      3.18415      5.32495      6.43675         0.018058     -0.050109      0.001388
      4.40399     11.23547      5.02620         0.021919     -0.049471     -0.009444
      9.72293      0.52660     -0.28030        -0.021048      0.052259     -0.001045
     10.94293      6.43765     -1.69184        -0.016410      0.045559     -0.003177
      2.21573      1.60812      5.32040        -0.012190      0.028941     -0.022327
      3.43628      7.51768      3.90835        -0.010908      0.038253     -0.021545
     10.69028      4.24319      0.83591         0.010157     -0.024302      0.018582
     11.91090     10.15433     -0.57545         0.009966     -0.039702      0.024701
      5.61292      4.80783      4.02950        -0.039775     -0.032927      0.041391
      6.83315     10.71858      2.61866        -0.042538     -0.040032      0.034870
      7.29310      1.04353      2.12624         0.044907      0.038761     -0.035299
      8.51396      6.95344      0.71473         0.041641      0.039313     -0.034003
      8.73659      4.45715      4.29905         0.051718      0.016972     -0.024885
      9.95669     10.36657      2.88795         0.049387      0.015830     -0.026836
      4.17021      1.39487      1.85649        -0.062647     -0.005695      0.031960
      5.39069      7.30515      0.44579        -0.051147     -0.014671      0.024679
      7.12878      5.38223      7.11526         0.031838      0.018437     -0.068948
      8.34855     11.29306      5.70390         0.033514      0.014309     -0.070681
      5.77750      0.46858     -0.95929        -0.032316     -0.015692      0.075677
      6.99843      6.37870     -2.36996        -0.032144     -0.014237      0.063704
      6.17871      1.70107      5.96650         0.016878      0.050331     -0.020449
      7.39895      7.61208      4.55521         0.017881      0.048507     -0.017146
      6.72723      4.14996      0.18982        -0.017225     -0.051555      0.019290
      7.94785     10.06047     -1.22112        -0.016402     -0.041109      0.016250
      2.85906      3.81049     -0.53245         0.043725      0.007872     -0.047422
      4.08008      9.72077     -1.94329         0.044427      0.008830     -0.056586
     10.04632      2.04144      6.68880        -0.041158     -0.007392      0.049056
     11.26735      7.95135      5.27703        -0.043840     -0.008521      0.053452
      1.75625      0.19680     11.16067        -0.042130      0.046523      0.007696
      2.97679      6.10740      9.74859        -0.042957      0.040990      0.012665
     11.15004      5.65486     -5.00455         0.041221     -0.055013     -0.008395
     12.37097     11.56508     -6.41504         0.043269     -0.046673     -0.011856
      4.29870      3.12299      9.15080         0.004733     -0.094656     -0.031482
      5.51933      9.03288      7.73889        -0.000212     -0.090197     -0.027722
      8.60719      2.72823     -2.99451         0.003066      0.091743      0.029616
      9.82793      8.63880     -4.40547        -0.002204      0.090625      0.028634
      0.99296      3.47360      9.16456        -0.040459     -0.019561      0.010311
      2.21287      9.38373      7.75337        -0.030046     -0.016583      0.012718
     11.91329      2.37811     -3.00856         0.046727      0.020966     -0.006716
     13.13376      8.28856     -4.41931         0.035005      0.015926     -0.014551
 -----------------------------------------------------------------------------------
    total drift:                               -0.000925      0.001828      0.003249


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -368.90741918 eV

  energy  without entropy=     -368.90741918  energy(sigma->0) =     -368.90741918
 
 d Force = 0.5223061E-03[ 0.395E-03, 0.649E-03]  d Energy = 0.5274541E-03-0.515E-05
 d Force = 0.1713181E+00[ 0.170E+00, 0.172E+00]  d Ewald  = 0.1713175E+00 0.520E-06


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


    POTLOK:  cpu time    0.0410: real time    0.0417


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.154241    0.072915
  FORCE total and by dimension    0.668279    0.148913
  Stress total and by dimension    0.000000    0.000000

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -368.907419  see above
  kinetic energy EKIN   =         0.011271
  kin. lattice  EKIN_LAT=         0.000000  (temperature    1.05 K)
  nose potential ES     =        -0.003194
  nose kinetic   EPS    =         0.003160
  ---------------------------------------------------
  total energy   ETOTAL =      -368.896181 eV

  maximum distance moved by ions :      0.24E-03


 mean value of Nose-termostat <S>:     0.995 mean value of <T> :     1.051
 mean temperature <T/S>/<1/S>  :     1.051

    WAVPRE:  cpu time    0.0580: real time    0.0583
 FEWALD executed in parallel
    FEWALD:  cpu time    0.0030: real time    0.0024

 real space projection operators:
  total allocation   :       9069.87 KBytes
  max/ min on nodes  :       2267.94       2267.08

    ORTHCH:  cpu time    0.0490: real time    0.0497
 Prediction of Wavefunctions ALPHA= 1.022 BETA= 0.000
     LOOP+:  cpu time    2.1307: real time    2.1857


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


    POTLOK:  cpu time    0.0340: real time    0.0335
    SETDIJ:  cpu time    0.0050: real time    0.0048
     EDDAV:  cpu time    0.4029: real time    0.4028
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0250: real time    0.0255
    MIXING:  cpu time    0.0020: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.4699: real time    0.4709

 eigenvalue-minimisations  :   354
 total energy-change (2. order) :-0.1130013E-02  (-0.4711871E-04)
 number of electron     352.0000032 magnetization 
 augmentation part      -42.0670958 magnetization 

 Broyden mixing:
  rms(total) = 0.11447E-02    rms(broyden)= 0.11431E-02
  rms(prec ) = 0.15480E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11226.56599618
  -Hartree energ DENC   =     -3495.93446192
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.57488967
  PAW double counting   =      5825.41425211    -5440.48357212
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1248.79941083
  atomic energy  EATOM  =     14440.52152418
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -368.90855236 eV

  energy without entropy =     -368.90855236  energy(sigma->0) =     -368.90855236


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




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


    POTLOK:  cpu time    0.0320: real time    0.0332
    SETDIJ:  cpu time    0.0050: real time    0.0048
    EDDIAG:  cpu time    0.0730: real time    0.0728
  RMM-DIIS:  cpu time    0.1940: real time    0.1938
    ORTHCH:  cpu time    0.0080: real time    0.0083
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0250: real time    0.0259
    MIXING:  cpu time    0.0030: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    0.3429: real time    0.3508

 eigenvalue-minimisations  :   267
 total energy-change (2. order) :-0.3231303E-04  (-0.3762952E-04)
 number of electron     352.0000032 magnetization 
 augmentation part      -42.0669777 magnetization 

 Broyden mixing:
  rms(total) = 0.65658E-03    rms(broyden)= 0.65590E-03
  rms(prec ) = 0.90594E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5641
  3.3192  2.4647  2.1452  1.7894  1.7214  1.1427  1.1427  1.0123  1.0123  1.1454
  1.1454  0.7285

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11226.56599618
  -Hartree energ DENC   =     -3495.93591382
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.57453127
  PAW double counting   =      5825.41030922    -5440.47945785
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1248.79780422
  atomic energy  EATOM  =     14440.52152418
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -368.90858468 eV

  energy without entropy =     -368.90858468  energy(sigma->0) =     -368.90858468


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




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


    POTLOK:  cpu time    0.0330: real time    0.0336
    SETDIJ:  cpu time    0.0050: real time    0.0048
    EDDIAG:  cpu time    0.0730: real time    0.0722
  RMM-DIIS:  cpu time    0.1930: real time    0.1934
    ORTHCH:  cpu time    0.0170: real time    0.0161
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0400: real time    0.0397
    MIXING:  cpu time    0.0030: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    0.3649: real time    0.3740

 eigenvalue-minimisations  :   262
 total energy-change (2. order) :-0.3557889E-05  (-0.5058125E-05)
 number of electron     352.0000032 magnetization 
 augmentation part      -42.0670318 magnetization 

 Broyden mixing:
  rms(total) = 0.57263E-03    rms(broyden)= 0.57228E-03
  rms(prec ) = 0.80722E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5782
  3.3386  2.4649  2.1534  1.7630  1.2039  1.2039  1.6122  1.3912  1.1266  1.1266
  1.0049  1.0049  1.1221

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11226.56599618
  -Hartree energ DENC   =     -3495.92194370
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.57407246
  PAW double counting   =      5825.38937110    -5440.45820692
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1248.81163190
  atomic energy  EATOM  =     14440.52152418
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -368.90858824 eV

  energy without entropy =     -368.90858824  energy(sigma->0) =     -368.90858824


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




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


    POTLOK:  cpu time    0.0330: real time    0.0334
    SETDIJ:  cpu time    0.0060: real time    0.0049
    EDDIAG:  cpu time    0.0710: real time    0.0716
  RMM-DIIS:  cpu time    0.1530: real time    0.1520
    ORTHCH:  cpu time    0.0070: real time    0.0083
       DOS:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2720: real time    0.2804

 eigenvalue-minimisations  :    93
 total energy-change (2. order) : 0.1894725E-05  (-0.1004341E-06)
 number of electron     352.0000032 magnetization 
 augmentation part      -42.0670318 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11226.56599618
  -Hartree energ DENC   =     -3495.90351832
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.57362700
  PAW double counting   =      5825.37969567    -5440.44832972
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1248.82981169
  atomic energy  EATOM  =     14440.52152418
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -368.90858634 eV

  energy without entropy =     -368.90858634  energy(sigma->0) =     -368.90858634


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




 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 -27.4128       2 -27.4128       3 -27.4106       4 -27.4120       5 -27.3283
       6 -27.3298       7 -27.3242       8 -27.3282       9 -27.3408      10 -27.3387
      11 -27.3436      12 -27.3437      13 -27.4085      14 -27.4049      15 -27.4106
      16 -27.4043      17 -27.8933      18 -27.8921      19 -27.8912      20 -27.8893
      21 -27.6327      22 -27.6292      23 -27.6288      24 -27.6296      25 -27.4105
      26 -27.4095      27 -27.4139      28 -27.4075      29 -88.1507      30 -88.1544
      31 -88.1519      32 -88.1493      33 -88.3659      34 -88.3631      35 -88.3671
      36 -88.3618      37 -87.9888      38 -87.9904      39 -87.9876      40 -87.9873
      41 -88.6333      42 -88.6351      43 -88.6362      44 -88.6322      45 -88.5874
      46 -88.5887      47 -88.5863      48 -88.5856      49 -88.5207      50 -88.5172
      51 -88.5140      52 -88.5183      53 -89.7560      54 -89.7606      55 -89.7610
      56 -89.7545      57 -88.8798      58 -88.8778      59 -88.8859      60 -88.8763
      61 -88.7291      62 -88.7246      63 -88.7267      64 -88.7246      65 -88.8533
      66 -88.8590      67 -88.8538      68 -88.8550      69 -88.4355      70 -88.4321
      71 -88.4314      72 -88.4310      73 -88.3505      74 -88.3453      75 -88.3500
      76 -88.3457      77 -88.4342      78 -88.4363      79 -88.4297      80 -88.4320
      81 -88.4573      82 -88.4572      83 -88.4621      84 -88.4536
 
 
 
 E-fermi :   1.9678     XC(G=0):  -8.1276     alpha+bet : -8.9960


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.6306      2.00000
      2     -13.5838      2.00000
      3     -13.5810      2.00000
      4     -13.5647      2.00000
      5     -12.9714      2.00000
      6     -12.9698      2.00000
      7     -12.9381      2.00000
      8     -12.9355      2.00000
      9     -12.9347      2.00000
     10     -12.9163      2.00000
     11     -12.9121      2.00000
     12     -12.8753      2.00000
     13     -10.8476      2.00000
     14     -10.8399      2.00000
     15     -10.8355      2.00000
     16     -10.8070      2.00000
     17     -10.5234      2.00000
     18     -10.4847      2.00000
     19     -10.4443      2.00000
     20     -10.4401      2.00000
     21     -10.4300      2.00000
     22     -10.3970      2.00000
     23     -10.3093      2.00000
     24     -10.2841      2.00000
     25     -10.2635      2.00000
     26     -10.2382      2.00000
     27     -10.2242      2.00000
     28     -10.2228      2.00000
     29     -10.2170      2.00000
     30     -10.1774      2.00000
     31     -10.0740      2.00000
     32     -10.0695      2.00000
     33     -10.0242      2.00000
     34     -10.0138      2.00000
     35     -10.0125      2.00000
     36     -10.0081      2.00000
     37      -9.9700      2.00000
     38      -9.9616      2.00000
     39      -9.9573      2.00000
     40      -9.9425      2.00000
     41      -9.9335      2.00000
     42      -9.9296      2.00000
     43      -9.8676      2.00000
     44      -9.8404      2.00000
     45      -6.7640      2.00000
     46      -6.7489      2.00000
     47      -6.7357      2.00000
     48      -6.5517      2.00000
     49      -6.1694      2.00000
     50      -5.8014      2.00000
     51      -5.7069      2.00000
     52      -5.6932      2.00000
     53      -5.6924      2.00000
     54      -5.6777      2.00000
     55      -5.6065      2.00000
     56      -5.5219      2.00000
     57      -3.8891      2.00000
     58      -3.8383      2.00000
     59      -3.8227      2.00000
     60      -3.7030      2.00000
     61      -3.4370      2.00000
     62      -3.2636      2.00000
     63      -3.2410      2.00000
     64      -3.1916      2.00000
     65      -3.1874      2.00000
     66      -3.0862      2.00000
     67      -3.0568      2.00000
     68      -3.0038      2.00000
     69      -2.9742      2.00000
     70      -2.8772      2.00000
     71      -2.8609      2.00000
     72      -2.7735      2.00000
     73      -2.7671      2.00000
     74      -2.7593      2.00000
     75      -2.6747      2.00000
     76      -2.6728      2.00000
     77      -2.6558      2.00000
     78      -2.5829      2.00000
     79      -2.5537      2.00000
     80      -2.5155      2.00000
     81      -2.4677      2.00000
     82      -2.4299      2.00000
     83      -2.4130      2.00000
     84      -2.3757      2.00000
     85      -2.3601      2.00000
     86      -2.3000      2.00000
     87      -2.2646      2.00000
     88      -2.2118      2.00000
     89      -2.2088      2.00000
     90      -2.0778      2.00000
     91      -2.0308      2.00000
     92      -2.0274      2.00000
     93      -1.1107      2.00000
     94      -1.0406      2.00000
     95      -0.8543      2.00000
     96      -0.8241      2.00000
     97      -0.7549      2.00000
     98      -0.7226      2.00000
     99      -0.7115      2.00000
    100      -0.6470      2.00000
    101      -0.6447      2.00000
    102      -0.6410      2.00000
    103      -0.5824      2.00000
    104      -0.4730      2.00000
    105      -0.4595      2.00000
    106      -0.4322      2.00000
    107      -0.3944      2.00000
    108      -0.3503      2.00000
    109      -0.3093      2.00000
    110      -0.2957      2.00000
    111      -0.2810      2.00000
    112      -0.1615      2.00000
    113      -0.1577      2.00000
    114      -0.1539      2.00000
    115      -0.1114      2.00000
    116      -0.0622      2.00000
    117      -0.0607      2.00000
    118      -0.0325      2.00000
    119      -0.0221      2.00000
    120      -0.0123      2.00000
    121       0.0614      2.00000
    122       0.0633      2.00000
    123       0.1568      2.00000
    124       0.1996      2.00000
    125       0.2021      2.00000
    126       0.2057      2.00000
    127       0.2739      2.00000
    128       0.2901      2.00000
    129       0.2963      2.00000
    130       0.3226      2.00000
    131       0.3472      2.00000
    132       0.3935      2.00000
    133       0.3984      2.00000
    134       0.4267      2.00000
    135       0.4705      2.00000
    136       0.4997      2.00000
    137       0.5146      2.00000
    138       0.5375      2.00000
    139       0.5389      2.00000
    140       0.5854      2.00000
    141       0.5991      2.00000
    142       0.6147      2.00000
    143       0.6645      2.00000
    144       0.6761      2.00000
    145       0.7101      2.00000
    146       0.7454      2.00000
    147       0.7720      2.00000
    148       0.7914      2.00000
    149       0.8034      2.00000
    150       0.8370      2.00000
    151       0.8937      2.00000
    152       0.9062      2.00000
    153       0.9579      2.00000
    154       1.0042      2.00000
    155       1.0240      2.00000
    156       1.0367      2.00000
    157       1.0385      2.00000
    158       1.0863      2.00000
    159       1.1001      2.00000
    160       1.1011      2.00000
    161       1.1263      2.00000
    162       1.1939      2.00000
    163       1.2093      2.00000
    164       1.2332      2.00000
    165       1.2859      2.00000
    166       1.3097      2.00000
    167       1.3377      2.00000
    168       1.3515      2.00000
    169       1.3859      2.00000
    170       1.4062      2.00000
    171       1.4499      2.00000
    172       1.5483      2.00000
    173       1.5598      2.00000
    174       1.5758      2.00000
    175       1.6857      2.00000
    176       1.7122      2.00000
    177       4.2278      0.00000
    178       4.2511      0.00000
    179       4.3831      0.00000
    180       4.5786      0.00000
    181       4.6044      0.00000
    182       4.6150      0.00000
    183       4.6437      0.00000
    184       4.9128      0.00000
    185       4.9464      0.00000
    186       5.0175      0.00000
    187       5.0385      0.00000
    188       5.1949      0.00000
    189       5.2191      0.00000
    190       5.2204      0.00000
    191       5.3497      0.00000
    192       5.3588      0.00000
    193       5.3601      0.00000
    194       5.6051      0.00000
    195       5.6106      0.00000
    196       5.6362      0.00000
    197       5.6967      0.00000
    198       5.8123      0.00000
    199       5.8328      0.00000
    200       5.8501      0.00000
    201       5.9556      0.00000
    202       5.9583      0.00000
    203       5.9748      0.00000
    204       5.9982      0.00000
    205       6.0094      0.00000
    206       6.1379      0.00000
    207       6.1481      0.00000
    208       6.2080      0.00000
    209       6.2483      0.00000
    210       6.2738      0.00000
    211       6.4371      0.00000
    212       6.4437      0.00000
    213       6.4946      0.00000
    214       6.5313      0.00000
    215       6.5638      0.00000
    216       6.6421      0.00000
    217       6.6454      0.00000
    218       6.8126      0.00000
    219       6.8386      0.00000
    220       6.8667      0.00000
    221       6.9396      0.00000
    222       6.9778      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  -0.062  -0.028  -0.001  -0.031
 -0.062   0.007   0.004   0.000   0.004
 -0.028   0.004   0.047   0.000  -0.003
 -0.001   0.000   0.000   0.057  -0.015
 -0.031   0.004  -0.003  -0.015   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   0.231
  7        0.082   0.149   0.000   0.232
  8        0.082   0.149   0.000   0.231
  9        0.077   0.136   0.000   0.213
 10        0.077   0.136   0.000   0.213
 11        0.077   0.136   0.000   0.213
 12        0.077   0.136   0.000   0.213
 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   0.134   0.000   0.214
 22        0.079   0.135   0.000   0.214
 23        0.079   0.134   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        0.980   1.382   0.000   2.362
 30        0.980   1.381   0.000   2.361
 31        0.980   1.382   0.000   2.362
 32        0.980   1.382   0.000   2.362
 33        0.980   1.379   0.000   2.359
 34        0.980   1.379   0.000   2.359
 35        0.980   1.380   0.000   2.359
 36        0.980   1.380   0.000   2.359
 37        0.972   1.378   0.000   2.350
 38        0.972   1.377   0.000   2.349
 39        0.972   1.378   0.000   2.350
 40        0.972   1.378   0.000   2.350
 41        1.343   2.424   0.000   3.767
 42        1.343   2.423   0.000   3.766
 43        1.343   2.424   0.000   3.767
 44        1.343   2.423   0.000   3.767
 45        1.337   2.449   0.000   3.786
 46        1.337   2.449   0.000   3.786
 47        1.337   2.449   0.000   3.786
 48        1.337   2.450   0.000   3.786
 49        1.349   2.428   0.000   3.777
 50        1.349   2.428   0.000   3.777
 51        1.349   2.428   0.000   3.777
 52        1.349   2.429   0.000   3.778
 53        1.366   2.350   0.000   3.716
 54        1.366   2.351   0.000   3.716
 55        1.366   2.351   0.000   3.716
 56        1.366   2.350   0.000   3.716
 57        1.340   2.427   0.000   3.767
 58        1.340   2.427   0.000   3.767
 59        1.340   2.428   0.000   3.768
 60        1.340   2.427   0.000   3.767
 61        1.339   2.435   0.000   3.774
 62        1.339   2.435   0.000   3.774
 63        1.339   2.434   0.000   3.774
 64        1.339   2.435   0.000   3.774
 65        1.339   2.438   0.000   3.777
 66        1.339   2.438   0.000   3.777
 67        1.339   2.438   0.000   3.777
 68        1.339   2.437   0.000   3.777
 69        1.334   2.443   0.000   3.777
 70        1.334   2.443   0.000   3.776
 71        1.334   2.443   0.000   3.777
 72        1.334   2.443   0.000   3.776
 73        1.337   2.453   0.000   3.789
 74        1.337   2.453   0.000   3.789
 75        1.337   2.453   0.000   3.790
 76        1.337   2.453   0.000   3.789
 77        1.343   2.433   0.000   3.777
 78        1.343   2.433   0.000   3.776
 79        1.343   2.433   0.000   3.776
 80        1.343   2.433   0.000   3.776
 81        1.339   2.431   0.000   3.769
 82        1.339   2.430   0.000   3.769
 83        1.339   2.431   0.000   3.770
 84        1.339   2.430   0.000   3.769
------------------------------------------------
tot       72.900 127.083   0.000 199.983
 
    CHARGE:  cpu time    0.0240: real time    0.0239
    FORLOC:  cpu time    0.0210: real time    0.0211
    FORNL :  cpu time    0.1600: real time    0.1589
    FORCOR:  cpu time    0.0540: real time    0.0548
    FORHAR:  cpu time    0.0280: real time    0.0279
    MIXING:  cpu time    0.0020: real time    0.0022
    OFIELD:  cpu time    0.0000: real time    0.0001

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      280.00
  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 -.466E+01 0.975E+00   0.519E+01 0.429E+01 -.958E+00   0.399E+00 0.370E+00 0.851E-02   0.655E-04 -.113E-04 -.858E-05
   -.557E+01 -.466E+01 0.967E+00   0.515E+01 0.428E+01 -.954E+00   0.388E+00 0.375E+00 0.119E-01   0.599E-04 0.206E-04 0.933E-05
   0.558E+01 0.469E+01 -.975E+00   -.516E+01 -.430E+01 0.959E+00   -.389E+00 -.379E+00 -.856E-02   -.853E-04 0.930E-05 -.307E-04
   0.562E+01 0.468E+01 -.990E+00   -.520E+01 -.430E+01 0.975E+00   -.397E+00 -.377E+00 -.756E-02   -.923E-04 0.458E-05 -.485E-04
   -.476E+01 0.139E+01 0.824E+00   0.454E+01 -.152E+01 -.107E+01   0.220E+00 0.135E+00 0.277E+00   0.117E-04 -.759E-04 0.987E-05
   -.478E+01 0.143E+01 0.833E+00   0.456E+01 -.155E+01 -.107E+01   0.224E+00 0.125E+00 0.274E+00   0.351E-04 0.398E-04 -.653E-05
   0.478E+01 -.138E+01 -.814E+00   -.456E+01 0.151E+01 0.106E+01   -.227E+00 -.134E+00 -.274E+00   -.537E-04 -.428E-04 -.428E-04
   0.474E+01 -.143E+01 -.837E+00   -.452E+01 0.155E+01 0.108E+01   -.220E+00 -.128E+00 -.272E+00   -.737E-04 0.385E-04 -.182E-04
   -.381E+01 -.352E+01 -.446E+01   0.378E+01 0.337E+01 0.452E+01   0.326E-01 0.144E+00 -.126E-01   -.384E-04 -.361E-04 -.755E-04
   -.383E+01 -.358E+01 -.449E+01   0.380E+01 0.342E+01 0.455E+01   0.335E-01 0.158E+00 -.465E-02   -.516E-04 0.697E-04 -.482E-04
   0.380E+01 0.348E+01 0.446E+01   -.377E+01 -.333E+01 -.452E+01   -.269E-01 -.139E+00 0.127E-01   0.802E-04 -.760E-04 0.599E-04
   0.384E+01 0.352E+01 0.446E+01   -.380E+01 -.337E+01 -.453E+01   -.361E-01 -.149E+00 0.999E-02   0.691E-04 -.138E-05 0.496E-04
   0.538E+01 -.150E+00 -.515E+00   -.499E+01 0.233E+00 0.462E+00   -.393E+00 -.571E-01 0.109E+00   0.415E-04 -.662E-04 -.340E-04
   0.537E+01 -.123E+00 -.478E+00   -.499E+01 0.208E+00 0.430E+00   -.391E+00 -.622E-01 0.999E-01   0.567E-04 -.447E-04 -.522E-04
   -.530E+01 0.723E-01 0.496E+00   0.492E+01 -.158E+00 -.443E+00   0.377E+00 0.724E-01 -.105E+00   0.399E-05 0.854E-05 0.308E-04
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   -.910E+02 -.191E+02 -.435E+02   0.931E+02 0.191E+02 0.455E+02   -.201E+01 0.478E-01 -.207E+01   -.153E-02 -.709E-03 0.639E-03
 -----------------------------------------------------------------------------------------------
   0.894E-02 0.208E-01 -.241E-01   0.142E-13 -.110E-12 -.213E-13   -.113E-01 -.223E-01 0.227E-01   0.420E-03 0.835E-03 0.204E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92856      5.45681      8.32225        -0.020215     -0.008891      0.025129
      6.15104     11.36467      6.91209        -0.025001     -0.006715      0.024494
      7.97605      0.39833     -2.16667         0.025439      0.005666     -0.025050
      9.19833      6.30760     -3.57820         0.020063      0.006509     -0.022317
      5.09061      2.80392     -1.22271         0.004394      0.005926      0.032304
      6.31212      8.71702     -2.63428         0.004540     -0.000795      0.032979
      7.81730      3.04724      7.37781        -0.004756     -0.008296     -0.030962
      9.03496      8.95546      5.96727        -0.001881      0.000038     -0.029988
     10.28823      2.83624     -1.12307        -0.002255     -0.000683      0.052434
     11.50911      8.74287     -2.53376         0.001251      0.006596      0.053147
      2.61619      3.01376      7.27919         0.003086      0.005993     -0.048950
      3.83904      8.92617      5.86679        -0.002581     -0.000131     -0.051892
      0.51957      0.94779      9.13106        -0.008607      0.025428      0.055783
      1.74025      6.85892      7.72094        -0.008109      0.022186      0.051899
     12.38953      4.90114     -2.97725        -0.000803     -0.013433     -0.051669
     13.60714     10.81562     -4.38616         0.008891     -0.028711     -0.053381
      8.37864      1.72320      4.74697         0.019103     -0.032993      0.039094
      9.59885      7.63201      3.34154         0.027086     -0.034195      0.026673
      4.52552      4.12575      1.40508        -0.019463      0.036631     -0.031727
      5.75067     10.03473     -0.00486        -0.027675      0.032081     -0.029716
      4.36183      1.65573      4.26806         0.036061      0.068844      0.016218
      5.58349      7.56843      2.85628         0.032210      0.066592      0.014768
      8.54245      4.19296      1.88769        -0.030601     -0.066516     -0.015342
      9.76162     10.10691      0.47512        -0.027790     -0.068413     -0.010386
     10.96766      4.16166      5.70101         0.001492      0.054181     -0.018387
     12.19218     10.07132      4.28871        -0.004219      0.057242     -0.010153
      1.93639      1.69239      0.45400        -0.000520     -0.058030      0.016318
      3.15668      7.60279     -0.95828        -0.000297     -0.057123      0.018759
      3.61755      5.60571      4.48096         0.020744     -0.076324      0.012885
      4.83752     11.51620      3.06968         0.006258     -0.073745      0.026926
      9.28913      0.24558      1.67570        -0.017322      0.073191     -0.031157
     10.50997      6.15652      0.26388        -0.020728      0.045431     -0.015863
      7.28444      5.64799      5.11264        -0.011246     -0.075673      0.117793
      8.50435     11.55703      3.70049         0.002501     -0.059456      0.138358
      5.62160      0.20600      1.04488         0.020175      0.021829     -0.156262
      6.84285      6.11403     -0.36728         0.001324      0.066273     -0.122016
      2.73440      4.08929     10.08753        -0.076870     -0.010418      0.070308
      3.95517     10.00040      8.67621        -0.085902     -0.044115      0.081628
     10.17346      1.76161     -3.93099         0.039225      0.028503     -0.081866
     11.39214      7.67112     -5.34266         0.084770      0.057591     -0.079487
      2.76616      4.26616      3.19932         0.023457      0.055834      0.009335
      3.98726     10.17518      1.78784         0.026341      0.073335      0.016619
     10.13862      1.58551      2.95713        -0.015685     -0.056014     -0.003051
     11.36072      7.49592      1.54442        -0.019755     -0.056696      0.002230
      3.18492      5.32486      6.43677         0.015596     -0.051922      0.003633
      4.40404     11.23553      5.02690         0.023578     -0.048303     -0.019868
      9.72310      0.52682     -0.27998        -0.021960      0.054496     -0.002180
     10.94253      6.43855     -1.69183        -0.011233      0.036168     -0.007692
      2.21556      1.60841      5.32072        -0.013567      0.023591     -0.021612
      3.43609      7.51718      3.90786        -0.010553      0.044448     -0.018462
     10.69033      4.24278      0.83577         0.009303     -0.013315      0.013061
     11.91100     10.15469     -0.57569         0.008420     -0.047687      0.025796
      5.61284      4.80746      4.02910        -0.033737     -0.027438      0.046948
      6.83273     10.71859      2.61865        -0.039848     -0.039821      0.035211
      7.29306      1.04385      2.12627         0.044443      0.038426     -0.036708
      8.51420      6.95329      0.71449         0.038537      0.038432     -0.032082
      8.73722      4.45777      4.29881         0.044830      0.020870     -0.022980
      9.95685     10.36624      2.88785         0.041742      0.017275     -0.025861
      4.17022      1.39486      1.85617        -0.070199      0.002523      0.037033
      5.39063      7.30504      0.44601        -0.045973     -0.017815      0.020699
      7.12919      5.38184      7.11535         0.030393      0.020463     -0.067045
      8.34816     11.29311      5.70387         0.035678      0.010750     -0.071262
      5.77724      0.46836     -0.95950        -0.032733     -0.015853      0.082675
      6.99852      6.37824     -2.36962        -0.032400     -0.010951      0.055131
      6.17894      1.70087      5.96663         0.016996      0.052233     -0.023676
      7.39885      7.61253      4.55531         0.015640      0.048056     -0.016247
      6.72680      4.14975      0.18990        -0.019261     -0.054167      0.020224
      7.94747     10.06043     -1.22074        -0.015158     -0.030539      0.012203
      2.85858      3.81089     -0.53281         0.043475      0.004434     -0.034932
      4.08005      9.72108     -1.94324         0.046598      0.007883     -0.053260
     10.04604      2.04154      6.68938        -0.037598     -0.004691      0.035882
     11.26754      7.95099      5.27710        -0.043856     -0.004053      0.047380
      1.75627      0.19686     11.16082        -0.040513      0.046574      0.007651
      2.97678      6.10768      9.74789        -0.042113      0.033030      0.018516
     11.15016      5.65502     -5.00469         0.039939     -0.064891     -0.007017
     12.37147     11.56510     -6.41442         0.042300     -0.047261     -0.016605
      4.29872      3.12283      9.15076         0.003153     -0.091334     -0.028047
      5.51941      9.03225      7.73818        -0.008710     -0.082806     -0.018152
      8.60693      2.72818     -2.99431         0.013065      0.086584      0.022325
      9.82783      8.63896     -4.40498         0.002138      0.085127      0.019140
      0.99327      3.47377      9.16460        -0.045992     -0.022516      0.011015
      2.21253      9.38366      7.75347        -0.021443     -0.014917      0.013448
     11.91310      2.37823     -3.00872         0.058719      0.024668     -0.002711
     13.13347      8.28875     -4.41897         0.034187      0.015069     -0.019396
 -----------------------------------------------------------------------------------
    total drift:                               -0.001985     -0.000645     -0.001366


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -368.90858634 eV

  energy  without entropy=     -368.90858634  energy(sigma->0) =     -368.90858634
 
 d Force = 0.1143906E-02[ 0.990E-03, 0.130E-02]  d Energy = 0.1167160E-02-0.233E-04
 d Force = 0.2462626E+00[ 0.245E+00, 0.247E+00]  d Ewald  = 0.2462630E+00-0.432E-06


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


    POTLOK:  cpu time    0.0420: real time    0.0413


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.159064    0.070771
  FORCE total and by dimension    0.648627    0.156262
  Stress total and by dimension    0.000000    0.000000

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -368.908586  see above
  kinetic energy EKIN   =         0.012508
  kin. lattice  EKIN_LAT=         0.000000  (temperature    1.17 K)
  nose potential ES     =        -0.019107
  nose kinetic   EPS    =         0.015974
  ---------------------------------------------------
  total energy   ETOTAL =      -368.899211 eV

  maximum distance moved by ions :      0.26E-03


 mean value of Nose-termostat <S>:     0.988 mean value of <T> :     1.166
 mean temperature <T/S>/<1/S>  :     1.166

    WAVPRE:  cpu time    0.0580: real time    0.0585
 FEWALD executed in parallel
    FEWALD:  cpu time    0.0030: real time    0.0024

 real space projection operators:
  total allocation   :       9069.64 KBytes
  max/ min on nodes  :       2267.67       2266.91

    ORTHCH:  cpu time    0.0510: real time    0.0499
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.004
     LOOP+:  cpu time    1.9267: real time    1.9797


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


    POTLOK:  cpu time    0.0330: real time    0.0336
    SETDIJ:  cpu time    0.0050: real time    0.0049
     EDDAV:  cpu time    0.3619: real time    0.3612
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0260: real time    0.0256
    MIXING:  cpu time    0.0010: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.4289: real time    0.4295

 eigenvalue-minimisations  :   300
 total energy-change (2. order) :-0.1682653E-02  (-0.1428443E-04)
 number of electron     352.0000032 magnetization 
 augmentation part      -42.0670483 magnetization 

 Broyden mixing:
  rms(total) = 0.93652E-03    rms(broyden)= 0.93609E-03
  rms(prec ) = 0.12430E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11226.88425358
  -Hartree energ DENC   =     -3495.56969076
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.56491770
  PAW double counting   =      5825.24596124    -5440.31233777
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1248.84061463
  atomic energy  EATOM  =     14440.52152418
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -368.91027089 eV

  energy without entropy =     -368.91027089  energy(sigma->0) =     -368.91027089


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




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


    POTLOK:  cpu time    0.0330: real time    0.0333
    SETDIJ:  cpu time    0.0050: real time    0.0048
    EDDIAG:  cpu time    0.0730: real time    0.0728
  RMM-DIIS:  cpu time    0.1930: real time    0.1931
    ORTHCH:  cpu time    0.0080: real time    0.0077
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0260: real time    0.0259
    MIXING:  cpu time    0.0030: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.3419: real time    0.3496

 eigenvalue-minimisations  :   266
 total energy-change (2. order) :-0.1215790E-04  (-0.1498104E-04)
 number of electron     352.0000032 magnetization 
 augmentation part      -42.0671469 magnetization 

 Broyden mixing:
  rms(total) = 0.52505E-03    rms(broyden)= 0.52470E-03
  rms(prec ) = 0.68381E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5909
  3.3582  2.4693  2.3263  2.3263  2.0794  1.7184  1.2757  1.2757  1.1815  1.1815
  1.0059  1.0059  1.0284  0.9141  0.7173

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11226.88425358
  -Hartree energ DENC   =     -3495.61053532
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.56615666
  PAW double counting   =      5825.27941548    -5440.34653964
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1248.80027355
  atomic energy  EATOM  =     14440.52152418
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -368.91028305 eV

  energy without entropy =     -368.91028305  energy(sigma->0) =     -368.91028305


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




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


    POTLOK:  cpu time    0.0330: real time    0.0335
    SETDIJ:  cpu time    0.0050: real time    0.0048
    EDDIAG:  cpu time    0.0730: real time    0.0723
  RMM-DIIS:  cpu time    0.1860: real time    0.1868
    ORTHCH:  cpu time    0.0080: real time    0.0082
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0250: real time    0.0257
    MIXING:  cpu time    0.0030: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.3359: real time    0.3435

 eigenvalue-minimisations  :   239
 total energy-change (2. order) :-0.1648123E-05  (-0.2113416E-05)
 number of electron     352.0000032 magnetization 
 augmentation part      -42.0671419 magnetization 

 Broyden mixing:
  rms(total) = 0.35179E-03    rms(broyden)= 0.35169E-03
  rms(prec ) = 0.45840E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6111
  3.3509  2.5201  2.4896  2.4896  2.0706  1.7235  1.4954  1.4954  1.1856  1.1856
  0.9913  0.9913  1.0331  0.8669  0.9443  0.9443

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11226.88425358
  -Hartree energ DENC   =     -3495.61627262
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.56693227
  PAW double counting   =      5825.31850412    -5440.38610491
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1248.79483688
  atomic energy  EATOM  =     14440.52152418
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -368.91028470 eV

  energy without entropy =     -368.91028470  energy(sigma->0) =     -368.91028470


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




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


    POTLOK:  cpu time    0.0330: real time    0.0336
    SETDIJ:  cpu time    0.0050: real time    0.0048
    EDDIAG:  cpu time    0.0730: real time    0.0722
  RMM-DIIS:  cpu time    0.1470: real time    0.1478
    ORTHCH:  cpu time    0.0080: real time    0.0082
       DOS:  cpu time    0.0010: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2680: real time    0.2764

 eigenvalue-minimisations  :    84
 total energy-change (2. order) : 0.5825477E-06  (-0.7543452E-07)
 number of electron     352.0000032 magnetization 
 augmentation part      -42.0671419 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11226.88425358
  -Hartree energ DENC   =     -3495.62010357
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.56702493
  PAW double counting   =      5825.30930303    -5440.37682344
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1248.79117839
  atomic energy  EATOM  =     14440.52152418
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -368.91028411 eV

  energy without entropy =     -368.91028411  energy(sigma->0) =     -368.91028411


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




 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 -27.4130       2 -27.4132       3 -27.4101       4 -27.4117       5 -27.3290
       6 -27.3314       7 -27.3230       8 -27.3288       9 -27.3385      10 -27.3352
      11 -27.3426      12 -27.3428      13 -27.4092      14 -27.4038      15 -27.4119
      16 -27.4029      17 -27.8946      18 -27.8927      19 -27.8912      20 -27.8886
      21 -27.6343      22 -27.6291      23 -27.6286      24 -27.6299      25 -27.4108
      26 -27.4095      27 -27.4158      28 -27.4065      29 -88.1508      30 -88.1563
      31 -88.1526      32 -88.1487      33 -88.3673      34 -88.3634      35 -88.3691
      36 -88.3614      37 -87.9884      38 -87.9909      39 -87.9868      40 -87.9862
      41 -88.6334      42 -88.6362      43 -88.6376      44 -88.6317      45 -88.5881
      46 -88.5899      47 -88.5865      48 -88.5852      49 -88.5215      50 -88.5163
      51 -88.5117      52 -88.5181      53 -89.7555      54 -89.7622      55 -89.7629
      56 -89.7534      57 -88.8797      58 -88.8769      59 -88.8883      60 -88.8746
      61 -88.7315      62 -88.7252      63 -88.7283      64 -88.7251      65 -88.8527
      66 -88.8607      67 -88.8532      68 -88.8552      69 -88.4379      70 -88.4332
      71 -88.4321      72 -88.4315      73 -88.3513      74 -88.3437      75 -88.3503
      76 -88.3445      77 -88.4323      78 -88.4352      79 -88.4259      80 -88.4290
      81 -88.4562      82 -88.4560      83 -88.4629      84 -88.4509
 
 
 
 E-fermi :   1.9662     XC(G=0):  -8.1277     alpha+bet : -8.9960


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.6306      2.00000
      2     -13.5841      2.00000
      3     -13.5805      2.00000
      4     -13.5642      2.00000
      5     -12.9705      2.00000
      6     -12.9692      2.00000
      7     -12.9386      2.00000
      8     -12.9346      2.00000
      9     -12.9335      2.00000
     10     -12.9167      2.00000
     11     -12.9110      2.00000
     12     -12.8750      2.00000
     13     -10.8478      2.00000
     14     -10.8411      2.00000
     15     -10.8351      2.00000
     16     -10.8071      2.00000
     17     -10.5234      2.00000
     18     -10.4846      2.00000
     19     -10.4455      2.00000
     20     -10.4392      2.00000
     21     -10.4290      2.00000
     22     -10.3978      2.00000
     23     -10.3101      2.00000
     24     -10.2856      2.00000
     25     -10.2632      2.00000
     26     -10.2394      2.00000
     27     -10.2251      2.00000
     28     -10.2235      2.00000
     29     -10.2166      2.00000
     30     -10.1782      2.00000
     31     -10.0735      2.00000
     32     -10.0690      2.00000
     33     -10.0263      2.00000
     34     -10.0160      2.00000
     35     -10.0130      2.00000
     36     -10.0080      2.00000
     37      -9.9700      2.00000
     38      -9.9615      2.00000
     39      -9.9539      2.00000
     40      -9.9393      2.00000
     41      -9.9300      2.00000
     42      -9.9257      2.00000
     43      -9.8669      2.00000
     44      -9.8402      2.00000
     45      -6.7646      2.00000
     46      -6.7491      2.00000
     47      -6.7359      2.00000
     48      -6.5521      2.00000
     49      -6.1696      2.00000
     50      -5.8015      2.00000
     51      -5.7069      2.00000
     52      -5.6936      2.00000
     53      -5.6924      2.00000
     54      -5.6774      2.00000
     55      -5.6061      2.00000
     56      -5.5219      2.00000
     57      -3.8895      2.00000
     58      -3.8386      2.00000
     59      -3.8229      2.00000
     60      -3.7031      2.00000
     61      -3.4374      2.00000
     62      -3.2638      2.00000
     63      -3.2408      2.00000
     64      -3.1914      2.00000
     65      -3.1874      2.00000
     66      -3.0859      2.00000
     67      -3.0567      2.00000
     68      -3.0038      2.00000
     69      -2.9742      2.00000
     70      -2.8775      2.00000
     71      -2.8607      2.00000
     72      -2.7729      2.00000
     73      -2.7664      2.00000
     74      -2.7593      2.00000
     75      -2.6745      2.00000
     76      -2.6732      2.00000
     77      -2.6548      2.00000
     78      -2.5822      2.00000
     79      -2.5535      2.00000
     80      -2.5152      2.00000
     81      -2.4672      2.00000
     82      -2.4293      2.00000
     83      -2.4125      2.00000
     84      -2.3751      2.00000
     85      -2.3601      2.00000
     86      -2.3003      2.00000
     87      -2.2635      2.00000
     88      -2.2115      2.00000
     89      -2.2090      2.00000
     90      -2.0784      2.00000
     91      -2.0320      2.00000
     92      -2.0272      2.00000
     93      -1.1108      2.00000
     94      -1.0408      2.00000
     95      -0.8545      2.00000
     96      -0.8244      2.00000
     97      -0.7547      2.00000
     98      -0.7226      2.00000
     99      -0.7113      2.00000
    100      -0.6469      2.00000
    101      -0.6447      2.00000
    102      -0.6411      2.00000
    103      -0.5825      2.00000
    104      -0.4729      2.00000
    105      -0.4598      2.00000
    106      -0.4316      2.00000
    107      -0.3938      2.00000
    108      -0.3502      2.00000
    109      -0.3090      2.00000
    110      -0.2958      2.00000
    111      -0.2801      2.00000
    112      -0.1616      2.00000
    113      -0.1574      2.00000
    114      -0.1536      2.00000
    115      -0.1116      2.00000
    116      -0.0623      2.00000
    117      -0.0604      2.00000
    118      -0.0320      2.00000
    119      -0.0218      2.00000
    120      -0.0123      2.00000
    121       0.0612      2.00000
    122       0.0627      2.00000
    123       0.1571      2.00000
    124       0.2002      2.00000
    125       0.2023      2.00000
    126       0.2055      2.00000
    127       0.2738      2.00000
    128       0.2901      2.00000
    129       0.2961      2.00000
    130       0.3222      2.00000
    131       0.3469      2.00000
    132       0.3930      2.00000
    133       0.3990      2.00000
    134       0.4265      2.00000
    135       0.4708      2.00000
    136       0.4993      2.00000
    137       0.5147      2.00000
    138       0.5378      2.00000
    139       0.5398      2.00000
    140       0.5849      2.00000
    141       0.5998      2.00000
    142       0.6153      2.00000
    143       0.6645      2.00000
    144       0.6759      2.00000
    145       0.7095      2.00000
    146       0.7461      2.00000
    147       0.7715      2.00000
    148       0.7909      2.00000
    149       0.8039      2.00000
    150       0.8365      2.00000
    151       0.8932      2.00000
    152       0.9062      2.00000
    153       0.9577      2.00000
    154       1.0050      2.00000
    155       1.0242      2.00000
    156       1.0361      2.00000
    157       1.0391      2.00000
    158       1.0864      2.00000
    159       1.0999      2.00000
    160       1.1015      2.00000
    161       1.1263      2.00000
    162       1.1937      2.00000
    163       1.2100      2.00000
    164       1.2336      2.00000
    165       1.2858      2.00000
    166       1.3099      2.00000
    167       1.3385      2.00000
    168       1.3514      2.00000
    169       1.3859      2.00000
    170       1.4067      2.00000
    171       1.4498      2.00000
    172       1.5484      2.00000
    173       1.5604      2.00000
    174       1.5758      2.00000
    175       1.6862      2.00000
    176       1.7124      2.00000
    177       4.2263      0.00000
    178       4.2513      0.00000
    179       4.3833      0.00000
    180       4.5790      0.00000
    181       4.6026      0.00000
    182       4.6152      0.00000
    183       4.6438      0.00000
    184       4.9117      0.00000
    185       4.9463      0.00000
    186       5.0173      0.00000
    187       5.0389      0.00000
    188       5.1938      0.00000
    189       5.2184      0.00000
    190       5.2204      0.00000
    191       5.3490      0.00000
    192       5.3588      0.00000
    193       5.3611      0.00000
    194       5.6048      0.00000
    195       5.6098      0.00000
    196       5.6362      0.00000
    197       5.6959      0.00000
    198       5.8122      0.00000
    199       5.8319      0.00000
    200       5.8490      0.00000
    201       5.9539      0.00000
    202       5.9581      0.00000
    203       5.9748      0.00000
    204       5.9984      0.00000
    205       6.0092      0.00000
    206       6.1358      0.00000
    207       6.1476      0.00000
    208       6.2071      0.00000
    209       6.2478      0.00000
    210       6.2737      0.00000
    211       6.4361      0.00000
    212       6.4441      0.00000
    213       6.4926      0.00000
    214       6.5305      0.00000
    215       6.5632      0.00000
    216       6.6426      0.00000
    217       6.6476      0.00000
    218       6.8158      0.00000
    219       6.8408      0.00000
    220       6.8730      0.00000
    221       6.9421      0.00000
    222       6.9757      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  -0.062  -0.028  -0.001  -0.031
 -0.062   0.007   0.004   0.000   0.004
 -0.028   0.004   0.047   0.000  -0.003
 -0.001   0.000   0.000   0.057  -0.015
 -0.031   0.004  -0.003  -0.015   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   0.231
  7        0.082   0.149   0.000   0.232
  8        0.082   0.149   0.000   0.231
  9        0.077   0.136   0.000   0.213
 10        0.077   0.136   0.000   0.213
 11        0.077   0.136   0.000   0.213
 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   0.134   0.000   0.214
 22        0.079   0.135   0.000   0.214
 23        0.079   0.134   0.000   0.214
 24        0.079   0.134   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        0.980   1.382   0.000   2.362
 30        0.980   1.381   0.000   2.361
 31        0.980   1.382   0.000   2.362
 32        0.980   1.382   0.000   2.362
 33        0.980   1.379   0.000   2.359
 34        0.980   1.379   0.000   2.359
 35        0.980   1.379   0.000   2.359
 36        0.980   1.380   0.000   2.359
 37        0.972   1.378   0.000   2.350
 38        0.972   1.377   0.000   2.349
 39        0.972   1.378   0.000   2.350
 40        0.972   1.378   0.000   2.350
 41        1.343   2.424   0.000   3.767
 42        1.343   2.422   0.000   3.766
 43        1.343   2.424   0.000   3.767
 44        1.343   2.424   0.000   3.767
 45        1.337   2.449   0.000   3.786
 46        1.337   2.449   0.000   3.786
 47        1.337   2.450   0.000   3.786
 48        1.337   2.450   0.000   3.786
 49        1.349   2.428   0.000   3.777
 50        1.349   2.428   0.000   3.777
 51        1.349   2.427   0.000   3.776
 52        1.349   2.429   0.000   3.778
 53        1.366   2.350   0.000   3.716
 54        1.366   2.350   0.000   3.716
 55        1.366   2.351   0.000   3.717
 56        1.366   2.350   0.000   3.716
 57        1.340   2.427   0.000   3.767
 58        1.340   2.426   0.000   3.767
 59        1.340   2.428   0.000   3.769
 60        1.340   2.427   0.000   3.767
 61        1.339   2.435   0.000   3.774
 62        1.339   2.435   0.000   3.774
 63        1.339   2.434   0.000   3.774
 64        1.339   2.435   0.000   3.774
 65        1.339   2.438   0.000   3.777
 66        1.339   2.438   0.000   3.777
 67        1.339   2.438   0.000   3.777
 68        1.339   2.437   0.000   3.776
 69        1.334   2.444   0.000   3.777
 70        1.334   2.443   0.000   3.776
 71        1.334   2.444   0.000   3.777
 72        1.334   2.443   0.000   3.777
 73        1.337   2.453   0.000   3.789
 74        1.337   2.452   0.000   3.789
 75        1.337   2.454   0.000   3.790
 76        1.337   2.453   0.000   3.789
 77        1.343   2.433   0.000   3.776
 78        1.343   2.432   0.000   3.776
 79        1.343   2.433   0.000   3.776
 80        1.343   2.433   0.000   3.776
 81        1.339   2.431   0.000   3.769
 82        1.339   2.430   0.000   3.769
 83        1.339   2.432   0.000   3.770
 84        1.339   2.430   0.000   3.769
------------------------------------------------
tot       72.900 127.081   0.000 199.980
 
    CHARGE:  cpu time    0.0250: real time    0.0245
    FORLOC:  cpu time    0.0210: real time    0.0211
    FORNL :  cpu time    0.1580: real time    0.1576
    FORCOR:  cpu time    0.0550: real time    0.0547
    FORHAR:  cpu time    0.0280: real time    0.0279
    MIXING:  cpu time    0.0020: real time    0.0025
    OFIELD:  cpu time    0.0000: real time    0.0001

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      280.00
  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
 -----------------------------------------------------------------------------------------------
   -.562E+01 -.466E+01 0.967E+00   0.520E+01 0.428E+01 -.949E+00   0.402E+00 0.369E+00 0.868E-02   0.437E-04 0.466E-05 0.485E-04
   -.555E+01 -.466E+01 0.955E+00   0.514E+01 0.427E+01 -.944E+00   0.385E+00 0.376E+00 0.136E-01   0.505E-04 0.406E-05 0.112E-04
   0.557E+01 0.469E+01 -.968E+00   -.516E+01 -.431E+01 0.951E+00   -.387E+00 -.382E+00 -.864E-02   -.297E-04 0.149E-04 -.638E-06
   0.563E+01 0.469E+01 -.989E+00   -.521E+01 -.431E+01 0.974E+00   -.398E+00 -.379E+00 -.725E-02   -.850E-05 -.152E-04 0.172E-04
   -.474E+01 0.138E+01 0.834E+00   0.453E+01 -.151E+01 -.108E+01   0.217E+00 0.137E+00 0.277E+00   0.274E-04 0.119E-04 -.767E-05
   -.477E+01 0.144E+01 0.845E+00   0.455E+01 -.156E+01 -.109E+01   0.223E+00 0.122E+00 0.271E+00   0.145E-04 -.662E-04 -.158E-04
   0.478E+01 -.137E+01 -.817E+00   -.456E+01 0.150E+01 0.106E+01   -.227E+00 -.135E+00 -.273E+00   0.179E-04 0.583E-04 0.752E-04
   0.472E+01 -.143E+01 -.852E+00   -.450E+01 0.156E+01 0.109E+01   -.217E+00 -.126E+00 -.269E+00   -.814E-06 0.484E-05 0.401E-04
   -.382E+01 -.352E+01 -.444E+01   0.378E+01 0.338E+01 0.451E+01   0.347E-01 0.144E+00 -.161E-01   -.155E-04 0.442E-04 -.195E-04
   -.384E+01 -.361E+01 -.449E+01   0.381E+01 0.345E+01 0.454E+01   0.361E-01 0.164E+00 -.435E-02   -.914E-05 -.518E-04 -.436E-04
   0.380E+01 0.346E+01 0.444E+01   -.377E+01 -.332E+01 -.450E+01   -.263E-01 -.136E+00 0.161E-01   -.100E-04 0.263E-04 0.349E-04
   0.385E+01 0.353E+01 0.445E+01   -.382E+01 -.338E+01 -.451E+01   -.399E-01 -.151E+00 0.121E-01   0.123E-04 -.987E-05 0.310E-04
   0.539E+01 -.165E+00 -.508E+00   -.501E+01 0.247E+00 0.456E+00   -.396E+00 -.545E-01 0.108E+00   0.146E-04 0.236E-04 0.665E-05
   0.538E+01 -.126E+00 -.452E+00   -.500E+01 0.210E+00 0.408E+00   -.394E+00 -.620E-01 0.946E-01   -.996E-05 0.192E-05 0.146E-04
   -.527E+01 0.499E-01 0.480E+00   0.490E+01 -.136E+00 -.427E+00   0.373E+00 0.770E-01 -.102E+00   -.363E-04 0.103E-04 -.500E-05
   -.540E+01 0.181E+00 0.479E+00   0.501E+01 -.264E+00 -.432E+00   0.397E+00 0.507E-01 -.997E-01   -.312E-04 -.253E-04 -.137E-04
   -.238E+01 0.272E+01 -.154E+01   0.256E+01 -.255E+01 0.166E+01   -.166E+00 -.210E+00 -.741E-01   0.422E-04 0.452E-04 -.142E-04
   -.247E+01 0.275E+01 -.133E+01   0.264E+01 -.256E+01 0.147E+01   -.148E+00 -.217E+00 -.108E+00   0.384E-04 0.117E-04 0.121E-04
   0.239E+01 -.278E+01 0.141E+01   -.257E+01 0.260E+01 -.154E+01   0.162E+00 0.215E+00 0.925E-01   -.331E-05 -.660E-05 -.492E-04
   0.245E+01 -.276E+01 0.140E+01   -.262E+01 0.257E+01 -.152E+01   0.142E+00 0.215E+00 0.101E+00   -.351E-04 -.690E-04 -.169E-04
   -.105E+01 -.500E+01 0.342E+01   0.537E+00 0.483E+01 -.327E+01   0.546E+00 0.242E+00 -.139E+00   -.991E-05 0.321E-04 -.327E-04
   -.105E+01 -.498E+01 0.338E+01   0.544E+00 0.480E+01 -.324E+01   0.542E+00 0.246E+00 -.130E+00   -.113E-04 -.548E-05 -.397E-04
   0.103E+01 0.498E+01 -.342E+01   -.518E+00 -.480E+01 0.326E+01   -.538E+00 -.245E+00 0.138E+00   0.156E-04 -.107E-04 -.475E-04
   0.989E+00 0.502E+01 -.348E+01   -.489E+00 -.484E+01 0.332E+01   -.525E+00 -.241E+00 0.145E+00   0.157E-04 -.467E-04 0.568E-06
   -.289E+01 -.879E+00 0.458E+01   0.294E+01 0.898E+00 -.409E+01   -.471E-01 0.328E-01 -.511E+00   0.172E-04 0.348E-05 0.482E-04
   -.277E+01 -.950E+00 0.449E+01   0.283E+01 0.964E+00 -.401E+01   -.657E-01 0.426E-01 -.492E+00   -.736E-07 -.652E-04 0.408E-04
   0.284E+01 0.933E+00 -.457E+01   -.290E+01 -.951E+00 0.407E+01   0.538E-01 -.398E-01 0.511E+00   -.807E-05 0.675E-04 -.291E-04
   0.285E+01 0.933E+00 -.457E+01   -.290E+01 -.948E+00 0.408E+01   0.508E-01 -.412E-01 0.514E+00   -.416E-05 0.221E-05 -.532E-05
   0.275E+02 -.987E+01 -.491E+01   -.300E+02 0.118E+02 0.509E+01   0.255E+01 -.198E+01 -.172E+00   -.247E-03 0.162E-03 -.775E-04
   0.278E+02 -.996E+01 -.487E+01   -.303E+02 0.118E+02 0.504E+01   0.253E+01 -.195E+01 -.138E+00   0.657E-04 0.134E-04 0.929E-04
   -.274E+02 0.991E+01 0.487E+01   0.300E+02 -.118E+02 -.505E+01   -.258E+01 0.198E+01 0.147E+00   0.165E-03 0.785E-05 -.173E-03
   -.276E+02 0.104E+02 0.473E+01   0.301E+02 -.122E+02 -.490E+01   -.256E+01 0.188E+01 0.159E+00   0.949E-05 -.263E-03 -.292E-03
   -.120E+02 -.931E+01 -.125E+02   0.131E+02 0.945E+01 0.137E+02   -.110E+01 -.225E+00 -.108E+01   0.237E-03 0.272E-03 0.218E-03
   -.123E+02 -.924E+01 -.126E+02   0.134E+02 0.941E+01 0.137E+02   -.110E+01 -.225E+00 -.104E+01   -.422E-04 -.120E-03 0.335E-03
   0.120E+02 0.967E+01 0.128E+02   -.131E+02 -.979E+01 -.139E+02   0.114E+01 0.128E+00 0.100E+01   -.406E-04 0.355E-03 -.115E-03
   0.123E+02 0.932E+01 0.124E+02   -.133E+02 -.946E+01 -.136E+02   0.109E+01 0.217E+00 0.108E+01   0.105E-05 -.358E-03 -.272E-03
   0.157E+02 0.561E+00 -.102E+02   -.156E+02 -.426E+00 0.968E+01   -.163E+00 -.138E+00 0.601E+00   0.174E-03 -.704E-04 0.115E-03
   0.158E+02 0.923E+00 -.102E+02   -.157E+02 -.756E+00 0.964E+01   -.172E+00 -.217E+00 0.579E+00   0.179E-03 -.743E-04 -.761E-04
   -.157E+02 -.673E+00 0.102E+02   0.156E+02 0.511E+00 -.971E+01   0.114E+00 0.190E+00 -.591E+00   0.733E-04 0.259E-03 0.282E-03
   -.158E+02 -.103E+01 0.103E+02   0.158E+02 0.867E+00 -.978E+01   0.170E+00 0.236E+00 -.598E+00   -.154E-03 -.194E-03 0.190E-03
   0.720E+02 0.477E+02 0.636E+02   -.732E+02 -.502E+02 -.647E+02   0.123E+01 0.254E+01 0.112E+01   -.566E-03 -.118E-03 -.466E-03
   0.719E+02 0.476E+02 0.636E+02   -.731E+02 -.500E+02 -.647E+02   0.123E+01 0.256E+01 0.113E+01   -.282E-03 -.767E-03 -.608E-03
   -.721E+02 -.478E+02 -.639E+02   0.733E+02 0.503E+02 0.650E+02   -.120E+01 -.253E+01 -.111E+01   0.208E-03 0.550E-03 0.253E-04
   -.721E+02 -.478E+02 -.639E+02   0.733E+02 0.503E+02 0.650E+02   -.121E+01 -.254E+01 -.109E+01   0.260E-03 0.131E-03 0.118E-03
   0.421E+02 0.539E+01 -.754E+02   -.428E+02 -.536E+01 0.786E+02   0.704E+00 -.826E-01 -.322E+01   -.122E-03 0.392E-03 0.477E-03
   0.420E+02 0.529E+01 -.750E+02   -.427E+02 -.526E+01 0.782E+02   0.718E+00 -.754E-01 -.327E+01   0.438E-04 0.402E-03 0.940E-03
   -.421E+02 -.535E+01 0.754E+02   0.428E+02 0.532E+01 -.786E+02   -.714E+00 0.894E-01 0.322E+01   0.163E-03 -.272E-03 -.395E-03
   -.421E+02 -.521E+01 0.754E+02   0.428E+02 0.519E+01 -.786E+02   -.700E+00 0.524E-01 0.321E+01   -.400E-04 -.570E-03 -.510E-03
   0.477E+02 -.976E+02 0.268E+02   -.486E+02 0.996E+02 -.284E+02   0.809E+00 -.196E+01 0.161E+01   -.125E-03 0.501E-03 0.136E-03
   0.478E+02 -.979E+02 0.269E+02   -.486E+02 0.998E+02 -.285E+02   0.818E+00 -.191E+01 0.162E+01   -.888E-04 -.290E-03 -.177E-03
   -.477E+02 0.975E+02 -.267E+02   0.486E+02 -.994E+02 0.284E+02   -.819E+00 0.198E+01 -.162E+01   -.281E-03 -.157E-04 -.267E-03
   -.477E+02 0.980E+02 -.269E+02   0.486E+02 -.999E+02 0.285E+02   -.818E+00 0.191E+01 -.160E+01   -.463E-04 -.269E-04 -.359E-03
   -.548E+01 0.598E+02 0.529E+02   0.553E+01 -.641E+02 -.564E+02   -.743E-01 0.431E+01 0.364E+01   -.312E-03 -.738E-04 -.741E-03
   -.527E+01 0.597E+02 0.529E+02   0.531E+01 -.640E+02 -.565E+02   -.832E-01 0.431E+01 0.363E+01   -.164E-03 -.353E-03 -.125E-03
   0.510E+01 -.597E+02 -.529E+02   -.514E+01 0.640E+02 0.565E+02   0.777E-01 -.430E+01 -.362E+01   0.648E-04 0.555E-03 0.503E-04
   0.524E+01 -.597E+02 -.530E+02   -.529E+01 0.641E+02 0.566E+02   0.833E-01 -.431E+01 -.363E+01   0.226E-03 -.275E-03 -.179E-03
   -.915E+02 0.455E+02 0.322E+02   0.937E+02 -.471E+02 -.336E+02   -.214E+01 0.167E+01 0.140E+01   0.542E-03 -.502E-03 -.167E-03
   -.916E+02 0.456E+02 0.320E+02   0.938E+02 -.472E+02 -.335E+02   -.214E+01 0.166E+01 0.139E+01   0.189E-03 -.986E-03 0.192E-03
   0.920E+02 -.457E+02 -.323E+02   -.942E+02 0.474E+02 0.337E+02   0.209E+01 -.162E+01 -.137E+01   0.127E-03 0.858E-03 -.432E-03
   0.916E+02 -.455E+02 -.320E+02   -.938E+02 0.471E+02 0.335E+02   0.214E+01 -.166E+01 -.140E+01   -.296E-03 0.269E-03 -.173E-03
   0.501E+01 0.570E+01 -.102E+03   -.473E+01 -.604E+01 0.105E+03   -.249E+00 0.357E+00 -.332E+01   0.571E-04 -.214E-03 0.146E-02
   0.480E+01 0.558E+01 -.102E+03   -.452E+01 -.590E+01 0.105E+03   -.244E+00 0.332E+00 -.333E+01   -.413E-03 -.317E-03 0.123E-02
   -.504E+01 -.535E+01 0.101E+03   0.476E+01 0.567E+01 -.105E+03   0.245E+00 -.337E+00 0.335E+01   0.935E-04 0.514E-03 -.126E-02
   -.490E+01 -.566E+01 0.102E+03   0.462E+01 0.597E+01 -.105E+03   0.246E+00 -.325E+00 0.330E+01   0.386E-03 -.182E-03 -.705E-03
   -.779E+01 -.916E+02 0.987E+01   0.711E+01 0.945E+02 -.105E+02   0.689E+00 -.287E+01 0.633E+00   0.272E-03 0.295E-03 0.434E-03
   -.759E+01 -.914E+02 0.993E+01   0.692E+01 0.944E+02 -.106E+02   0.682E+00 -.288E+01 0.654E+00   0.212E-03 0.589E-03 0.332E-03
   0.773E+01 0.915E+02 -.991E+01   -.706E+01 -.944E+02 0.106E+02   -.693E+00 0.287E+01 -.646E+00   -.256E-03 -.269E-03 -.461E-03
   0.766E+01 0.913E+02 -.972E+01   -.699E+01 -.942E+02 0.104E+02   -.689E+00 0.292E+01 -.659E+00   -.348E-03 -.619E-03 -.182E-03
   0.212E+02 0.734E+00 -.930E+02   -.218E+02 -.103E+01 0.961E+02   0.671E+00 0.303E+00 -.314E+01   -.433E-03 -.351E-03 0.233E-03
   0.211E+02 0.824E+00 -.928E+02   -.217E+02 -.112E+01 0.959E+02   0.676E+00 0.307E+00 -.317E+01   -.429E-03 -.609E-03 0.606E-03
   -.210E+02 -.769E+00 0.931E+02   0.216E+02 0.108E+01 -.962E+02   -.645E+00 -.316E+00 0.314E+01   0.626E-03 0.782E-03 0.120E-05
   -.212E+02 -.102E+01 0.929E+02   0.218E+02 0.133E+01 -.960E+02   -.674E+00 -.311E+00 0.316E+01   0.511E-03 0.286E-03 -.229E-03
   0.796E+01 -.933E+02 0.517E+01   -.734E+01 0.962E+02 -.563E+01   -.658E+00 -.284E+01 0.468E+00   0.378E-03 0.334E-03 -.870E-04
   0.789E+01 -.932E+02 0.512E+01   -.727E+01 0.960E+02 -.559E+01   -.662E+00 -.286E+01 0.488E+00   0.225E-03 0.147E-03 0.607E-04
   -.791E+01 0.936E+02 -.527E+01   0.729E+01 -.964E+02 0.573E+01   0.658E+00 0.280E+01 -.463E+00   -.131E-03 0.636E-04 0.179E-03
   -.773E+01 0.934E+02 -.513E+01   0.710E+01 -.963E+02 0.560E+01   0.664E+00 0.283E+01 -.484E+00   0.770E-05 -.451E-04 0.260E-03
   -.801E+02 0.573E+02 0.434E+02   0.816E+02 -.585E+02 -.445E+02   -.150E+01 0.107E+01 0.107E+01   0.319E-03 0.382E-03 0.539E-03
   -.798E+02 0.573E+02 0.432E+02   0.813E+02 -.585E+02 -.443E+02   -.152E+01 0.109E+01 0.109E+01   0.494E-03 0.872E-04 -.343E-04
   0.800E+02 -.572E+02 -.432E+02   -.815E+02 0.583E+02 0.443E+02   0.153E+01 -.108E+01 -.108E+01   -.219E-03 0.419E-04 -.443E-04
   0.799E+02 -.575E+02 -.432E+02   -.814E+02 0.586E+02 0.443E+02   0.151E+01 -.109E+01 -.109E+01   -.129E-03 -.530E-03 -.957E-04
   0.912E+02 0.191E+02 0.436E+02   -.933E+02 -.191E+02 -.457E+02   0.199E+01 -.645E-01 0.206E+01   0.328E-04 -.585E-04 0.329E-03
   0.908E+02 0.190E+02 0.435E+02   -.929E+02 -.189E+02 -.455E+02   0.203E+01 -.435E-01 0.207E+01   -.240E-03 -.449E-03 0.213E-04
   -.913E+02 -.192E+02 -.437E+02   0.933E+02 0.191E+02 0.458E+02   -.196E+01 0.646E-01 -.205E+01   -.295E-03 0.529E-03 -.199E-03
   -.910E+02 -.192E+02 -.434E+02   0.930E+02 0.191E+02 0.455E+02   -.201E+01 0.446E-01 -.208E+01   -.113E-03 0.460E-04 -.111E-05
 -----------------------------------------------------------------------------------------------
   0.165E-01 0.350E-01 -.338E-01   -.568E-13 0.128E-12 0.711E-14   -.202E-01 -.339E-01 0.340E-01   0.616E-03 -.153E-03 -.306E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92836      5.45734      8.32195        -0.019747     -0.009766      0.026141
      6.15177     11.36395      6.91233        -0.027006     -0.006522      0.025277
      7.97551      0.39964     -2.16663         0.027564      0.004903     -0.026056
      9.19862      6.30838     -3.57829         0.019653      0.006215     -0.022083
      5.09113      2.80347     -1.22260         0.003535      0.007391      0.030259
      6.31311      8.71789     -2.63432         0.003807     -0.002641      0.031096
      7.81767      3.04755      7.37720        -0.004229     -0.010793     -0.028289
      9.03389      8.95474      5.96702         0.000075      0.001411     -0.026870
     10.28744      2.83596     -1.12250        -0.002333      0.000081      0.050646
     11.50851      8.74075     -2.53291         0.002712      0.010911      0.051781
      2.61611      3.01336      7.27866         0.003684      0.007772     -0.045566
      3.84007      8.92675      5.86564        -0.004665     -0.001332     -0.050012
      0.52007      0.94745      9.13119        -0.009964      0.027250      0.055799
      1.74081      6.85893      7.72162        -0.009230      0.022418      0.049963
     12.39045      4.90031     -2.97852        -0.003875     -0.009631     -0.049771
     13.60664     10.81676     -4.38626         0.010433     -0.032054     -0.052178
      8.37919      1.72206      4.74543         0.015955     -0.032811      0.043028
      9.59927      7.63007      3.34283         0.027687     -0.034590      0.024641
      4.52397      4.12567      1.40464        -0.016584      0.038037     -0.032068
      5.75138     10.03392     -0.00464        -0.028673      0.031493     -0.029086
      4.36136      1.65641      4.26840         0.037123      0.069121      0.015776
      5.58354      7.57027      2.85634         0.031512      0.065859      0.013796
      8.54202      4.19091      1.88718        -0.029166     -0.065740     -0.014511
      9.76051     10.10666      0.47397        -0.024808     -0.068522     -0.007159
     10.96610      4.16362      5.69994         0.002745      0.051886     -0.018945
     12.19258     10.07295      4.28717        -0.005821      0.056399     -0.006913
      1.93690      1.69172      0.45450        -0.001198     -0.057538      0.016046
      3.15706      7.60215     -0.95829        -0.000915     -0.056234      0.019542
      3.61778      5.60548      4.48117         0.024126     -0.073831      0.006123
      4.83741     11.51604      3.06990         0.003186     -0.069450      0.026336
      9.28919      0.24573      1.67573        -0.019167      0.069279     -0.032224
     10.51015      6.15692      0.26365        -0.023655      0.030120     -0.010949
      7.28451      5.64846      5.11323        -0.010196     -0.084142      0.102837
      8.50412     11.55687      3.70065         0.009717     -0.060458      0.131988
      5.62149      0.20673      1.04494         0.022864      0.006494     -0.157834
      6.84305      6.11365     -0.36762        -0.003718      0.070283     -0.108749
      2.73423      4.08907     10.08812        -0.070345     -0.002769      0.049774
      3.95509     10.00050      8.67678        -0.083425     -0.050677      0.066185
     10.17443      1.76160     -3.93138         0.015623      0.028257     -0.065827
     11.39222      7.67072     -5.34326         0.081347      0.070028     -0.063070
      2.76616      4.26667      3.19896         0.022649      0.052876      0.010357
      3.98753     10.17503      1.78738         0.026395      0.079254      0.021383
     10.13795      1.58512      2.95767        -0.010504     -0.053503     -0.001377
     11.36081      7.49556      1.54422        -0.017258     -0.054566      0.006327
      3.18572      5.32471      6.43680         0.012926     -0.053243      0.006241
      4.40411     11.23553      5.02758         0.025104     -0.048346     -0.028028
      9.72325      0.52711     -0.27967        -0.022692      0.057313     -0.003976
     10.94211      6.43950     -1.69183        -0.007249      0.030483     -0.011789
      2.21536      1.60874      5.32102        -0.014196      0.013842     -0.021808
      3.43589      7.51673      3.90734        -0.010205      0.045425     -0.016242
     10.69039      4.24235      0.83566         0.008785     -0.000397      0.009634
     11.91110     10.15499     -0.57589         0.006609     -0.049691      0.027863
      5.61272      4.80706      4.02875        -0.027692     -0.022524      0.053470
      6.83225     10.71855      2.61868        -0.037158     -0.040021      0.035698
      7.29308      1.04421      2.12626         0.043395      0.038160     -0.037834
      8.51450      6.95319      0.71422         0.035152      0.038780     -0.031107
      8.73790      4.45841      4.29853         0.039080      0.027278     -0.020592
      9.95706     10.36592      2.88771         0.034803      0.022450     -0.025058
      4.17016      1.39486      1.85589        -0.076047      0.006451      0.041586
      5.39052      7.30491      0.44626        -0.041191     -0.022198      0.017338
      7.12964      5.38146      7.11536         0.029774      0.023745     -0.063873
      8.34780     11.29318      5.70375         0.037736      0.009420     -0.069298
      5.77693      0.46812     -0.95962        -0.033128     -0.016372      0.085759
      6.99857      6.37777     -2.36922        -0.032905     -0.008921      0.045874
      6.17919      1.70073      5.96674         0.016140      0.050579     -0.026197
      7.39876      7.61304      4.55538         0.014392      0.045005     -0.014997
      6.72634      4.14948      0.19000        -0.019581     -0.054157      0.020905
      7.94708     10.06034     -1.22035        -0.013525     -0.019513      0.009044
      2.85816      3.81130     -0.53321         0.044224      0.001682     -0.021816
      4.08007      9.72140     -1.94325         0.048478      0.007542     -0.049126
     10.04573      2.04164      6.69002        -0.035395     -0.003151      0.023574
     11.26768      7.95063      5.27722        -0.044799     -0.001800      0.040147
      1.75623      0.19697     11.16097        -0.040129      0.043681      0.007434
      2.97672      6.10801      9.74722        -0.042566      0.025429      0.023739
     11.15033      5.65511     -5.00484         0.039204     -0.070463     -0.006780
     12.37202     11.56507     -6.41382         0.042371     -0.045062     -0.021128
      4.29874      3.12256      9.15069        -0.001758     -0.089380     -0.023939
      5.51947      9.03151      7.73746        -0.018235     -0.077013     -0.009211
      8.60669      2.72823     -2.99407         0.024667      0.082702      0.015615
      9.82774      8.63922     -4.40447         0.008612      0.080340      0.010765
      0.99352      3.47392      9.16466        -0.050004     -0.023988      0.011071
      2.21215      9.38357      7.75359        -0.014102     -0.012221      0.014923
     11.91298      2.37838     -3.00888         0.069051      0.026304      0.000669
     13.13321      8.28896     -4.41866         0.033074      0.012640     -0.023874
 -----------------------------------------------------------------------------------
    total drift:                               -0.003065      0.000955      0.000245


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -368.91028411 eV

  energy  without entropy=     -368.91028411  energy(sigma->0) =     -368.91028411
 
 d Force = 0.1701220E-02[ 0.154E-02, 0.186E-02]  d Energy = 0.1697772E-02 0.345E-05
 d Force = 0.3182576E+00[ 0.317E+00, 0.319E+00]  d Ewald  = 0.3182574E+00 0.200E-06


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


    POTLOK:  cpu time    0.0420: real time    0.0416


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.159613    0.068519
  FORCE total and by dimension    0.627990    0.157834
  Stress total and by dimension    0.000000    0.000000

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -368.910284  see above
  kinetic energy EKIN   =         0.014414
  kin. lattice  EKIN_LAT=         0.000000  (temperature    1.34 K)
  nose potential ES     =        -0.063597
  nose kinetic   EPS    =         0.050415
  ---------------------------------------------------
  total energy   ETOTAL =      -368.909051 eV

  maximum distance moved by ions :      0.28E-03


 mean value of Nose-termostat <S>:     0.976 mean value of <T> :     1.344
 mean temperature <T/S>/<1/S>  :     1.344

    WAVPRE:  cpu time    0.0580: real time    0.0584
 FEWALD executed in parallel
    FEWALD:  cpu time    0.0030: real time    0.0024

 real space projection operators:
  total allocation   :       9069.32 KBytes
  max/ min on nodes  :       2267.70       2266.61

    ORTHCH:  cpu time    0.0500: real time    0.0498
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.011
     LOOP+:  cpu time    1.8497: real time    1.8930


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


    POTLOK:  cpu time    0.0340: real time    0.0338
    SETDIJ:  cpu time    0.0050: real time    0.0048
     EDDAV:  cpu time    0.3629: real time    0.3624
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0250: real time    0.0258
    MIXING:  cpu time    0.0020: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    0.4299: real time    0.4313

 eigenvalue-minimisations  :   300
 total energy-change (2. order) :-0.2133052E-02  (-0.6686005E-05)
 number of electron     352.0000033 magnetization 
 augmentation part      -42.0670440 magnetization 

 Broyden mixing:
  rms(total) = 0.35267E-03    rms(broyden)= 0.35244E-03
  rms(prec ) = 0.46549E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11227.26703205
  -Hartree energ DENC   =     -3495.29811912
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.55925402
  PAW double counting   =      5825.22529008    -5440.29173694
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1248.72582064
  atomic energy  EATOM  =     14440.52152418
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -368.91241775 eV

  energy without entropy =     -368.91241775  energy(sigma->0) =     -368.91241775


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




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


    POTLOK:  cpu time    0.0340: real time    0.0333
    SETDIJ:  cpu time    0.0040: real time    0.0048
    EDDIAG:  cpu time    0.0730: real time    0.0731
  RMM-DIIS:  cpu time    0.1890: real time    0.1887
    ORTHCH:  cpu time    0.0070: real time    0.0078
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0260: real time    0.0261
    MIXING:  cpu time    0.0030: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.3389: real time    0.3459

 eigenvalue-minimisations  :   264
 total energy-change (2. order) :-0.1388775E-04  (-0.1464008E-04)
 number of electron     352.0000033 magnetization 
 augmentation part      -42.0671068 magnetization 

 Broyden mixing:
  rms(total) = 0.33828E-03    rms(broyden)= 0.33787E-03
  rms(prec ) = 0.46780E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5561
  3.3485  2.6776  2.5238  2.5238  2.0769  1.9008  1.7521  1.2865  1.2865  1.1896
  1.1896  1.0072  1.0072  1.0135  1.0503  0.9146  0.6307  0.6307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11227.26703205
  -Hartree energ DENC   =     -3495.28256962
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.55858803
  PAW double counting   =      5825.19477400    -5440.26088284
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1248.74105604
  atomic energy  EATOM  =     14440.52152418
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -368.91243163 eV

  energy without entropy =     -368.91243163  energy(sigma->0) =     -368.91243163


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




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


    POTLOK:  cpu time    0.0330: real time    0.0334
    SETDIJ:  cpu time    0.0050: real time    0.0048
    EDDIAG:  cpu time    0.0700: real time    0.0703
  RMM-DIIS:  cpu time    0.1810: real time    0.1800
    ORTHCH:  cpu time    0.0070: real time    0.0077
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0250: real time    0.0260
    MIXING:  cpu time    0.0040: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.3270: real time    0.4248

 eigenvalue-minimisations  :   231
 total energy-change (2. order) :-0.2365257E-05  (-0.2961465E-05)
 number of electron     352.0000033 magnetization 
 augmentation part      -42.0671371 magnetization 

 Broyden mixing:
  rms(total) = 0.29695E-03    rms(broyden)= 0.29683E-03
  rms(prec ) = 0.40749E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5415
  3.3522  2.6478  2.5246  2.5246  1.9352  1.8289  1.8289  0.8746  0.8746  1.2392
  1.2392  1.2846  1.2846  0.7710  1.0152  1.0152  1.0041  1.0041  1.0402

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11227.26703205
  -Hartree energ DENC   =     -3495.27609566
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.55812254
  PAW double counting   =      5825.17928539    -5440.24518486
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1248.74727627
  atomic energy  EATOM  =     14440.52152418
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -368.91243400 eV

  energy without entropy =     -368.91243400  energy(sigma->0) =     -368.91243400


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




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


    POTLOK:  cpu time    0.0330: real time    0.0336
    SETDIJ:  cpu time    0.0050: real time    0.0048
    EDDIAG:  cpu time    0.0730: real time    0.0734
  RMM-DIIS:  cpu time    0.1490: real time    0.1482
    ORTHCH:  cpu time    0.0070: real time    0.0077
       DOS:  cpu time    0.0010: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2690: real time    0.2771

 eigenvalue-minimisations  :    90
 total energy-change (2. order) :-0.1062290E-07  (-0.1794381E-06)
 number of electron     352.0000033 magnetization 
 augmentation part      -42.0671371 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11227.26703205
  -Hartree energ DENC   =     -3495.28173350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.55846263
  PAW double counting   =      5825.18872538    -5440.25472316
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1248.74188022
  atomic energy  EATOM  =     14440.52152418
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -368.91243401 eV

  energy without entropy =     -368.91243401  energy(sigma->0) =     -368.91243401


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




 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 -27.4134       2 -27.4137       3 -27.4098       4 -27.4117       5 -27.3300
       6 -27.3332       7 -27.3220       8 -27.3297       9 -27.3361      10 -27.3318
      11 -27.3412      12 -27.3416      13 -27.4097      14 -27.4029      15 -27.4133
      16 -27.4018      17 -27.8957      18 -27.8932      19 -27.8911      20 -27.8880
      21 -27.6353      22 -27.6289      23 -27.6284      24 -27.6298      25 -27.4114
      26 -27.4097      27 -27.4175      28 -27.4060      29 -88.1505      30 -88.1575
      31 -88.1529      32 -88.1479      33 -88.3682      34 -88.3631      35 -88.3706
      36 -88.3606      37 -87.9880      38 -87.9910      39 -87.9859      40 -87.9851
      41 -88.6338      42 -88.6375      43 -88.6395      44 -88.6316      45 -88.5887
      46 -88.5915      47 -88.5869      48 -88.5851      49 -88.5217      50 -88.5148
      51 -88.5092      52 -88.5172      53 -89.7547      54 -89.7634      55 -89.7647
      56 -89.7518      57 -88.8794      58 -88.8756      59 -88.8906      60 -88.8728
      61 -88.7349      62 -88.7265      63 -88.7307      64 -88.7263      65 -88.8515
      66 -88.8626      67 -88.8527      68 -88.8551      69 -88.4412      70 -88.4351
      71 -88.4336      72 -88.4330      73 -88.3523      74 -88.3425      75 -88.3510
      76 -88.3434      77 -88.4298      78 -88.4340      79 -88.4216      80 -88.4257
      81 -88.4551      82 -88.4551      83 -88.4641      84 -88.4482
 
 
 
 E-fermi :   1.9757     XC(G=0):  -8.1278     alpha+bet : -8.9960


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.6304      2.00000
      2     -13.5843      2.00000
      3     -13.5797      2.00000
      4     -13.5635      2.00000
      5     -12.9696      2.00000
      6     -12.9682      2.00000
      7     -12.9390      2.00000
      8     -12.9336      2.00000
      9     -12.9320      2.00000
     10     -12.9170      2.00000
     11     -12.9098      2.00000
     12     -12.8745      2.00000
     13     -10.8479      2.00000
     14     -10.8421      2.00000
     15     -10.8346      2.00000
     16     -10.8069      2.00000
     17     -10.5230      2.00000
     18     -10.4840      2.00000
     19     -10.4468      2.00000
     20     -10.4378      2.00000
     21     -10.4273      2.00000
     22     -10.3990      2.00000
     23     -10.3112      2.00000
     24     -10.2878      2.00000
     25     -10.2627      2.00000
     26     -10.2410      2.00000
     27     -10.2261      2.00000
     28     -10.2242      2.00000
     29     -10.2159      2.00000
     30     -10.1792      2.00000
     31     -10.0725      2.00000
     32     -10.0683      2.00000
     33     -10.0290      2.00000
     34     -10.0187      2.00000
     35     -10.0141      2.00000
     36     -10.0086      2.00000
     37      -9.9700      2.00000
     38      -9.9614      2.00000
     39      -9.9502      2.00000
     40      -9.9358      2.00000
     41      -9.9260      2.00000
     42      -9.9214      2.00000
     43      -9.8662      2.00000
     44      -9.8400      2.00000
     45      -6.7652      2.00000
     46      -6.7492      2.00000
     47      -6.7360      2.00000
     48      -6.5524      2.00000
     49      -6.1698      2.00000
     50      -5.8016      2.00000
     51      -5.7071      2.00000
     52      -5.6941      2.00000
     53      -5.6924      2.00000
     54      -5.6773      2.00000
     55      -5.6059      2.00000
     56      -5.5219      2.00000
     57      -3.8898      2.00000
     58      -3.8387      2.00000
     59      -3.8229      2.00000
     60      -3.7031      2.00000
     61      -3.4378      2.00000
     62      -3.2640      2.00000
     63      -3.2404      2.00000
     64      -3.1911      2.00000
     65      -3.1872      2.00000
     66      -3.0855      2.00000
     67      -3.0565      2.00000
     68      -3.0039      2.00000
     69      -2.9739      2.00000
     70      -2.8778      2.00000
     71      -2.8604      2.00000
     72      -2.7723      2.00000
     73      -2.7657      2.00000
     74      -2.7593      2.00000
     75      -2.6743      2.00000
     76      -2.6736      2.00000
     77      -2.6538      2.00000
     78      -2.5813      2.00000
     79      -2.5533      2.00000
     80      -2.5148      2.00000
     81      -2.4666      2.00000
     82      -2.4287      2.00000
     83      -2.4119      2.00000
     84      -2.3745      2.00000
     85      -2.3600      2.00000
     86      -2.3006      2.00000
     87      -2.2625      2.00000
     88      -2.2112      2.00000
     89      -2.2090      2.00000
     90      -2.0789      2.00000
     91      -2.0331      2.00000
     92      -2.0267      2.00000
     93      -1.1108      2.00000
     94      -1.0408      2.00000
     95      -0.8545      2.00000
     96      -0.8248      2.00000
     97      -0.7544      2.00000
     98      -0.7226      2.00000
     99      -0.7109      2.00000
    100      -0.6468      2.00000
    101      -0.6446      2.00000
    102      -0.6412      2.00000
    103      -0.5826      2.00000
    104      -0.4728      2.00000
    105      -0.4601      2.00000
    106      -0.4309      2.00000
    107      -0.3931      2.00000
    108      -0.3498      2.00000
    109      -0.3084      2.00000
    110      -0.2958      2.00000
    111      -0.2793      2.00000
    112      -0.1616      2.00000
    113      -0.1571      2.00000
    114      -0.1531      2.00000
    115      -0.1119      2.00000
    116      -0.0625      2.00000
    117      -0.0600      2.00000
    118      -0.0315      2.00000
    119      -0.0214      2.00000
    120      -0.0121      2.00000
    121       0.0609      2.00000
    122       0.0621      2.00000
    123       0.1575      2.00000
    124       0.2009      2.00000
    125       0.2026      2.00000
    126       0.2053      2.00000
    127       0.2735      2.00000
    128       0.2901      2.00000
    129       0.2958      2.00000
    130       0.3216      2.00000
    131       0.3463      2.00000
    132       0.3926      2.00000
    133       0.3997      2.00000
    134       0.4260      2.00000
    135       0.4711      2.00000
    136       0.4990      2.00000
    137       0.5149      2.00000
    138       0.5383      2.00000
    139       0.5407      2.00000
    140       0.5842      2.00000
    141       0.6005      2.00000
    142       0.6162      2.00000
    143       0.6645      2.00000
    144       0.6757      2.00000
    145       0.7087      2.00000
    146       0.7470      2.00000
    147       0.7709      2.00000
    148       0.7903      2.00000
    149       0.8044      2.00000
    150       0.8360      2.00000
    151       0.8925      2.00000
    152       0.9063      2.00000
    153       0.9575      2.00000
    154       1.0057      2.00000
    155       1.0243      2.00000
    156       1.0354      2.00000
    157       1.0397      2.00000
    158       1.0867      2.00000
    159       1.0995      2.00000
    160       1.1018      2.00000
    161       1.1264      2.00000
    162       1.1932      2.00000
    163       1.2107      2.00000
    164       1.2340      2.00000
    165       1.2857      2.00000
    166       1.3100      2.00000
    167       1.3391      2.00000
    168       1.3514      2.00000
    169       1.3859      2.00000
    170       1.4072      2.00000
    171       1.4495      2.00000
    172       1.5483      2.00000
    173       1.5609      2.00000
    174       1.5756      2.00000
    175       1.6866      2.00000
    176       1.7124      2.00000
    177       4.2249      0.00000
    178       4.2517      0.00000
    179       4.3838      0.00000
    180       4.5796      0.00000
    181       4.6008      0.00000
    182       4.6157      0.00000
    183       4.6441      0.00000
    184       4.9108      0.00000
    185       4.9461      0.00000
    186       5.0173      0.00000
    187       5.0393      0.00000
    188       5.1926      0.00000
    189       5.2177      0.00000
    190       5.2207      0.00000
    191       5.3484      0.00000
    192       5.3588      0.00000
    193       5.3620      0.00000
    194       5.6045      0.00000
    195       5.6091      0.00000
    196       5.6361      0.00000
    197       5.6950      0.00000
    198       5.8125      0.00000
    199       5.8308      0.00000
    200       5.8479      0.00000
    201       5.9520      0.00000
    202       5.9575      0.00000
    203       5.9749      0.00000
    204       5.9987      0.00000
    205       6.0091      0.00000
    206       6.1335      0.00000
    207       6.1475      0.00000
    208       6.2058      0.00000
    209       6.2473      0.00000
    210       6.2733      0.00000
    211       6.4354      0.00000
    212       6.4443      0.00000
    213       6.4902      0.00000
    214       6.5294      0.00000
    215       6.5622      0.00000
    216       6.6428      0.00000
    217       6.6501      0.00000
    218       6.8167      0.00000
    219       6.8430      0.00000
    220       6.8913      0.00000
    221       6.9515      0.00000
    222       6.9882      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  -0.062  -0.028  -0.001  -0.031
 -0.062   0.007   0.004  -0.000   0.004
 -0.028   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   0.072


------------------------ 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   0.231
  6        0.082   0.149   0.000   0.231
  7        0.082   0.149   0.000   0.232
  8        0.082   0.149   0.000   0.231
  9        0.077   0.136   0.000   0.213
 10        0.077   0.136   0.000   0.214
 11        0.077   0.136   0.000   0.213
 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   0.202
 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   0.116   0.000   0.184
 21        0.079   0.134   0.000   0.213
 22        0.079   0.135   0.000   0.214
 23        0.079   0.134   0.000   0.213
 24        0.079   0.134   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        0.980   1.382   0.000   2.362
 30        0.980   1.381   0.000   2.361
 31        0.980   1.383   0.000   2.363
 32        0.980   1.382   0.000   2.362
 33        0.980   1.379   0.000   2.358
 34        0.980   1.379   0.000   2.359
 35        0.980   1.379   0.000   2.359
 36        0.980   1.380   0.000   2.359
 37        0.972   1.378   0.000   2.350
 38        0.972   1.377   0.000   2.349
 39        0.972   1.378   0.000   2.350
 40        0.972   1.378   0.000   2.350
 41        1.343   2.424   0.000   3.767
 42        1.343   2.422   0.000   3.766
 43        1.343   2.424   0.000   3.768
 44        1.343   2.424   0.000   3.767
 45        1.337   2.450   0.000   3.786
 46        1.337   2.449   0.000   3.785
 47        1.337   2.450   0.000   3.787
 48        1.337   2.450   0.000   3.787
 49        1.349   2.428   0.000   3.777
 50        1.349   2.428   0.000   3.777
 51        1.349   2.427   0.000   3.776
 52        1.349   2.428   0.000   3.777
 53        1.366   2.349   0.000   3.715
 54        1.366   2.350   0.000   3.716
 55        1.366   2.351   0.000   3.717
 56        1.366   2.350   0.000   3.716
 57        1.340   2.427   0.000   3.767
 58        1.340   2.426   0.000   3.767
 59        1.340   2.429   0.000   3.769
 60        1.340   2.427   0.000   3.767
 61        1.339   2.435   0.000   3.775
 62        1.339   2.435   0.000   3.774
 63        1.339   2.435   0.000   3.774
 64        1.339   2.436   0.000   3.775
 65        1.339   2.437   0.000   3.776
 66        1.339   2.438   0.000   3.777
 67        1.339   2.438   0.000   3.777
 68        1.339   2.437   0.000   3.776
 69        1.334   2.444   0.000   3.778
 70        1.334   2.443   0.000   3.777
 71        1.334   2.444   0.000   3.777
 72        1.334   2.443   0.000   3.777
 73        1.337   2.453   0.000   3.789
 74        1.337   2.452   0.000   3.789
 75        1.337   2.454   0.000   3.790
 76        1.337   2.452   0.000   3.789
 77        1.343   2.433   0.000   3.776
 78        1.343   2.432   0.000   3.775
 79        1.343   2.432   0.000   3.775
 80        1.343   2.432   0.000   3.775
 81        1.339   2.431   0.000   3.769
 82        1.339   2.430   0.000   3.768
 83        1.338   2.432   0.000   3.770
 84        1.339   2.430   0.000   3.768
------------------------------------------------
tot       72.899 127.078   0.000 199.977
 
    CHARGE:  cpu time    0.0240: real time    0.0239
    FORLOC:  cpu time    0.0210: real time    0.0211
    FORNL :  cpu time    0.1600: real time    0.1600
    FORCOR:  cpu time    0.0550: real time    0.0547
    FORHAR:  cpu time    0.0280: real time    0.0279
    MIXING:  cpu time    0.0030: real time    0.0026
    OFIELD:  cpu time    0.0000: real time    0.0001

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      280.00
  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
 -----------------------------------------------------------------------------------------------
   -.564E+01 -.466E+01 0.960E+00   0.521E+01 0.428E+01 -.942E+00   0.405E+00 0.368E+00 0.847E-02   -.162E-03 0.262E-04 0.791E-04
   -.554E+01 -.465E+01 0.946E+00   0.513E+01 0.427E+01 -.935E+00   0.383E+00 0.377E+00 0.148E-01   -.145E-03 0.794E-04 0.107E-03
   0.557E+01 0.470E+01 -.963E+00   -.515E+01 -.431E+01 0.944E+00   -.386E+00 -.386E+00 -.824E-02   0.160E-03 -.107E-04 -.880E-04
   0.564E+01 0.470E+01 -.990E+00   -.522E+01 -.431E+01 0.975E+00   -.401E+00 -.382E+00 -.654E-02   0.140E-03 0.118E-04 -.625E-04
   -.473E+01 0.137E+01 0.846E+00   0.452E+01 -.150E+01 -.109E+01   0.213E+00 0.139E+00 0.276E+00   -.155E-03 0.249E-04 -.135E-03
   -.476E+01 0.145E+01 0.862E+00   0.454E+01 -.157E+01 -.110E+01   0.221E+00 0.118E+00 0.269E+00   -.103E-03 0.298E-04 -.607E-04
   0.478E+01 -.136E+01 -.824E+00   -.455E+01 0.149E+01 0.107E+01   -.227E+00 -.136E+00 -.270E+00   0.137E-03 -.569E-04 0.763E-04
   0.470E+01 -.144E+01 -.870E+00   -.448E+01 0.157E+01 0.111E+01   -.214E+00 -.124E+00 -.266E+00   0.156E-03 -.901E-04 0.107E-03
   -.382E+01 -.352E+01 -.441E+01   0.378E+01 0.338E+01 0.448E+01   0.370E-01 0.143E+00 -.208E-01   0.974E-04 -.789E-04 -.131E-03
   -.386E+01 -.364E+01 -.448E+01   0.382E+01 0.348E+01 0.453E+01   0.388E-01 0.169E+00 -.565E-02   0.118E-03 -.879E-04 -.105E-03
   0.380E+01 0.345E+01 0.442E+01   -.377E+01 -.331E+01 -.448E+01   -.259E-01 -.133E+00 0.207E-01   -.138E-03 0.779E-04 0.191E-03
   0.387E+01 0.353E+01 0.443E+01   -.383E+01 -.338E+01 -.449E+01   -.438E-01 -.152E+00 0.157E-01   -.181E-03 0.243E-04 0.132E-03
   0.541E+01 -.176E+00 -.496E+00   -.502E+01 0.257E+00 0.445E+00   -.399E+00 -.525E-01 0.106E+00   -.230E-04 0.260E-04 0.129E-03
   0.540E+01 -.125E+00 -.423E+00   -.501E+01 0.210E+00 0.382E+00   -.396E+00 -.623E-01 0.885E-01   -.296E-04 -.206E-04 0.920E-04
   -.525E+01 0.256E-01 0.459E+00   0.488E+01 -.113E+00 -.408E+00   0.369E+00 0.818E-01 -.981E-01   0.141E-04 0.615E-04 -.116E-03
   -.541E+01 0.198E+00 0.459E+00   0.502E+01 -.281E+00 -.414E+00   0.401E+00 0.475E-01 -.952E-01   -.326E-05 0.357E-05 -.111E-03
   -.236E+01 0.271E+01 -.158E+01   0.255E+01 -.253E+01 0.170E+01   -.171E+00 -.208E+00 -.663E-01   0.186E-03 -.965E-04 0.896E-04
   -.248E+01 0.274E+01 -.131E+01   0.265E+01 -.256E+01 0.144E+01   -.147E+00 -.217E+00 -.111E+00   0.212E-03 -.112E-03 0.375E-04
   0.238E+01 -.278E+01 0.142E+01   -.256E+01 0.261E+01 -.154E+01   0.166E+00 0.215E+00 0.907E-01   -.183E-03 0.920E-04 -.628E-04
   0.246E+01 -.276E+01 0.139E+01   -.263E+01 0.257E+01 -.152E+01   0.139E+00 0.214E+00 0.101E+00   -.150E-03 0.748E-04 -.938E-04
   -.105E+01 -.499E+01 0.343E+01   0.539E+00 0.482E+01 -.327E+01   0.546E+00 0.242E+00 -.142E+00   -.825E-04 -.578E-04 0.968E-05
   -.106E+01 -.497E+01 0.337E+01   0.548E+00 0.479E+01 -.323E+01   0.542E+00 0.248E+00 -.130E+00   -.141E-03 -.631E-04 -.400E-04
   0.102E+01 0.497E+01 -.341E+01   -.513E+00 -.478E+01 0.326E+01   -.536E+00 -.247E+00 0.142E+00   0.145E-03 0.581E-04 0.407E-04
   0.972E+00 0.501E+01 -.349E+01   -.475E+00 -.484E+01 0.334E+01   -.518E+00 -.241E+00 0.150E+00   0.139E-03 -.285E-05 0.157E-04
   -.290E+01 -.850E+00 0.458E+01   0.295E+01 0.872E+00 -.409E+01   -.452E-01 0.271E-01 -.511E+00   0.181E-03 0.270E-04 -.400E-05
   -.275E+01 -.944E+00 0.447E+01   0.281E+01 0.959E+00 -.399E+01   -.699E-01 0.400E-01 -.487E+00   0.200E-03 0.397E-04 -.866E-05
   0.284E+01 0.922E+00 -.457E+01   -.290E+01 -.942E+00 0.408E+01   0.542E-01 -.364E-01 0.511E+00   -.196E-03 -.575E-04 -.690E-04
   0.285E+01 0.921E+00 -.457E+01   -.290E+01 -.937E+00 0.408E+01   0.502E-01 -.383E-01 0.515E+00   -.195E-03 -.892E-05 -.209E-04
   0.275E+02 -.990E+01 -.495E+01   -.300E+02 0.118E+02 0.513E+01   0.255E+01 -.197E+01 -.178E+00   -.125E-02 0.130E-02 -.453E-03
   0.278E+02 -.100E+02 -.490E+01   -.304E+02 0.119E+02 0.506E+01   0.252E+01 -.194E+01 -.135E+00   -.104E-02 0.109E-02 -.861E-03
   -.274E+02 0.995E+01 0.490E+01   0.300E+02 -.119E+02 -.508E+01   -.259E+01 0.198E+01 0.148E+00   0.161E-02 -.131E-02 0.978E-03
   -.276E+02 0.105E+02 0.472E+01   0.302E+02 -.124E+02 -.488E+01   -.255E+01 0.184E+01 0.161E+00   0.130E-02 0.434E-03 0.630E-03
   -.120E+02 -.929E+01 -.124E+02   0.131E+02 0.943E+01 0.136E+02   -.110E+01 -.225E+00 -.111E+01   0.753E-03 0.459E-03 -.352E-03
   -.123E+02 -.921E+01 -.125E+02   0.135E+02 0.938E+01 0.136E+02   -.109E+01 -.227E+00 -.106E+01   0.805E-03 0.125E-02 -.742E-03
   0.119E+02 0.976E+01 0.127E+02   -.131E+02 -.987E+01 -.139E+02   0.114E+01 0.104E+00 0.101E+01   -.109E-02 -.565E-03 0.978E-03
   0.123E+02 0.931E+01 0.123E+02   -.134E+02 -.945E+01 -.135E+02   0.108E+01 0.216E+00 0.111E+01   -.947E-04 -.332E-03 0.510E-04
   0.156E+02 0.494E+00 -.101E+02   -.156E+02 -.369E+00 0.958E+01   -.148E+00 -.120E+00 0.577E+00   -.113E-02 0.932E-04 -.858E-03
   0.157E+02 0.961E+00 -.100E+02   -.156E+02 -.797E+00 0.953E+01   -.158E+00 -.222E+00 0.547E+00   -.102E-02 0.113E-02 -.173E-03
   -.156E+02 -.634E+00 0.101E+02   0.155E+02 0.476E+00 -.962E+01   0.861E-01 0.187E+00 -.564E+00   0.114E-02 -.102E-02 0.152E-03
   -.158E+02 -.110E+01 0.102E+02   0.157E+02 0.940E+00 -.972E+01   0.156E+00 0.245E+00 -.573E+00   0.808E-03 -.135E-02 0.620E-03
   0.721E+02 0.477E+02 0.636E+02   -.733E+02 -.502E+02 -.647E+02   0.123E+01 0.253E+01 0.112E+01   -.766E-03 0.104E-02 -.911E-03
   0.719E+02 0.475E+02 0.636E+02   -.731E+02 -.500E+02 -.647E+02   0.123E+01 0.257E+01 0.114E+01   -.108E-02 0.836E-03 -.996E-03
   -.722E+02 -.479E+02 -.640E+02   0.734E+02 0.503E+02 0.651E+02   -.119E+01 -.252E+01 -.111E+01   0.113E-02 -.101E-02 0.826E-03
   -.721E+02 -.479E+02 -.639E+02   0.733E+02 0.504E+02 0.650E+02   -.121E+01 -.253E+01 -.108E+01   0.660E-03 -.940E-03 0.225E-03
   0.421E+02 0.538E+01 -.754E+02   -.428E+02 -.535E+01 0.787E+02   0.698E+00 -.830E-01 -.321E+01   -.186E-02 0.972E-03 0.112E-02
   0.420E+02 0.526E+01 -.749E+02   -.427E+02 -.523E+01 0.782E+02   0.718E+00 -.749E-01 -.328E+01   -.144E-02 0.672E-03 0.135E-02
   -.421E+02 -.534E+01 0.755E+02   0.428E+02 0.531E+01 -.787E+02   -.714E+00 0.923E-01 0.322E+01   0.151E-02 -.927E-03 -.154E-02
   -.421E+02 -.516E+01 0.754E+02   0.428E+02 0.514E+01 -.786E+02   -.694E+00 0.434E-01 0.321E+01   0.105E-02 0.535E-03 -.671E-03
   0.477E+02 -.975E+02 0.268E+02   -.486E+02 0.995E+02 -.284E+02   0.810E+00 -.198E+01 0.161E+01   -.725E-03 -.115E-02 -.650E-03
   0.478E+02 -.978E+02 0.269E+02   -.486E+02 0.998E+02 -.285E+02   0.823E+00 -.192E+01 0.162E+01   -.138E-02 -.119E-02 -.138E-03
   -.477E+02 0.973E+02 -.267E+02   0.486E+02 -.993E+02 0.283E+02   -.823E+00 0.200E+01 -.163E+01   0.157E-02 0.207E-03 0.162E-02
   -.477E+02 0.980E+02 -.269E+02   0.486E+02 -.999E+02 0.285E+02   -.822E+00 0.191E+01 -.160E+01   0.138E-02 0.103E-02 0.110E-02
   -.564E+01 0.598E+02 0.528E+02   0.569E+01 -.641E+02 -.564E+02   -.668E-01 0.431E+01 0.365E+01   0.435E-04 0.587E-03 -.425E-03
   -.537E+01 0.596E+02 0.529E+02   0.541E+01 -.640E+02 -.565E+02   -.781E-01 0.430E+01 0.363E+01   0.117E-03 0.114E-02 -.129E-02
   0.515E+01 -.597E+02 -.529E+02   -.518E+01 0.640E+02 0.565E+02   0.714E-01 -.430E+01 -.363E+01   -.204E-03 -.100E-02 0.145E-02
   0.533E+01 -.597E+02 -.530E+02   -.538E+01 0.641E+02 0.566E+02   0.786E-01 -.431E+01 -.363E+01   0.312E-03 0.207E-03 0.695E-03
   -.914E+02 0.454E+02 0.322E+02   0.936E+02 -.471E+02 -.336E+02   -.215E+01 0.168E+01 0.141E+01   0.101E-02 0.452E-03 0.154E-03
   -.916E+02 0.455E+02 0.320E+02   0.937E+02 -.472E+02 -.334E+02   -.215E+01 0.167E+01 0.139E+01   0.164E-02 0.130E-02 -.559E-03
   0.920E+02 -.457E+02 -.324E+02   -.942E+02 0.474E+02 0.338E+02   0.209E+01 -.162E+01 -.136E+01   -.469E-03 -.180E-02 0.185E-03
   0.915E+02 -.455E+02 -.320E+02   -.937E+02 0.471E+02 0.334E+02   0.215E+01 -.166E+01 -.140E+01   -.122E-02 -.457E-04 0.291E-03
   0.502E+01 0.574E+01 -.102E+03   -.474E+01 -.608E+01 0.105E+03   -.251E+00 0.363E+00 -.330E+01   0.226E-03 0.102E-02 0.772E-03
   0.474E+01 0.557E+01 -.102E+03   -.446E+01 -.590E+01 0.105E+03   -.244E+00 0.330E+00 -.332E+01   -.503E-04 0.142E-02 0.150E-02
   -.506E+01 -.528E+01 0.102E+03   0.478E+01 0.560E+01 -.105E+03   0.247E+00 -.335E+00 0.335E+01   -.386E-03 -.158E-03 -.194E-02
   -.488E+01 -.568E+01 0.102E+03   0.460E+01 0.599E+01 -.105E+03   0.246E+00 -.320E+00 0.328E+01   0.191E-03 -.283E-03 -.103E-02
   -.781E+01 -.915E+02 0.989E+01   0.714E+01 0.945E+02 -.106E+02   0.686E+00 -.288E+01 0.632E+00   -.601E-03 -.128E-02 -.124E-04
   -.756E+01 -.913E+02 0.997E+01   0.689E+01 0.943E+02 -.106E+02   0.678E+00 -.289E+01 0.658E+00   0.501E-03 -.181E-02 0.116E-03
   0.774E+01 0.914E+02 -.994E+01   -.707E+01 -.943E+02 0.106E+02   -.691E+00 0.288E+01 -.649E+00   0.862E-03 0.113E-02 -.419E-03
   0.766E+01 0.911E+02 -.970E+01   -.698E+01 -.941E+02 0.104E+02   -.686E+00 0.294E+01 -.666E+00   0.296E-03 0.292E-03 0.311E-03
   0.211E+02 0.757E+00 -.931E+02   -.218E+02 -.106E+01 0.962E+02   0.673E+00 0.299E+00 -.312E+01   -.969E-03 0.479E-03 -.165E-03
   0.211E+02 0.875E+00 -.929E+02   -.217E+02 -.118E+01 0.960E+02   0.678E+00 0.304E+00 -.316E+01   -.126E-02 0.131E-02 -.120E-03
   -.209E+02 -.801E+00 0.932E+02   0.216E+02 0.112E+01 -.963E+02   -.638E+00 -.318E+00 0.311E+01   0.126E-02 -.149E-02 -.196E-03
   -.212E+02 -.113E+01 0.930E+02   0.218E+02 0.144E+01 -.961E+02   -.676E+00 -.310E+00 0.315E+01   0.831E-03 -.175E-02 -.387E-03
   0.795E+01 -.932E+02 0.521E+01   -.734E+01 0.961E+02 -.567E+01   -.657E+00 -.284E+01 0.467E+00   -.118E-02 -.900E-03 0.502E-04
   0.787E+01 -.931E+02 0.515E+01   -.725E+01 0.960E+02 -.561E+01   -.662E+00 -.288E+01 0.496E+00   -.135E-02 -.760E-04 -.345E-03
   -.789E+01 0.936E+02 -.534E+01   0.727E+01 -.964E+02 0.579E+01   0.655E+00 0.280E+01 -.463E+00   0.791E-03 0.168E-02 -.466E-03
   -.765E+01 0.934E+02 -.516E+01   0.703E+01 -.963E+02 0.562E+01   0.663E+00 0.284E+01 -.490E+00   0.109E-02 0.836E-03 -.204E-03
   -.801E+02 0.572E+02 0.434E+02   0.816E+02 -.584E+02 -.445E+02   -.151E+01 0.107E+01 0.108E+01   -.161E-02 -.118E-03 -.698E-04
   -.796E+02 0.572E+02 0.431E+02   0.811E+02 -.584E+02 -.442E+02   -.154E+01 0.110E+01 0.111E+01   -.784E-03 0.601E-03 0.341E-03
   0.799E+02 -.571E+02 -.431E+02   -.814E+02 0.582E+02 0.442E+02   0.155E+01 -.109E+01 -.109E+01   0.696E-03 0.935E-04 0.402E-03
   0.798E+02 -.574E+02 -.432E+02   -.813E+02 0.586E+02 0.443E+02   0.151E+01 -.110E+01 -.111E+01   0.101E-02 -.853E-03 0.556E-03
   0.913E+02 0.191E+02 0.437E+02   -.933E+02 -.191E+02 -.457E+02   0.198E+01 -.653E-01 0.206E+01   0.778E-03 0.910E-03 -.479E-03
   0.907E+02 0.190E+02 0.435E+02   -.928E+02 -.189E+02 -.456E+02   0.204E+01 -.388E-01 0.207E+01   -.151E-03 0.111E-02 0.501E-04
   -.913E+02 -.192E+02 -.438E+02   0.933E+02 0.192E+02 0.459E+02   -.195E+01 0.650E-01 -.205E+01   -.762E-03 -.173E-02 -.441E-03
   -.910E+02 -.192E+02 -.435E+02   0.930E+02 0.192E+02 0.455E+02   -.201E+01 0.394E-01 -.208E+01   -.111E-03 -.135E-02 0.317E-03
 -----------------------------------------------------------------------------------------------
   0.181E-01 0.442E-01 -.493E-01   0.256E-12 0.284E-13 0.355E-13   -.221E-01 -.433E-01 0.478E-01   0.140E-02 0.109E-02 -.407E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92806      5.45781      8.32180        -0.019042     -0.010815      0.026939
      6.15235     11.36319      6.91271        -0.028815     -0.006475      0.025801
      7.97513      0.40100     -2.16674         0.029372      0.004181     -0.026837
      9.19901      6.30919     -3.57850         0.019075      0.005962     -0.021670
      5.09168      2.80304     -1.22231         0.002716      0.008939      0.027679
      6.31413      8.71876     -2.63419         0.003103     -0.004348      0.028626
      7.81801      3.04780      7.37642        -0.003912     -0.013244     -0.025099
      9.03280      8.95402      5.96662         0.001957      0.002760     -0.023212
     10.28663      2.83568     -1.12165        -0.002330      0.000846      0.048286
     11.50792      8.73868     -2.53177         0.004145      0.015254      0.049791
      2.61605      3.01300      7.27787         0.004316      0.009487     -0.041853
      3.84109      8.92733      5.86421        -0.006679     -0.002471     -0.047508
      0.52052      0.94724      9.13163        -0.011111      0.028743      0.055208
      1.74133      6.85906      7.72258        -0.010204      0.022400      0.047398
     12.39136      4.89943     -2.98007        -0.006971     -0.005790     -0.047293
     13.60619     10.81773     -4.38665         0.011813     -0.035072     -0.050398
      8.37982      1.72072      4.74411         0.012526     -0.032601      0.046634
      9.59984      7.62793      3.34427         0.027851     -0.034892      0.022354
      4.52232      4.12580      1.40401        -0.013382      0.039334     -0.032105
      5.75193     10.03328     -0.00458        -0.029330      0.030986     -0.028174
      4.36108      1.65748      4.26882         0.037637      0.069429      0.015102
      5.58376      7.57249      2.85648         0.030365      0.065186      0.012716
      8.54142      4.18848      1.88658        -0.027272     -0.064986     -0.013422
      9.75925     10.10603      0.47276        -0.021404     -0.068651     -0.003807
     10.96453      4.16589      5.69875         0.003788      0.049007     -0.019611
     12.19294     10.07491      4.28557        -0.007698      0.054899     -0.003973
      1.93741      1.69072      0.45509        -0.001561     -0.056456      0.016009
      3.15743      7.60119     -0.95819        -0.001235     -0.054734      0.020479
      3.61804      5.60516      4.48139         0.027959     -0.067299     -0.000089
      4.83731     11.51579      3.07015         0.001050     -0.061721      0.025959
      9.28922      0.24596      1.67573        -0.022042      0.061443     -0.033334
     10.51030      6.15736      0.26339        -0.027460      0.011954     -0.006743
      7.28457      5.64884      5.11395        -0.008946     -0.089718      0.081965
      8.50389     11.55662      3.70097         0.016749     -0.059496      0.119762
      5.62141      0.20747      1.04481         0.024433     -0.009190     -0.153144
      6.84325      6.11335     -0.36811        -0.009020      0.072222     -0.090227
      2.73398      4.08885     10.08878        -0.061123      0.004966      0.025242
      3.95490     10.00054      8.67744        -0.078139     -0.056805      0.046603
     10.17543      1.76162     -3.93186        -0.008974      0.028011     -0.046661
     11.39241      7.67040     -5.34395         0.075285      0.082066     -0.042352
      2.76618      4.26724      3.19862         0.020149      0.046557      0.010619
      3.98784     10.17498      1.78693         0.024000      0.081459      0.025156
     10.13725      1.58467      2.95821        -0.003098     -0.047458      0.000850
     11.36089      7.49513      1.54403        -0.013252     -0.049281      0.012069
      3.18653      5.32448      6.43683         0.008925     -0.052750      0.008883
      4.40421     11.23547      5.02823         0.025926     -0.046907     -0.035426
      9.72336      0.52747     -0.27936        -0.023228      0.058130     -0.006912
     10.94169      6.44049     -1.69184        -0.002116      0.021507     -0.016254
      2.21515      1.60908      5.32129        -0.013953      0.003080     -0.021155
      3.43567      7.51634      3.90680        -0.008839      0.044649     -0.013228
     10.69046      4.24192      0.83555         0.007101      0.013609      0.004907
     11.91122     10.15523     -0.57607         0.004103     -0.050300      0.028685
      5.61256      4.80662      4.02847        -0.020072     -0.016809      0.059514
      6.83173     10.71846      2.61876        -0.032121     -0.039778      0.036638
      7.29315      1.04462      2.12620         0.040982      0.036759     -0.039232
      8.51484      6.95313      0.71390         0.029775      0.038074     -0.029860
      8.73864      4.45910      4.29823         0.031057      0.032088     -0.017794
      9.95731     10.36562      2.88754         0.026035      0.026827     -0.023225
      4.17000      1.39487      1.85567        -0.078942      0.010609      0.044987
      5.39036      7.30475      0.44653        -0.034398     -0.026163      0.013301
      7.13012      5.38111      7.11530         0.027221      0.025990     -0.055295
      8.34749     11.29326      5.70355         0.039394      0.006879     -0.062072
      5.77658      0.46786     -0.95963        -0.031331     -0.015989      0.083341
      6.99859      6.37728     -2.36875        -0.032375     -0.005678      0.031359
      6.17947      1.70066      5.96682         0.015170      0.046942     -0.027278
      7.39869      7.61360      4.55544         0.012982      0.038645     -0.013047
      6.72585      4.14914      0.19012        -0.019506     -0.050597      0.020447
      7.94666     10.06023     -1.21994        -0.011322     -0.007106      0.004583
      2.85778      3.81171     -0.53363         0.044212     -0.002445     -0.006553
      4.08015      9.72173     -1.94333         0.049180      0.004500     -0.041693
     10.04536      2.04173      6.69069        -0.031618      0.000377      0.007931
     11.26777      7.95026      5.27739        -0.044364      0.003377      0.030130
      1.75615      0.19714     11.16114        -0.038582      0.039224      0.006888
      2.97660      6.10837      9.74656        -0.041460      0.016098      0.029601
     11.15056      5.65511     -5.00499         0.037534     -0.074106     -0.006470
     12.37263     11.56498     -6.41323         0.040874     -0.041688     -0.025668
      4.29875      3.12218      9.15058        -0.007261     -0.084051     -0.017526
      5.51951      9.03067      7.73671        -0.029046     -0.067552      0.002455
      8.60647      2.72839     -2.99381         0.036946      0.076203      0.006458
      9.82765      8.63958     -4.40393         0.016199      0.072676     -0.000388
      0.99372      3.47403      9.16473        -0.054508     -0.025509      0.011312
      2.21176      9.38347      7.75373        -0.006849     -0.010240      0.015971
     11.91295      2.37856     -3.00905         0.077684      0.028205      0.004545
     13.13299      8.28919     -4.41838         0.032713      0.010527     -0.028178
 -----------------------------------------------------------------------------------
    total drift:                               -0.002590      0.001894     -0.001582


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -368.91243401 eV

  energy  without entropy=     -368.91243401  energy(sigma->0) =     -368.91243401
 
 d Force = 0.2170897E-02[ 0.196E-02, 0.238E-02]  d Energy = 0.2149898E-02 0.210E-04
 d Force = 0.3827783E+00[ 0.381E+00, 0.384E+00]  d Ewald  = 0.3827785E+00-0.128E-06


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


    POTLOK:  cpu time    0.0410: real time    0.0416


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.155352    0.065050
  FORCE total and by dimension    0.596189    0.153144
  Stress total and by dimension    0.000000    0.000000

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -368.912434  see above
  kinetic energy EKIN   =         0.016979
  kin. lattice  EKIN_LAT=         0.000000  (temperature    1.58 K)
  nose potential ES     =        -0.158846
  nose kinetic   EPS    =         0.122913
  ---------------------------------------------------
  total energy   ETOTAL =      -368.931388 eV

  maximum distance moved by ions :      0.31E-03


 mean value of Nose-termostat <S>:     0.958 mean value of <T> :     1.583
 mean temperature <T/S>/<1/S>  :     1.583

    WAVPRE:  cpu time    0.0580: real time    0.0583
 FEWALD executed in parallel
    FEWALD:  cpu time    0.0030: real time    0.0024

 real space projection operators:
  total allocation   :       9068.29 KBytes
  max/ min on nodes  :       2267.46       2266.57

    ORTHCH:  cpu time    0.0500: real time    0.0500
 Prediction of Wavefunctions ALPHA= 2.013 BETA=-1.017
     LOOP+:  cpu time    1.8427: real time    1.9753


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


    POTLOK:  cpu time    0.0310: real time    0.0338
    SETDIJ:  cpu time    0.0060: real time    0.0048
     EDDAV:  cpu time    0.3609: real time    0.3610
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0250: real time    0.0257
    MIXING:  cpu time    0.0020: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.4289: real time    0.4297

 eigenvalue-minimisations  :   300
 total energy-change (2. order) :-0.2510246E-02  (-0.3254699E-05)
 number of electron     352.0000034 magnetization 
 augmentation part      -42.0671535 magnetization 

 Broyden mixing:
  rms(total) = 0.35511E-03    rms(broyden)= 0.35490E-03
  rms(prec ) = 0.51989E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11227.70758245
  -Hartree energ DENC   =     -3494.90578547
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.54873173
  PAW double counting   =      5825.06292062    -5440.12728306
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1248.67169251
  atomic energy  EATOM  =     14440.52152418
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -368.91494425 eV

  energy without entropy =     -368.91494425  energy(sigma->0) =     -368.91494425


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




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


    POTLOK:  cpu time    0.0330: real time    0.0333
    SETDIJ:  cpu time    0.0050: real time    0.0048
    EDDIAG:  cpu time    0.0730: real time    0.0726
  RMM-DIIS:  cpu time    0.1910: real time    0.1906
    ORTHCH:  cpu time    0.0070: real time    0.0077
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0250: real time    0.0259
    MIXING:  cpu time    0.0030: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.3389: real time    0.3480

 eigenvalue-minimisations  :   261
 total energy-change (2. order) :-0.9186489E-05  (-0.1002857E-04)
 number of electron     352.0000034 magnetization 
 augmentation part      -42.0671746 magnetization 

 Broyden mixing:
  rms(total) = 0.26930E-03    rms(broyden)= 0.26918E-03
  rms(prec ) = 0.38082E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5914
  3.2200  2.6963  2.6963  2.1629  2.1629  0.4926  1.7074  1.1082  1.1082  1.4672
  1.3567  1.3567  0.8536  0.8536  1.1102  1.1102

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11227.70758245
  -Hartree energ DENC   =     -3494.89963599
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.54885398
  PAW double counting   =      5825.06142631    -5440.12574827
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1248.67801392
  atomic energy  EATOM  =     14440.52152418
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -368.91495343 eV

  energy without entropy =     -368.91495343  energy(sigma->0) =     -368.91495343


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




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


    POTLOK:  cpu time    0.0330: real time    0.0336
    SETDIJ:  cpu time    0.0060: real time    0.0048
    EDDIAG:  cpu time    0.0720: real time    0.0724
  RMM-DIIS:  cpu time    0.1620: real time    0.1621
    ORTHCH:  cpu time    0.0080: real time    0.0077
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0260: real time    0.0258
    MIXING:  cpu time    0.0030: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.3110: real time    0.3198

 eigenvalue-minimisations  :   170
 total energy-change (2. order) :-0.1269960E-05  (-0.1559889E-05)
 number of electron     352.0000034 magnetization 
 augmentation part      -42.0671487 magnetization 

 Broyden mixing:
  rms(total) = 0.21114E-03    rms(broyden)= 0.21110E-03
  rms(prec ) = 0.28209E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5806
  3.2364  2.6935  2.6935  2.1934  2.1722  0.8997  0.8997  1.1430  1.1430  1.5217
  1.5217  1.3951  1.3951  0.8531  0.8531  1.1275  1.1275

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11227.70758245
  -Hartree energ DENC   =     -3494.90207582
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.54894243
  PAW double counting   =      5825.06566968    -5440.13002488
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1248.67563057
  atomic energy  EATOM  =     14440.52152418
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -368.91495470 eV

  energy without entropy =     -368.91495470  energy(sigma->0) =     -368.91495470


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




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


    POTLOK:  cpu time    0.0330: real time    0.0335
    SETDIJ:  cpu time    0.0050: real time    0.0048
    EDDIAG:  cpu time    0.0730: real time    0.0724
  RMM-DIIS:  cpu time    0.1390: real time    0.1391
    ORTHCH:  cpu time    0.0080: real time    0.0077
       DOS:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2590: real time    0.2676

 eigenvalue-minimisations  :    65
 total energy-change (2. order) :-0.1566514E-07  (-0.1421735E-07)
 number of electron     352.0000034 magnetization 
 augmentation part      -42.0671487 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11227.70758245
  -Hartree energ DENC   =     -3494.90935597
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.54933852
  PAW double counting   =      5825.08002009    -5440.14451343
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1248.66860837
  atomic energy  EATOM  =     14440.52152418
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -368.91495472 eV

  energy without entropy =     -368.91495472  energy(sigma->0) =     -368.91495472


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




 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 -27.4140       2 -27.4146       3 -27.4097       4 -27.4119       5 -27.3309
       6 -27.3349       7 -27.3209       8 -27.3305       9 -27.3336      10 -27.3281
      11 -27.3397      12 -27.3402      13 -27.4108      14 -27.4023      15 -27.4148
      16 -27.4011      17 -27.8967      18 -27.8936      19 -27.8908      20 -27.8873
      21 -27.6359      22 -27.6281      23 -27.6278      24 -27.6294      25 -27.4124
      26 -27.4105      27 -27.4198      28 -27.4060      29 -88.1499      30 -88.1584
      31 -88.1529      32 -88.1467      33 -88.3689      34 -88.3625      35 -88.3718
      36 -88.3596      37 -87.9880      38 -87.9918      39 -87.9855      40 -87.9845
      41 -88.6339      42 -88.6385      43 -88.6410      44 -88.6312      45 -88.5890
      46 -88.5923      47 -88.5871      48 -88.5846      49 -88.5212      50 -88.5130
      51 -88.5064      52 -88.5161      53 -89.7535      54 -89.7637      55 -89.7654
      56 -89.7500      57 -88.8789      58 -88.8741      59 -88.8919      60 -88.8708
      61 -88.7378      62 -88.7279      63 -88.7333      64 -88.7276      65 -88.8500
      66 -88.8631      67 -88.8514      68 -88.8548      69 -88.4446      70 -88.4375
      71 -88.4357      72 -88.4349      73 -88.3537      74 -88.3420      75 -88.3519
      76 -88.3432      77 -88.4277      78 -88.4326      79 -88.4179      80 -88.4226
      81 -88.4550      82 -88.4549      83 -88.4654      84 -88.4467
 
 
 
 E-fermi :   1.9791     XC(G=0):  -8.1279     alpha+bet : -8.9960


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.6298      2.00000
      2     -13.5841      2.00000
      3     -13.5785      2.00000
      4     -13.5623      2.00000
      5     -12.9690      2.00000
      6     -12.9673      2.00000
      7     -12.9391      2.00000
      8     -12.9326      2.00000
      9     -12.9307      2.00000
     10     -12.9171      2.00000
     11     -12.9084      2.00000
     12     -12.8739      2.00000
     13     -10.8475      2.00000
     14     -10.8426      2.00000
     15     -10.8338      2.00000
     16     -10.8062      2.00000
     17     -10.5220      2.00000
     18     -10.4829      2.00000
     19     -10.4478      2.00000
     20     -10.4360      2.00000
     21     -10.4250      2.00000
     22     -10.4000      2.00000
     23     -10.3124      2.00000
     24     -10.2902      2.00000
     25     -10.2618      2.00000
     26     -10.2426      2.00000
     27     -10.2270      2.00000
     28     -10.2248      2.00000
     29     -10.2148      2.00000
     30     -10.1800      2.00000
     31     -10.0711      2.00000
     32     -10.0672      2.00000
     33     -10.0322      2.00000
     34     -10.0218      2.00000
     35     -10.0158      2.00000
     36     -10.0098      2.00000
     37      -9.9703      2.00000
     38      -9.9615      2.00000
     39      -9.9467      2.00000
     40      -9.9323      2.00000
     41      -9.9221      2.00000
     42      -9.9171      2.00000
     43      -9.8657      2.00000
     44      -9.8402      2.00000
     45      -6.7654      2.00000
     46      -6.7490      2.00000
     47      -6.7357      2.00000
     48      -6.5523      2.00000
     49      -6.1699      2.00000
     50      -5.8018      2.00000
     51      -5.7072      2.00000
     52      -5.6946      2.00000
     53      -5.6925      2.00000
     54      -5.6774      2.00000
     55      -5.6060      2.00000
     56      -5.5219      2.00000
     57      -3.8898      2.00000
     58      -3.8385      2.00000
     59      -3.8225      2.00000
     60      -3.7028      2.00000
     61      -3.4379      2.00000
     62      -3.2638      2.00000
     63      -3.2397      2.00000
     64      -3.1906      2.00000
     65      -3.1866      2.00000
     66      -3.0851      2.00000
     67      -3.0562      2.00000
     68      -3.0038      2.00000
     69      -2.9731      2.00000
     70      -2.8782      2.00000
     71      -2.8600      2.00000
     72      -2.7722      2.00000
     73      -2.7655      2.00000
     74      -2.7592      2.00000
     75      -2.6739      2.00000
     76      -2.6736      2.00000
     77      -2.6530      2.00000
     78      -2.5804      2.00000
     79      -2.5532      2.00000
     80      -2.5145      2.00000
     81      -2.4662      2.00000
     82      -2.4282      2.00000
     83      -2.4113      2.00000
     84      -2.3739      2.00000
     85      -2.3599      2.00000
     86      -2.3007      2.00000
     87      -2.2618      2.00000
     88      -2.2109      2.00000
     89      -2.2086      2.00000
     90      -2.0790      2.00000
     91      -2.0338      2.00000
     92      -2.0260      2.00000
     93      -1.1105      2.00000
     94      -1.0404      2.00000
     95      -0.8543      2.00000
     96      -0.8251      2.00000
     97      -0.7542      2.00000
     98      -0.7225      2.00000
     99      -0.7102      2.00000
    100      -0.6466      2.00000
    101      -0.6442      2.00000
    102      -0.6412      2.00000
    103      -0.5825      2.00000
    104      -0.4728      2.00000
    105      -0.4603      2.00000
    106      -0.4301      2.00000
    107      -0.3925      2.00000
    108      -0.3492      2.00000
    109      -0.3077      2.00000
    110      -0.2956      2.00000
    111      -0.2787      2.00000
    112      -0.1614      2.00000
    113      -0.1569      2.00000
    114      -0.1526      2.00000
    115      -0.1123      2.00000
    116      -0.0627      2.00000
    117      -0.0596      2.00000
    118      -0.0308      2.00000
    119      -0.0211      2.00000
    120      -0.0119      2.00000
    121       0.0607      2.00000
    122       0.0616      2.00000
    123       0.1583      2.00000
    124       0.2014      2.00000
    125       0.2030      2.00000
    126       0.2051      2.00000
    127       0.2734      2.00000
    128       0.2902      2.00000
    129       0.2951      2.00000
    130       0.3213      2.00000
    131       0.3457      2.00000
    132       0.3922      2.00000
    133       0.4002      2.00000
    134       0.4255      2.00000
    135       0.4714      2.00000
    136       0.4988      2.00000
    137       0.5152      2.00000
    138       0.5392      2.00000
    139       0.5415      2.00000
    140       0.5835      2.00000
    141       0.6014      2.00000
    142       0.6172      2.00000
    143       0.6646      2.00000
    144       0.6756      2.00000
    145       0.7079      2.00000
    146       0.7479      2.00000
    147       0.7702      2.00000
    148       0.7899      2.00000
    149       0.8049      2.00000
    150       0.8356      2.00000
    151       0.8919      2.00000
    152       0.9067      2.00000
    153       0.9574      2.00000
    154       1.0063      2.00000
    155       1.0245      2.00000
    156       1.0348      2.00000
    157       1.0405      2.00000
    158       1.0871      2.00000
    159       1.0989      2.00000
    160       1.1020      2.00000
    161       1.1267      2.00000
    162       1.1927      2.00000
    163       1.2113      2.00000
    164       1.2343      2.00000
    165       1.2858      2.00000
    166       1.3101      2.00000
    167       1.3392      2.00000
    168       1.3517      2.00000
    169       1.3862      2.00000
    170       1.4074      2.00000
    171       1.4490      2.00000
    172       1.5481      2.00000
    173       1.5614      2.00000
    174       1.5749      2.00000
    175       1.6867      2.00000
    176       1.7120      2.00000
    177       4.2238      0.00000
    178       4.2523      0.00000
    179       4.3845      0.00000
    180       4.5804      0.00000
    181       4.5993      0.00000
    182       4.6168      0.00000
    183       4.6447      0.00000
    184       4.9102      0.00000
    185       4.9458      0.00000
    186       5.0175      0.00000
    187       5.0397      0.00000
    188       5.1913      0.00000
    189       5.2171      0.00000
    190       5.2212      0.00000
    191       5.3480      0.00000
    192       5.3588      0.00000
    193       5.3629      0.00000
    194       5.6043      0.00000
    195       5.6085      0.00000
    196       5.6358      0.00000
    197       5.6942      0.00000
    198       5.8130      0.00000
    199       5.8299      0.00000
    200       5.8468      0.00000
    201       5.9498      0.00000
    202       5.9566      0.00000
    203       5.9751      0.00000
    204       5.9990      0.00000
    205       6.0090      0.00000
    206       6.1307      0.00000
    207       6.1476      0.00000
    208       6.2041      0.00000
    209       6.2468      0.00000
    210       6.2724      0.00000
    211       6.4348      0.00000
    212       6.4442      0.00000
    213       6.4875      0.00000
    214       6.5285      0.00000
    215       6.5612      0.00000
    216       6.6430      0.00000
    217       6.6524      0.00000
    218       6.8138      0.00000
    219       6.8444      0.00000
    220       6.8833      0.00000
    221       6.9483      0.00000
    222       6.9924      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   0.003
 -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
  0.003  -0.001  -0.000  -0.000  -0.399
 total augmentation occupancy for first ion, spin component:           1
  0.568  -0.062  -0.028  -0.000  -0.031
 -0.062   0.007   0.004  -0.000   0.005
 -0.028   0.004   0.046   0.000  -0.003
 -0.000  -0.000   0.000   0.057  -0.015
 -0.031   0.005  -0.003  -0.015   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   0.231
  6        0.082   0.148   0.000   0.231
  7        0.082   0.149   0.000   0.232
  8        0.082   0.149   0.000   0.231
  9        0.077   0.136   0.000   0.213
 10        0.077   0.136   0.000   0.214
 11        0.077   0.136   0.000   0.213
 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   0.202
 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   0.183
 19        0.069   0.115   0.000   0.184
 20        0.069   0.116   0.000   0.185
 21        0.079   0.134   0.000   0.213
 22        0.079   0.134   0.000   0.214
 23        0.079   0.134   0.000   0.213
 24        0.079   0.134   0.000   0.214
 25        0.076   0.131   0.000   0.207
 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   0.207
 29        0.980   1.382   0.000   2.362
 30        0.980   1.380   0.000   2.361
 31        0.980   1.383   0.000   2.363
 32        0.980   1.382   0.000   2.362
 33        0.980   1.378   0.000   2.358
 34        0.980   1.379   0.000   2.359
 35        0.980   1.379   0.000   2.359
 36        0.980   1.380   0.000   2.359
 37        0.972   1.378   0.000   2.350
 38        0.972   1.376   0.000   2.348
 39        0.972   1.378   0.000   2.350
 40        0.972   1.377   0.000   2.350
 41        1.343   2.424   0.000   3.767
 42        1.344   2.422   0.000   3.766
 43        1.343   2.425   0.000   3.768
 44        1.343   2.424   0.000   3.767
 45        1.337   2.450   0.000   3.786
 46        1.337   2.449   0.000   3.785
 47        1.337   2.450   0.000   3.787
 48        1.337   2.450   0.000   3.787
 49        1.349   2.428   0.000   3.777
 50        1.349   2.428   0.000   3.777
 51        1.349   2.427   0.000   3.776
 52        1.349   2.428   0.000   3.777
 53        1.366   2.349   0.000   3.715
 54        1.366   2.350   0.000   3.716
 55        1.366   2.351   0.000   3.717
 56        1.366   2.350   0.000   3.716
 57        1.340   2.426   0.000   3.767
 58        1.340   2.426   0.000   3.766
 59        1.340   2.429   0.000   3.769
 60        1.340   2.426   0.000   3.767
 61        1.339   2.436   0.000   3.775
 62        1.339   2.435   0.000   3.775
 63        1.339   2.435   0.000   3.774
 64        1.339   2.436   0.000   3.775
 65        1.339   2.437   0.000   3.776
 66        1.339   2.437   0.000   3.777
 67        1.339   2.438   0.000   3.777
 68        1.339   2.437   0.000   3.776
 69        1.333   2.445   0.000   3.778
 70        1.334   2.443   0.000   3.777
 71        1.334   2.444   0.000   3.778
 72        1.334   2.443   0.000   3.777
 73        1.337   2.452   0.000   3.789
 74        1.337   2.452   0.000   3.789
 75        1.337   2.454   0.000   3.790
 76        1.337   2.452   0.000   3.789
 77        1.343   2.432   0.000   3.776
 78        1.343   2.431   0.000   3.775
 79        1.343   2.432   0.000   3.775
 80        1.343   2.432   0.000   3.775
 81        1.339   2.431   0.000   3.769
 82        1.339   2.430   0.000   3.768
 83        1.338   2.432   0.000   3.771
 84        1.339   2.430   0.000   3.768
------------------------------------------------
tot       72.899 127.075   0.000 199.974
 
    CHARGE:  cpu time    0.0240: real time    0.0241
    FORLOC:  cpu time    0.0210: real time    0.0211
    FORNL :  cpu time    0.1600: real time    0.1598
    FORCOR:  cpu time    0.0550: real time    0.0547
    FORHAR:  cpu time    0.0280: real time    0.0279
    MIXING:  cpu time    0.0030: real time    0.0026
    OFIELD:  cpu time    0.0000: real time    0.0001

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      280.00
  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
 -----------------------------------------------------------------------------------------------
   -.565E+01 -.465E+01 0.955E+00   0.522E+01 0.428E+01 -.936E+00   0.410E+00 0.367E+00 0.787E-02   -.349E-04 0.124E-04 0.513E-04
   -.554E+01 -.464E+01 0.938E+00   0.512E+01 0.426E+01 -.927E+00   0.382E+00 0.378E+00 0.155E-01   -.197E-04 -.881E-05 0.353E-04
   0.557E+01 0.471E+01 -.960E+00   -.515E+01 -.431E+01 0.940E+00   -.386E+00 -.389E+00 -.735E-02   0.126E-04 -.181E-04 -.297E-04
   0.566E+01 0.470E+01 -.992E+00   -.524E+01 -.431E+01 0.976E+00   -.404E+00 -.384E+00 -.548E-02   0.107E-04 -.188E-04 -.342E-04
   -.471E+01 0.136E+01 0.863E+00   0.450E+01 -.149E+01 -.111E+01   0.209E+00 0.140E+00 0.275E+00   -.265E-04 -.178E-04 -.704E-04
   -.475E+01 0.145E+01 0.881E+00   0.453E+01 -.158E+01 -.112E+01   0.219E+00 0.115E+00 0.265E+00   -.721E-04 0.113E-05 -.848E-04
   0.477E+01 -.136E+01 -.834E+00   -.455E+01 0.148E+01 0.108E+01   -.226E+00 -.136E+00 -.267E+00   0.374E-04 -.579E-05 0.812E-04
   0.467E+01 -.145E+01 -.891E+00   -.446E+01 0.158E+01 0.113E+01   -.210E+00 -.121E+00 -.262E+00   0.557E-04 0.588E-04 0.666E-04
   -.383E+01 -.352E+01 -.438E+01   0.379E+01 0.338E+01 0.445E+01   0.393E-01 0.142E+00 -.269E-01   -.976E-05 -.686E-05 -.591E-04
   -.387E+01 -.366E+01 -.446E+01   0.384E+01 0.351E+01 0.451E+01   0.417E-01 0.175E+00 -.867E-02   0.127E-04 0.352E-04 -.990E-04
   0.381E+01 0.343E+01 0.439E+01   -.378E+01 -.329E+01 -.445E+01   -.257E-01 -.129E+00 0.266E-01   -.282E-05 0.207E-05 0.651E-04
   0.389E+01 0.353E+01 0.440E+01   -.385E+01 -.338E+01 -.446E+01   -.478E-01 -.153E+00 0.208E-01   0.120E-04 0.254E-04 0.894E-04
   0.543E+01 -.184E+00 -.481E+00   -.504E+01 0.264E+00 0.432E+00   -.402E+00 -.511E-01 0.103E+00   0.606E-04 0.128E-04 0.428E-04
   0.541E+01 -.122E+00 -.390E+00   -.502E+01 0.207E+00 0.352E+00   -.399E+00 -.630E-01 0.816E-01   0.762E-04 0.396E-04 0.668E-04
   -.523E+01 0.416E-03 0.434E+00   0.486E+01 -.890E-01 -.385E+00   0.366E+00 0.869E-01 -.932E-01   -.451E-04 -.422E-04 -.320E-04
   -.543E+01 0.212E+00 0.434E+00   0.504E+01 -.294E+00 -.392E+00   0.404E+00 0.448E-01 -.898E-01   -.739E-04 -.387E-04 -.519E-04
   -.235E+01 0.270E+01 -.162E+01   0.253E+01 -.252E+01 0.173E+01   -.175E+00 -.206E+00 -.592E-01   0.523E-04 0.432E-04 0.395E-04
   -.248E+01 0.273E+01 -.128E+01   0.266E+01 -.255E+01 0.142E+01   -.146E+00 -.218E+00 -.115E+00   0.475E-04 0.509E-04 0.574E-04
   0.237E+01 -.279E+01 0.141E+01   -.254E+01 0.261E+01 -.154E+01   0.169E+00 0.215E+00 0.894E-01   -.308E-04 -.157E-04 -.434E-04
   0.246E+01 -.275E+01 0.139E+01   -.263E+01 0.257E+01 -.152E+01   0.136E+00 0.214E+00 0.102E+00   -.686E-04 -.457E-04 -.531E-04
   -.105E+01 -.498E+01 0.343E+01   0.539E+00 0.481E+01 -.327E+01   0.546E+00 0.243E+00 -.145E+00   -.154E-04 0.361E-04 0.169E-04
   -.106E+01 -.495E+01 0.336E+01   0.550E+00 0.477E+01 -.321E+01   0.540E+00 0.250E+00 -.131E+00   -.245E-04 0.896E-05 0.715E-05
   0.102E+01 0.495E+01 -.341E+01   -.508E+00 -.476E+01 0.326E+01   -.534E+00 -.249E+00 0.146E+00   0.165E-04 -.306E-04 -.158E-04
   0.955E+00 0.501E+01 -.351E+01   -.461E+00 -.484E+01 0.336E+01   -.512E+00 -.241E+00 0.156E+00   0.225E-04 0.207E-05 -.750E-05
   -.291E+01 -.818E+00 0.459E+01   0.296E+01 0.843E+00 -.410E+01   -.435E-01 0.206E-01 -.511E+00   0.340E-04 -.477E-04 0.371E-04
   -.272E+01 -.934E+00 0.445E+01   0.278E+01 0.950E+00 -.398E+01   -.742E-01 0.366E-01 -.481E+00   0.197E-04 -.374E-04 0.696E-04
   0.284E+01 0.907E+00 -.457E+01   -.290E+01 -.930E+00 0.408E+01   0.547E-01 -.321E-01 0.511E+00   -.270E-04 0.209E-04 -.709E-04
   0.285E+01 0.905E+00 -.458E+01   -.290E+01 -.923E+00 0.408E+01   0.499E-01 -.345E-01 0.515E+00   -.256E-04 0.290E-04 -.669E-04
   0.274E+02 -.994E+01 -.500E+01   -.300E+02 0.118E+02 0.518E+01   0.255E+01 -.196E+01 -.183E+00   0.804E-04 -.236E-04 0.468E-03
   0.279E+02 -.101E+02 -.493E+01   -.304E+02 0.120E+02 0.509E+01   0.251E+01 -.192E+01 -.132E+00   -.865E-05 0.360E-04 0.727E-03
   -.274E+02 0.100E+02 0.492E+01   0.299E+02 -.119E+02 -.510E+01   -.260E+01 0.197E+01 0.148E+00   -.178E-03 -.232E-04 -.718E-03
   -.277E+02 0.107E+02 0.471E+01   0.302E+02 -.125E+02 -.488E+01   -.255E+01 0.181E+01 0.162E+00   -.142E-03 -.649E-03 -.511E-03
   -.119E+02 -.930E+01 -.122E+02   0.130E+02 0.943E+01 0.134E+02   -.109E+01 -.223E+00 -.114E+01   -.145E-03 -.216E-03 -.548E-04
   -.124E+02 -.919E+01 -.123E+02   0.135E+02 0.936E+01 0.135E+02   -.108E+01 -.226E+00 -.109E+01   -.156E-04 -.451E-03 0.439E-03
   0.119E+02 0.984E+01 0.126E+02   -.130E+02 -.994E+01 -.138E+02   0.115E+01 0.795E-01 0.103E+01   0.310E-03 0.346E-03 -.453E-03
   0.123E+02 0.931E+01 0.122E+02   -.134E+02 -.945E+01 -.134E+02   0.107E+01 0.212E+00 0.114E+01   -.177E-03 0.944E-05 -.133E-05
   0.155E+02 0.428E+00 -.100E+02   -.155E+02 -.315E+00 0.947E+01   -.130E+00 -.102E+00 0.550E+00   0.395E-03 -.169E-04 0.377E-05
   0.156E+02 0.992E+00 -.989E+01   -.156E+02 -.829E+00 0.940E+01   -.142E+00 -.225E+00 0.512E+00   0.375E-03 -.405E-03 -.255E-03
   -.154E+02 -.592E+00 0.100E+02   0.154E+02 0.437E+00 -.951E+01   0.590E-01 0.182E+00 -.534E+00   -.443E-03 0.405E-03 0.303E-03
   -.157E+02 -.116E+01 0.102E+02   0.156E+02 0.100E+01 -.963E+01   0.140E+00 0.252E+00 -.544E+00   -.127E-03 0.746E-03 -.442E-05
   0.721E+02 0.477E+02 0.636E+02   -.733E+02 -.502E+02 -.647E+02   0.122E+01 0.252E+01 0.113E+01   -.458E-03 -.661E-03 -.624E-04
   0.720E+02 0.475E+02 0.636E+02   -.732E+02 -.499E+02 -.647E+02   0.123E+01 0.257E+01 0.115E+01   -.626E-03 -.864E-03 -.997E-04
   -.723E+02 -.479E+02 -.641E+02   0.735E+02 0.504E+02 0.652E+02   -.118E+01 -.251E+01 -.111E+01   0.372E-03 0.815E-03 0.111E-03
   -.722E+02 -.479E+02 -.640E+02   0.734E+02 0.504E+02 0.651E+02   -.120E+01 -.252E+01 -.107E+01   0.604E-03 0.679E-03 0.383E-03
   0.421E+02 0.537E+01 -.755E+02   -.428E+02 -.534E+01 0.787E+02   0.693E+00 -.825E-01 -.321E+01   0.216E-03 0.524E-03 0.302E-03
   0.420E+02 0.522E+01 -.749E+02   -.427E+02 -.519E+01 0.781E+02   0.717E+00 -.730E-01 -.329E+01   0.616E-04 0.439E-03 0.465E-03
   -.421E+02 -.532E+01 0.755E+02   0.428E+02 0.529E+01 -.787E+02   -.713E+00 0.939E-01 0.321E+01   -.394E-03 -.530E-03 -.417E-03
   -.421E+02 -.510E+01 0.755E+02   0.428E+02 0.508E+01 -.787E+02   -.688E+00 0.323E-01 0.320E+01   -.120E-03 -.970E-03 -.176E-03
   0.477E+02 -.974E+02 0.268E+02   -.485E+02 0.994E+02 -.284E+02   0.813E+00 -.199E+01 0.161E+01   -.325E-03 0.471E-03 0.419E-03
   0.478E+02 -.978E+02 0.269E+02   -.487E+02 0.998E+02 -.285E+02   0.829E+00 -.192E+01 0.163E+01   -.390E-04 0.322E-03 0.166E-03
   -.477E+02 0.972E+02 -.266E+02   0.486E+02 -.992E+02 0.283E+02   -.829E+00 0.202E+01 -.164E+01   -.620E-05 -.245E-03 -.771E-03
   -.477E+02 0.980E+02 -.269E+02   0.486E+02 -.999E+02 0.285E+02   -.828E+00 0.191E+01 -.160E+01   0.148E-03 -.193E-03 -.562E-03
   -.581E+01 0.597E+02 0.528E+02   0.586E+01 -.641E+02 -.564E+02   -.594E-01 0.431E+01 0.366E+01   0.149E-03 0.108E-03 -.164E-03
   -.548E+01 0.596E+02 0.529E+02   0.553E+01 -.639E+02 -.565E+02   -.721E-01 0.430E+01 0.364E+01   0.272E-03 -.813E-04 0.579E-03
   0.522E+01 -.596E+02 -.529E+02   -.525E+01 0.640E+02 0.565E+02   0.648E-01 -.430E+01 -.363E+01   -.119E-03 0.151E-03 -.507E-03
   0.543E+01 -.597E+02 -.531E+02   -.548E+01 0.640E+02 0.567E+02   0.737E-01 -.431E+01 -.363E+01   -.295E-03 -.508E-03 0.109E-04
   -.913E+02 0.454E+02 0.322E+02   0.935E+02 -.470E+02 -.336E+02   -.216E+01 0.168E+01 0.141E+01   -.233E-03 -.641E-03 0.267E-03
   -.915E+02 0.455E+02 0.320E+02   0.936E+02 -.471E+02 -.334E+02   -.216E+01 0.168E+01 0.139E+01   -.240E-03 -.635E-03 0.973E-03
   0.920E+02 -.457E+02 -.325E+02   -.942E+02 0.474E+02 0.339E+02   0.209E+01 -.161E+01 -.136E+01   0.451E-03 0.550E-03 -.792E-03
   0.914E+02 -.454E+02 -.320E+02   -.936E+02 0.470E+02 0.334E+02   0.216E+01 -.167E+01 -.141E+01   -.169E-04 0.546E-04 -.592E-03
   0.504E+01 0.578E+01 -.102E+03   -.476E+01 -.612E+01 0.105E+03   -.254E+00 0.366E+00 -.328E+01   -.386E-03 -.267E-03 0.733E-03
   0.469E+01 0.557E+01 -.102E+03   -.441E+01 -.589E+01 0.105E+03   -.244E+00 0.326E+00 -.330E+01   0.185E-03 -.341E-03 0.546E-03
   -.508E+01 -.521E+01 0.102E+03   0.480E+01 0.553E+01 -.105E+03   0.249E+00 -.333E+00 0.334E+01   0.498E-03 -.288E-04 -.581E-03
   -.486E+01 -.570E+01 0.102E+03   0.458E+01 0.601E+01 -.105E+03   0.248E+00 -.314E+00 0.325E+01   -.276E-03 -.234E-03 -.606E-03
   -.784E+01 -.915E+02 0.992E+01   0.717E+01 0.944E+02 -.106E+02   0.685E+00 -.289E+01 0.634E+00   -.328E-04 0.277E-03 0.643E-03
   -.752E+01 -.912E+02 0.100E+02   0.686E+01 0.941E+02 -.107E+02   0.674E+00 -.290E+01 0.665E+00   -.301E-03 0.162E-03 0.353E-03
   0.775E+01 0.913E+02 -.997E+01   -.708E+01 -.942E+02 0.106E+02   -.690E+00 0.289E+01 -.654E+00   0.148E-03 0.704E-04 -.286E-03
   0.765E+01 0.910E+02 -.969E+01   -.697E+01 -.939E+02 0.104E+02   -.684E+00 0.295E+01 -.675E+00   0.188E-03 -.108E-03 -.642E-03
   0.211E+02 0.789E+00 -.932E+02   -.218E+02 -.109E+01 0.963E+02   0.674E+00 0.295E+00 -.310E+01   -.246E-03 -.246E-03 -.304E-03
   0.211E+02 0.937E+00 -.930E+02   -.217E+02 -.123E+01 0.961E+02   0.679E+00 0.299E+00 -.315E+01   -.409E-03 -.888E-03 -.764E-04
   -.209E+02 -.843E+00 0.934E+02   0.215E+02 0.116E+01 -.965E+02   -.630E+00 -.317E+00 0.309E+01   0.357E-03 0.643E-03 0.321E-04
   -.212E+02 -.125E+01 0.931E+02   0.218E+02 0.157E+01 -.962E+02   -.676E+00 -.307E+00 0.313E+01   0.558E-03 0.111E-02 0.280E-03
   0.795E+01 -.931E+02 0.525E+01   -.733E+01 0.960E+02 -.571E+01   -.654E+00 -.285E+01 0.468E+00   0.681E-03 0.415E-04 -.432E-03
   0.784E+01 -.929E+02 0.517E+01   -.722E+01 0.958E+02 -.564E+01   -.660E+00 -.289E+01 0.503E+00   0.884E-03 0.205E-03 -.145E-03
   -.787E+01 0.935E+02 -.541E+01   0.726E+01 -.964E+02 0.586E+01   0.653E+00 0.279E+01 -.462E+00   -.430E-03 -.325E-03 0.301E-03
   -.758E+01 0.934E+02 -.519E+01   0.696E+01 -.963E+02 0.565E+01   0.662E+00 0.284E+01 -.496E+00   -.812E-03 -.410E-03 0.543E-03
   -.800E+02 0.572E+02 0.434E+02   0.815E+02 -.583E+02 -.445E+02   -.152E+01 0.108E+01 0.109E+01   0.321E-03 0.711E-03 0.568E-03
   -.794E+02 0.571E+02 0.430E+02   0.810E+02 -.583E+02 -.441E+02   -.155E+01 0.111E+01 0.112E+01   -.138E-03 0.568E-03 0.427E-03
   0.797E+02 -.570E+02 -.431E+02   -.813E+02 0.581E+02 0.442E+02   0.156E+01 -.110E+01 -.111E+01   -.108E-03 -.554E-03 -.469E-03
   0.797E+02 -.574E+02 -.431E+02   -.812E+02 0.586E+02 0.442E+02   0.152E+01 -.111E+01 -.112E+01   0.600E-04 0.187E-03 -.714E-03
   0.913E+02 0.191E+02 0.438E+02   -.933E+02 -.191E+02 -.458E+02   0.197E+01 -.660E-01 0.207E+01   -.862E-04 -.315E-03 0.328E-03
   0.907E+02 0.189E+02 0.435E+02   -.927E+02 -.189E+02 -.456E+02   0.205E+01 -.349E-01 0.207E+01   0.208E-03 -.422E-03 0.760E-04
   -.913E+02 -.193E+02 -.439E+02   0.933E+02 0.192E+02 0.460E+02   -.194E+01 0.664E-01 -.205E+01   -.671E-03 0.521E-03 0.439E-04
   -.909E+02 -.192E+02 -.435E+02   0.929E+02 0.192E+02 0.455E+02   -.200E+01 0.358E-01 -.209E+01   -.838E-04 0.641E-03 -.199E-03
 -----------------------------------------------------------------------------------------------
   0.211E-01 0.555E-01 -.601E-01   0.142E-12 0.107E-13 0.121E-12   -.192E-01 -.534E-01 0.585E-01   -.573E-03 -.414E-03 -.964E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92764      5.45824      8.32179        -0.018017     -0.011939      0.027334
      6.15279     11.36238      6.91324        -0.030281     -0.006512      0.026011
      7.97489      0.40240     -2.16701         0.030773      0.003506     -0.027264
      9.19952      6.31005     -3.57884         0.018359      0.005844     -0.021054
      5.09225      2.80267     -1.22187         0.001924      0.010522      0.024629
      6.31519      8.71961     -2.63390         0.002518     -0.005916      0.025613
      7.81835      3.04798      7.37549        -0.003833     -0.015567     -0.021478
      9.03171      8.95331      5.96608         0.003612      0.003803     -0.019193
     10.28580      2.83540     -1.12052        -0.002308      0.001387      0.045183
     11.50734      8.73666     -2.53033         0.005398      0.019292      0.047075
      2.61602      3.01268      7.27683         0.004999      0.011235     -0.037585
      3.84209      8.92791      5.86250        -0.008508     -0.003488     -0.044440
      0.52092      0.94720      9.13239        -0.012093      0.029709      0.053952
      1.74180      6.85933      7.72382        -0.011078      0.021933      0.044157
     12.39225      4.89850     -2.98191        -0.009897     -0.001769     -0.044235
     13.60580     10.81853     -4.38733         0.013122     -0.037475     -0.047911
      8.38054      1.71919      4.74302         0.008840     -0.032618      0.049763
      9.60058      7.62555      3.34586         0.027475     -0.035428      0.019882
      4.52057      4.12616      1.40320        -0.009931      0.040720     -0.031773
      5.75233     10.03280     -0.00468        -0.029551      0.030762     -0.026883
      4.36101      1.65895      4.26934         0.037611      0.069504      0.014236
      5.58416      7.57511      2.85669         0.028786      0.064480      0.011486
      8.54067      4.18566      1.88590        -0.025048     -0.064225     -0.012187
      9.75785     10.10501      0.47152        -0.017651     -0.068655     -0.000419
     10.96297      4.16846      5.69744         0.004608      0.045900     -0.020472
     12.19327     10.07720      4.28393        -0.009756      0.052986     -0.001578
      1.93792      1.68940      0.45577        -0.001681     -0.054920      0.016342
      3.15780      7.59991     -0.95798        -0.001278     -0.052831      0.021688
      3.61833      5.60475      4.48162         0.031488     -0.057668     -0.006410
      4.83722     11.51547      3.07044         0.000063     -0.051095      0.024433
      9.28922      0.24628      1.67568        -0.025160      0.050765     -0.032880
     10.51042      6.15781      0.26313        -0.031295     -0.006266     -0.002675
      7.28462      5.64911      5.11478        -0.006974     -0.092137      0.058407
      8.50369     11.55630      3.70145         0.023704     -0.056014      0.102823
      5.62136      0.20821      1.04448         0.023896     -0.024310     -0.142232
      6.84344      6.11314     -0.36871        -0.013667      0.071968     -0.067631
      2.73364      4.08863     10.08948        -0.050139      0.010940     -0.001117
      3.95462     10.00051      8.67817        -0.070103     -0.061781      0.023643
     10.17643      1.76168     -3.93240        -0.032185      0.026897     -0.025201
     11.39270      7.67018     -5.34470         0.067182      0.091357     -0.019346
      2.76623      4.26788      3.19828         0.017147      0.040159      0.010066
      3.98818     10.17502      1.78652         0.021042      0.082470      0.027290
     10.13654      1.58416      2.95876         0.003893     -0.041452      0.003315
     11.36094      7.49463      1.54385        -0.009421     -0.044226      0.017505
      3.18738      5.32420      6.43688         0.005310     -0.052040      0.011832
      4.40435     11.23535      5.02886         0.026077     -0.045477     -0.041289
      9.72346      0.52790     -0.27905        -0.022666      0.059062     -0.010790
     10.94125      6.44153     -1.69187         0.002802      0.013721     -0.019741
      2.21492      1.60944      5.32155        -0.013393     -0.008878     -0.019882
      3.43544      7.51598      3.90624        -0.006685      0.041860     -0.009709
     10.69054      4.24150      0.83545         0.005200      0.026986      0.000987
     11.91134     10.15541     -0.57621         0.001411     -0.048323      0.029073
      5.61238      4.80616      4.02825        -0.012150     -0.011888      0.065038
      6.83116     10.71832      2.61888        -0.026118     -0.039758      0.037459
      7.29327      1.04509      2.12610         0.037430      0.035736     -0.040796
      8.51522      6.95312      0.71355         0.023948      0.037900     -0.029104
      8.73943      4.45983      4.29790         0.023667      0.036890     -0.014831
      9.95760     10.36536      2.88734         0.017757      0.031334     -0.021642
      4.16974      1.39488      1.85549        -0.079722      0.012828      0.046972
      5.39016      7.30456      0.44682        -0.028146     -0.029655      0.009505
      7.13065      5.38079      7.11516         0.024791      0.027417     -0.044714
      8.34722     11.29335      5.70327         0.040464      0.004320     -0.051115
      5.77619      0.46758     -0.95955        -0.029449     -0.014942      0.076761
      6.99857      6.37677     -2.36824        -0.031201     -0.002291      0.015486
      6.17976      1.70064      5.96686         0.014411      0.041130     -0.027132
      7.39864      7.61423      4.55549         0.012157      0.029982     -0.009999
      6.72534      4.14873      0.19028        -0.019272     -0.045150      0.019002
      7.94622     10.06012     -1.21952        -0.009403      0.004842     -0.000288
      2.85744      3.81213     -0.53408         0.043662     -0.006493      0.008701
      4.08029      9.72208     -1.94346         0.049101      0.001162     -0.033259
     10.04495      2.04183      6.69138        -0.027900      0.003702     -0.008103
     11.26780      7.94989      5.27761        -0.043223      0.007967      0.019320
      1.75602      0.19735     11.16132        -0.037868      0.032861      0.007370
      2.97643      6.10875      9.74594        -0.040929      0.006817      0.035543
     11.15083      5.65502     -5.00516         0.036489     -0.074319     -0.007073
     12.37330     11.56484     -6.41267         0.040141     -0.036902     -0.030632
      4.29876      3.12169      9.15046        -0.013744     -0.078182     -0.010777
      5.51952      9.02974      7.73596        -0.039871     -0.058054      0.013691
      8.60630      2.72863     -2.99354         0.048615      0.069791     -0.001721
      9.82759      8.64003     -4.40339         0.024659      0.064775     -0.010578
      0.99385      3.47412      9.16481        -0.058168     -0.026214      0.011637
      2.21135      9.38335      7.75390        -0.000639     -0.008077      0.017262
     11.91301      2.37878     -3.00921         0.084733      0.029144      0.007077
     13.13281      8.28944     -4.41812         0.032446      0.008252     -0.032145
 -----------------------------------------------------------------------------------
    total drift:                                0.001307      0.001681     -0.001728


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -368.91495472 eV

  energy  without entropy=     -368.91495472  energy(sigma->0) =     -368.91495472
 
 d Force = 0.2519487E-02[ 0.228E-02, 0.276E-02]  d Energy = 0.2520708E-02-0.122E-05
 d Force = 0.4405509E+00[ 0.439E+00, 0.442E+00]  d Ewald  = 0.4405504E+00 0.484E-06


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


    POTLOK:  cpu time    0.0410: real time    0.0414


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.146259    0.061713
  FORCE total and by dimension    0.565608    0.142232
  Stress total and by dimension    0.000000    0.000000

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -368.914955  see above
  kinetic energy EKIN   =         0.020197
  kin. lattice  EKIN_LAT=         0.000000  (temperature    1.88 K)
  nose potential ES     =        -0.333366
  nose kinetic   EPS    =         0.254535
  ---------------------------------------------------
  total energy   ETOTAL =      -368.973589 eV

  maximum distance moved by ions :      0.33E-03


 mean value of Nose-termostat <S>:     0.933 mean value of <T> :     1.883
 mean temperature <T/S>/<1/S>  :     1.883

    WAVPRE:  cpu time    0.0570: real time    0.0573
 FEWALD executed in parallel
    FEWALD:  cpu time    0.0020: real time    0.0024

 real space projection operators:
  total allocation   :       9068.83 KBytes
  max/ min on nodes  :       2267.98       2266.33

    ORTHCH:  cpu time    0.0490: real time    0.0495
 Prediction of Wavefunctions ALPHA= 2.023 BETA=-1.025
     LOOP+:  cpu time    1.8127: real time    1.8609


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


    POTLOK:  cpu time    0.0330: real time    0.0337
    SETDIJ:  cpu time    0.0050: real time    0.0048
     EDDAV:  cpu time    0.3529: real time    0.3528
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0250: real time    0.0253
    MIXING:  cpu time    0.0020: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    0.4199: real time    0.4211

 eigenvalue-minimisations  :   288
 total energy-change (2. order) :-0.2698716E-02  (-0.7313379E-05)
 number of electron     352.0000036 magnetization 
 augmentation part      -42.0670490 magnetization 

 Broyden mixing:
  rms(total) = 0.48498E-03    rms(broyden)= 0.48482E-03
  rms(prec ) = 0.58887E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11228.19956930
  -Hartree energ DENC   =     -3494.50883394
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.54058627
  PAW double counting   =      5824.96966026    -5440.03254931
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1248.57269431
  atomic energy  EATOM  =     14440.52152418
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -368.91765342 eV

  energy without entropy =     -368.91765342  energy(sigma->0) =     -368.91765342


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




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


    POTLOK:  cpu time    0.0330: real time    0.0334
    SETDIJ:  cpu time    0.0050: real time    0.0048
    EDDIAG:  cpu time    0.0730: real time    0.0728
  RMM-DIIS:  cpu time    0.1850: real time    0.1854
    ORTHCH:  cpu time    0.0080: real time    0.0077
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0260: real time    0.0258
    MIXING:  cpu time    0.0030: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.3339: real time    0.3423

 eigenvalue-minimisations  :   253
 total energy-change (2. order) :-0.1499815E-04  (-0.1583672E-04)
 number of electron     352.0000036 magnetization 
 augmentation part      -42.0670520 magnetization 

 Broyden mixing:
  rms(total) = 0.27765E-03    rms(broyden)= 0.27738E-03
  rms(prec ) = 0.40568E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5627
  3.2532  2.7995  2.6705  2.4129  2.1508  1.8746  1.5620  1.5620  0.5561  1.0965
  1.0965  0.7490  1.3192  1.3192  1.0188  1.0188  0.8760  1.1775  1.1775

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11228.19956930
  -Hartree energ DENC   =     -3494.49802783
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.54019245
  PAW double counting   =      5824.95349338    -5440.01627952
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1248.58322450
  atomic energy  EATOM  =     14440.52152418
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -368.91766842 eV

  energy without entropy =     -368.91766842  energy(sigma->0) =     -368.91766842


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




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


    POTLOK:  cpu time    0.0340: real time    0.0336
    SETDIJ:  cpu time    0.0050: real time    0.0048
    EDDIAG:  cpu time    0.0720: real time    0.0722
  RMM-DIIS:  cpu time    0.1710: real time    0.1711
    ORTHCH:  cpu time    0.0080: real time    0.0077
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0260: real time    0.0262
    MIXING:  cpu time    0.0030: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.3200: real time    0.3284

 eigenvalue-minimisations  :   207
 total energy-change (2. order) :-0.2570125E-05  (-0.3150607E-05)
 number of electron     352.0000036 magnetization 
 augmentation part      -42.0670619 magnetization 

 Broyden mixing:
  rms(total) = 0.27250E-03    rms(broyden)= 0.27241E-03
  rms(prec ) = 0.36485E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5194
  2.6319  2.6319  2.4776  2.1003  1.9167  1.3004  1.3004  0.7799  0.7799  1.5421
  1.5421  0.7175  0.9497  0.9497  1.1706

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11228.19956930
  -Hartree energ DENC   =     -3494.49121980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.53958124
  PAW double counting   =      5824.94027031    -5440.00294089
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1248.58953946
  atomic energy  EATOM  =     14440.52152418
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -368.91767099 eV

  energy without entropy =     -368.91767099  energy(sigma->0) =     -368.91767099


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




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


    POTLOK:  cpu time    0.0340: real time    0.0336
    SETDIJ:  cpu time    0.0050: real time    0.0048
    EDDIAG:  cpu time    0.0720: real time    0.0727
  RMM-DIIS:  cpu time    0.1410: real time    0.1406
    ORTHCH:  cpu time    0.0080: real time    0.0077
       DOS:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2610: real time    0.2689

 eigenvalue-minimisations  :    80
 total energy-change (2. order) :-0.1984863E-06  (-0.2848915E-06)
 number of electron     352.0000036 magnetization 
 augmentation part      -42.0670619 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11228.19956930
  -Hartree energ DENC   =     -3494.49418506
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.53965435
  PAW double counting   =      5824.95017039    -5440.01295149
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1248.58653699
  atomic energy  EATOM  =     14440.52152418
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -368.91767119 eV

  energy without entropy =     -368.91767119  energy(sigma->0) =     -368.91767119


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




 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 -27.4149       2 -27.4158       3 -27.4104       4 -27.4121       5 -27.3319
       6 -27.3369       7 -27.3201       8 -27.3315       9 -27.3311      10 -27.3243
      11 -27.3378      12 -27.3387      13 -27.4119      14 -27.4018      15 -27.4161
      16 -27.4006      17 -27.8975      18 -27.8939      19 -27.8902      20 -27.8865
      21 -27.6360      22 -27.6271      23 -27.6272      24 -27.6288      25 -27.4133
      26 -27.4115      27 -27.4216      28 -27.4064      29 -88.1492      30 -88.1591
      31 -88.1528      32 -88.1455      33 -88.3695      34 -88.3620      35 -88.3730
      36 -88.3587      37 -87.9882      38 -87.9926      39 -87.9854      40 -87.9841
      41 -88.6341      42 -88.6396      43 -88.6425      44 -88.6307      45 -88.5891
      46 -88.5934      47 -88.5874      48 -88.5839      49 -88.5200      50 -88.5104
      51 -88.5035      52 -88.5142      53 -89.7524      54 -89.7639      55 -89.7665
      56 -89.7481      57 -88.8784      58 -88.8725      59 -88.8927      60 -88.8689
      61 -88.7413      62 -88.7300      63 -88.7368      64 -88.7293      65 -88.8479
      66 -88.8634      67 -88.8498      68 -88.8543      69 -88.4483      70 -88.4403
      71 -88.4381      72 -88.4374      73 -88.3550      74 -88.3419      75 -88.3525
      76 -88.3431      77 -88.4251      78 -88.4312      79 -88.4143      80 -88.4194
      81 -88.4546      82 -88.4548      83 -88.4664      84 -88.4452
 
 
 
 E-fermi :   1.9750     XC(G=0):  -8.1280     alpha+bet : -8.9960


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.6292      2.00000
      2     -13.5837      2.00000
      3     -13.5773      2.00000
      4     -13.5611      2.00000
      5     -12.9684      2.00000
      6     -12.9664      2.00000
      7     -12.9392      2.00000
      8     -12.9316      2.00000
      9     -12.9294      2.00000
     10     -12.9171      2.00000
     11     -12.9071      2.00000
     12     -12.8732      2.00000
     13     -10.8473      2.00000
     14     -10.8429      2.00000
     15     -10.8331      2.00000
     16     -10.8054      2.00000
     17     -10.5207      2.00000
     18     -10.4814      2.00000
     19     -10.4488      2.00000
     20     -10.4338      2.00000
     21     -10.4224      2.00000
     22     -10.4013      2.00000
     23     -10.3138      2.00000
     24     -10.2931      2.00000
     25     -10.2609      2.00000
     26     -10.2443      2.00000
     27     -10.2280      2.00000
     28     -10.2254      2.00000
     29     -10.2133      2.00000
     30     -10.1809      2.00000
     31     -10.0693      2.00000
     32     -10.0658      2.00000
     33     -10.0355      2.00000
     34     -10.0251      2.00000
     35     -10.0179      2.00000
     36     -10.0116      2.00000
     37      -9.9704      2.00000
     38      -9.9616      2.00000
     39      -9.9432      2.00000
     40      -9.9286      2.00000
     41      -9.9181      2.00000
     42      -9.9128      2.00000
     43      -9.8651      2.00000
     44      -9.8404      2.00000
     45      -6.7656      2.00000
     46      -6.7486      2.00000
     47      -6.7353      2.00000
     48      -6.5522      2.00000
     49      -6.1700      2.00000
     50      -5.8021      2.00000
     51      -5.7074      2.00000
     52      -5.6951      2.00000
     53      -5.6926      2.00000
     54      -5.6776      2.00000
     55      -5.6063      2.00000
     56      -5.5219      2.00000
     57      -3.8898      2.00000
     58      -3.8383      2.00000
     59      -3.8221      2.00000
     60      -3.7023      2.00000
     61      -3.4379      2.00000
     62      -3.2635      2.00000
     63      -3.2388      2.00000
     64      -3.1900      2.00000
     65      -3.1859      2.00000
     66      -3.0847      2.00000
     67      -3.0558      2.00000
     68      -3.0038      2.00000
     69      -2.9722      2.00000
     70      -2.8786      2.00000
     71      -2.8597      2.00000
     72      -2.7722      2.00000
     73      -2.7653      2.00000
     74      -2.7591      2.00000
     75      -2.6741      2.00000
     76      -2.6729      2.00000
     77      -2.6522      2.00000
     78      -2.5793      2.00000
     79      -2.5532      2.00000
     80      -2.5142      2.00000
     81      -2.4658      2.00000
     82      -2.4277      2.00000
     83      -2.4105      2.00000
     84      -2.3733      2.00000
     85      -2.3599      2.00000
     86      -2.3008      2.00000
     87      -2.2611      2.00000
     88      -2.2107      2.00000
     89      -2.2081      2.00000
     90      -2.0791      2.00000
     91      -2.0343      2.00000
     92      -2.0251      2.00000
     93      -1.1102      2.00000
     94      -1.0398      2.00000
     95      -0.8539      2.00000
     96      -0.8255      2.00000
     97      -0.7539      2.00000
     98      -0.7224      2.00000
     99      -0.7093      2.00000
    100      -0.6464      2.00000
    101      -0.6437      2.00000
    102      -0.6412      2.00000
    103      -0.5823      2.00000
    104      -0.4728      2.00000
    105      -0.4605      2.00000
    106      -0.4294      2.00000
    107      -0.3920      2.00000
    108      -0.3484      2.00000
    109      -0.3067      2.00000
    110      -0.2953      2.00000
    111      -0.2781      2.00000
    112      -0.1611      2.00000
    113      -0.1568      2.00000
    114      -0.1520      2.00000
    115      -0.1128      2.00000
    116      -0.0629      2.00000
    117      -0.0591      2.00000
    118      -0.0300      2.00000
    119      -0.0207      2.00000
    120      -0.0115      2.00000
    121       0.0604      2.00000
    122       0.0611      2.00000
    123       0.1591      2.00000
    124       0.2019      2.00000
    125       0.2034      2.00000
    126       0.2050      2.00000
    127       0.2733      2.00000
    128       0.2902      2.00000
    129       0.2945      2.00000
    130       0.3209      2.00000
    131       0.3449      2.00000
    132       0.3917      2.00000
    133       0.4008      2.00000
    134       0.4250      2.00000
    135       0.4717      2.00000
    136       0.4986      2.00000
    137       0.5157      2.00000
    138       0.5403      2.00000
    139       0.5424      2.00000
    140       0.5825      2.00000
    141       0.6023      2.00000
    142       0.6184      2.00000
    143       0.6647      2.00000
    144       0.6756      2.00000
    145       0.7071      2.00000
    146       0.7489      2.00000
    147       0.7693      2.00000
    148       0.7895      2.00000
    149       0.8055      2.00000
    150       0.8353      2.00000
    151       0.8912      2.00000
    152       0.9072      2.00000
    153       0.9574      2.00000
    154       1.0068      2.00000
    155       1.0247      2.00000
    156       1.0342      2.00000
    157       1.0414      2.00000
    158       1.0877      2.00000
    159       1.0981      2.00000
    160       1.1023      2.00000
    161       1.1272      2.00000
    162       1.1920      2.00000
    163       1.2119      2.00000
    164       1.2347      2.00000
    165       1.2860      2.00000
    166       1.3102      2.00000
    167       1.3392      2.00000
    168       1.3521      2.00000
    169       1.3865      2.00000
    170       1.4076      2.00000
    171       1.4485      2.00000
    172       1.5479      2.00000
    173       1.5619      2.00000
    174       1.5740      2.00000
    175       1.6866      2.00000
    176       1.7115      2.00000
    177       4.2228      0.00000
    178       4.2531      0.00000
    179       4.3854      0.00000
    180       4.5813      0.00000
    181       4.5978      0.00000
    182       4.6181      0.00000
    183       4.6454      0.00000
    184       4.9096      0.00000
    185       4.9453      0.00000
    186       5.0177      0.00000
    187       5.0401      0.00000
    188       5.1900      0.00000
    189       5.2163      0.00000
    190       5.2219      0.00000
    191       5.3477      0.00000
    192       5.3588      0.00000
    193       5.3637      0.00000
    194       5.6040      0.00000
    195       5.6078      0.00000
    196       5.6355      0.00000
    197       5.6933      0.00000
    198       5.8137      0.00000
    199       5.8290      0.00000
    200       5.8456      0.00000
    201       5.9475      0.00000
    202       5.9553      0.00000
    203       5.9753      0.00000
    204       5.9994      0.00000
    205       6.0089      0.00000
    206       6.1276      0.00000
    207       6.1479      0.00000
    208       6.2020      0.00000
    209       6.2462      0.00000
    210       6.2711      0.00000
    211       6.4321      0.00000
    212       6.4438      0.00000
    213       6.4845      0.00000
    214       6.5261      0.00000
    215       6.5597      0.00000
    216       6.6432      0.00000
    217       6.6552      0.00000
    218       6.8174      0.00000
    219       6.8469      0.00000
    220       6.8688      0.00000
    221       6.9417      0.00000
    222       6.9869      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   0.003
 -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
  0.003  -0.001  -0.000  -0.000  -0.399
 total augmentation occupancy for first ion, spin component:           1
  0.568  -0.062  -0.028  -0.000  -0.032
 -0.062   0.007   0.004  -0.000   0.005
 -0.028   0.004   0.046   0.000  -0.003
 -0.000  -0.000   0.000   0.057  -0.015
 -0.032   0.005  -0.003  -0.015   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   0.231
  6        0.082   0.148   0.000   0.230
  7        0.082   0.149   0.000   0.232
  8        0.082   0.149   0.000   0.231
  9        0.077   0.136   0.000   0.213
 10        0.077   0.137   0.000   0.214
 11        0.077   0.136   0.000   0.213
 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   0.202
 16        0.074   0.129   0.000   0.204
 17        0.069   0.115   0.000   0.184
 18        0.069   0.115   0.000   0.183
 19        0.069   0.116   0.000   0.184
 20        0.069   0.116   0.000   0.185
 21        0.079   0.134   0.000   0.213
 22        0.079   0.134   0.000   0.214
 23        0.079   0.134   0.000   0.213
 24        0.079   0.134   0.000   0.213
 25        0.076   0.131   0.000   0.207
 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   0.207
 29        0.980   1.382   0.000   2.362
 30        0.980   1.380   0.000   2.360
 31        0.980   1.383   0.000   2.363
 32        0.980   1.382   0.000   2.362
 33        0.980   1.378   0.000   2.358
 34        0.980   1.379   0.000   2.359
 35        0.980   1.379   0.000   2.359
 36        0.980   1.380   0.000   2.359
 37        0.972   1.378   0.000   2.350
 38        0.972   1.376   0.000   2.348
 39        0.972   1.378   0.000   2.350
 40        0.972   1.377   0.000   2.349
 41        1.343   2.425   0.000   3.768
 42        1.344   2.422   0.000   3.766
 43        1.343   2.425   0.000   3.768
 44        1.343   2.424   0.000   3.767
 45        1.337   2.450   0.000   3.786
 46        1.337   2.448   0.000   3.785
 47        1.337   2.450   0.000   3.787
 48        1.337   2.450   0.000   3.787
 49        1.349   2.427   0.000   3.776
 50        1.349   2.428   0.000   3.777
 51        1.349   2.426   0.000   3.775
 52        1.349   2.428   0.000   3.777
 53        1.366   2.349   0.000   3.715
 54        1.366   2.350   0.000   3.716
 55        1.366   2.351   0.000   3.716
 56        1.366   2.350   0.000   3.716
 57        1.340   2.426   0.000   3.766
 58        1.340   2.425   0.000   3.766
 59        1.340   2.429   0.000   3.769
 60        1.340   2.426   0.000   3.766
 61        1.339   2.436   0.000   3.775
 62        1.339   2.436   0.000   3.775
 63        1.339   2.435   0.000   3.774
 64        1.339   2.436   0.000   3.776
 65        1.339   2.437   0.000   3.776
 66        1.339   2.437   0.000   3.776
 67        1.339   2.438   0.000   3.777
 68        1.339   2.437   0.000   3.776
 69        1.333   2.445   0.000   3.779
 70        1.334   2.443   0.000   3.777
 71        1.334   2.445   0.000   3.778
 72        1.334   2.444   0.000   3.777
 73        1.337   2.452   0.000   3.789
 74        1.337   2.452   0.000   3.788
 75        1.337   2.454   0.000   3.790
 76        1.337   2.452   0.000   3.789
 77        1.343   2.432   0.000   3.775
 78        1.343   2.431   0.000   3.774
 79        1.343   2.431   0.000   3.774
 80        1.343   2.431   0.000   3.774
 81        1.339   2.431   0.000   3.769
 82        1.339   2.429   0.000   3.768
 83        1.338   2.432   0.000   3.771
 84        1.339   2.429   0.000   3.768
------------------------------------------------
tot       72.899 127.072   0.000 199.971
 
    CHARGE:  cpu time    0.0240: real time    0.0242
    FORLOC:  cpu time    0.0220: real time    0.0211
    FORNL :  cpu time    0.1600: real time    0.1599
    FORCOR:  cpu time    0.0550: real time    0.0546
    FORHAR:  cpu time    0.0280: real time    0.0279
    MIXING:  cpu time    0.0020: real time    0.0024
    OFIELD:  cpu time    0.0000: real time    0.0001

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      280.00
  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
 -----------------------------------------------------------------------------------------------
   -.567E+01 -.465E+01 0.952E+00   0.524E+01 0.427E+01 -.931E+00   0.414E+00 0.366E+00 0.683E-02   0.929E-04 -.454E-04 -.313E-04
   -.554E+01 -.464E+01 0.933E+00   0.512E+01 0.425E+01 -.922E+00   0.382E+00 0.379E+00 0.155E-01   0.155E-03 -.127E-04 -.540E-04
   0.558E+01 0.471E+01 -.959E+00   -.516E+01 -.432E+01 0.937E+00   -.387E+00 -.392E+00 -.582E-02   -.776E-04 0.439E-04 0.418E-04
   0.568E+01 0.471E+01 -.995E+00   -.525E+01 -.431E+01 0.979E+00   -.407E+00 -.386E+00 -.401E-02   -.115E-03 0.767E-04 0.941E-04
   -.469E+01 0.135E+01 0.882E+00   0.449E+01 -.148E+01 -.113E+01   0.205E+00 0.140E+00 0.272E+00   0.190E-03 -.540E-04 -.616E-04
   -.474E+01 0.146E+01 0.903E+00   0.453E+01 -.158E+01 -.114E+01   0.217E+00 0.111E+00 0.261E+00   0.142E-03 -.348E-04 0.838E-04
   0.477E+01 -.135E+01 -.847E+00   -.455E+01 0.147E+01 0.109E+01   -.226E+00 -.136E+00 -.264E+00   -.147E-03 -.417E-04 0.996E-05
   0.465E+01 -.146E+01 -.915E+00   -.444E+01 0.158E+01 0.116E+01   -.206E+00 -.119E+00 -.258E+00   -.660E-04 0.629E-04 0.262E-04
   -.384E+01 -.352E+01 -.434E+01   0.379E+01 0.338E+01 0.441E+01   0.418E-01 0.140E+00 -.343E-01   -.151E-03 -.356E-05 0.116E-03
   -.389E+01 -.369E+01 -.443E+01   0.385E+01 0.353E+01 0.449E+01   0.445E-01 0.179E+00 -.133E-01   -.641E-04 0.850E-04 0.786E-04
   0.381E+01 0.342E+01 0.435E+01   -.378E+01 -.328E+01 -.442E+01   -.258E-01 -.125E+00 0.336E-01   0.816E-04 -.269E-04 -.684E-04
   0.391E+01 0.353E+01 0.436E+01   -.387E+01 -.338E+01 -.443E+01   -.517E-01 -.154E+00 0.272E-01   0.271E-05 -.478E-04 -.889E-04
   0.544E+01 -.187E+00 -.461E+00   -.505E+01 0.268E+00 0.414E+00   -.405E+00 -.503E-01 0.993E-01   -.276E-04 -.173E-04 -.789E-04
   0.542E+01 -.117E+00 -.353E+00   -.503E+01 0.202E+00 0.320E+00   -.402E+00 -.642E-01 0.740E-01   -.176E-04 0.160E-04 -.593E-04
   -.522E+01 -.262E-01 0.404E+00   0.484E+01 -.638E-01 -.357E+00   0.363E+00 0.919E-01 -.874E-01   -.368E-04 0.919E-04 0.898E-04
   -.544E+01 0.222E+00 0.406E+00   0.505E+01 -.304E+00 -.367E+00   0.408E+00 0.428E-01 -.835E-01   -.401E-04 -.305E-04 0.666E-04
   -.233E+01 0.269E+01 -.166E+01   0.252E+01 -.251E+01 0.176E+01   -.179E+00 -.205E+00 -.528E-01   -.133E-03 0.691E-05 -.316E-04
   -.249E+01 0.273E+01 -.126E+01   0.266E+01 -.255E+01 0.139E+01   -.145E+00 -.218E+00 -.118E+00   -.495E-04 0.422E-04 -.969E-04
   0.235E+01 -.280E+01 0.141E+01   -.253E+01 0.262E+01 -.153E+01   0.172E+00 0.215E+00 0.886E-01   0.167E-03 0.258E-04 0.494E-04
   0.247E+01 -.275E+01 0.138E+01   -.263E+01 0.257E+01 -.151E+01   0.133E+00 0.214E+00 0.103E+00   0.997E-04 -.979E-04 0.425E-04
   -.105E+01 -.496E+01 0.343E+01   0.538E+00 0.479E+01 -.327E+01   0.545E+00 0.244E+00 -.149E+00   0.963E-04 -.128E-04 0.958E-04
   -.106E+01 -.493E+01 0.334E+01   0.551E+00 0.475E+01 -.320E+01   0.538E+00 0.252E+00 -.133E+00   -.346E-05 0.493E-04 -.529E-04
   0.101E+01 0.493E+01 -.341E+01   -.501E+00 -.474E+01 0.325E+01   -.530E+00 -.251E+00 0.150E+00   0.328E-05 -.491E-04 -.526E-04
   0.936E+00 0.500E+01 -.353E+01   -.445E+00 -.483E+01 0.337E+01   -.505E+00 -.241E+00 0.162E+00   -.134E-04 -.495E-04 -.436E-04
   -.292E+01 -.784E+00 0.460E+01   0.297E+01 0.813E+00 -.411E+01   -.421E-01 0.132E-01 -.511E+00   -.889E-04 0.231E-04 -.611E-04
   -.270E+01 -.920E+00 0.444E+01   0.276E+01 0.939E+00 -.396E+01   -.784E-01 0.322E-01 -.476E+00   -.507E-04 0.280E-04 -.111E-04
   0.284E+01 0.890E+00 -.457E+01   -.290E+01 -.916E+00 0.408E+01   0.555E-01 -.269E-01 0.510E+00   0.288E-04 -.947E-04 -.139E-04
   0.285E+01 0.886E+00 -.458E+01   -.290E+01 -.906E+00 0.409E+01   0.499E-01 -.300E-01 0.516E+00   0.605E-04 0.520E-04 0.420E-04
   0.274E+02 -.100E+02 -.506E+01   -.300E+02 0.119E+02 0.523E+01   0.255E+01 -.195E+01 -.188E+00   0.104E-03 -.162E-03 0.970E-04
   0.280E+02 -.102E+02 -.496E+01   -.305E+02 0.121E+02 0.511E+01   0.250E+01 -.190E+01 -.130E+00   0.578E-03 -.586E-03 -.565E-03
   -.274E+02 0.101E+02 0.495E+01   0.299E+02 -.120E+02 -.513E+01   -.260E+01 0.196E+01 0.150E+00   -.127E-03 0.989E-04 0.620E-04
   -.277E+02 0.109E+02 0.471E+01   0.302E+02 -.127E+02 -.487E+01   -.255E+01 0.177E+01 0.162E+00   -.580E-03 0.112E-02 0.146E-03
   -.119E+02 -.931E+01 -.121E+02   0.130E+02 0.944E+01 0.133E+02   -.109E+01 -.216E+00 -.118E+01   -.272E-03 -.394E-03 0.103E-02
   -.124E+02 -.918E+01 -.122E+02   0.135E+02 0.935E+01 0.134E+02   -.108E+01 -.221E+00 -.112E+01   -.312E-03 0.568E-03 0.744E-03
   0.118E+02 0.992E+01 0.125E+02   -.129E+02 -.100E+02 -.137E+02   0.115E+01 0.560E-01 0.105E+01   0.444E-03 0.155E-04 -.521E-03
   0.123E+02 0.933E+01 0.120E+02   -.134E+02 -.947E+01 -.132E+02   0.106E+01 0.204E+00 0.118E+01   0.719E-03 0.474E-03 -.115E-02
   0.154E+02 0.367E+00 -.989E+01   -.154E+02 -.265E+00 0.934E+01   -.113E+00 -.850E-01 0.522E+00   -.167E-03 -.339E-03 0.319E-03
   0.155E+02 0.101E+01 -.973E+01   -.155E+02 -.852E+00 0.925E+01   -.125E+00 -.223E+00 0.476E+00   -.351E-03 -.210E-03 0.906E-03
   -.153E+02 -.543E+00 0.989E+01   0.153E+02 0.394E+00 -.939E+01   0.344E-01 0.175E+00 -.502E+00   -.170E-03 -.266E-03 -.618E-03
   -.156E+02 -.120E+01 0.100E+02   0.156E+02 0.105E+01 -.952E+01   0.123E+00 0.252E+00 -.513E+00   0.256E-03 0.110E-03 -.407E-03
   0.722E+02 0.477E+02 0.636E+02   -.734E+02 -.502E+02 -.647E+02   0.122E+01 0.251E+01 0.113E+01   0.841E-03 0.315E-03 0.145E-02
   0.720E+02 0.474E+02 0.636E+02   -.732E+02 -.499E+02 -.648E+02   0.122E+01 0.256E+01 0.115E+01   0.255E-03 -.307E-03 0.169E-03
   -.724E+02 -.479E+02 -.642E+02   0.735E+02 0.504E+02 0.653E+02   -.117E+01 -.250E+01 -.111E+01   -.655E-03 -.298E-03 -.186E-02
   -.722E+02 -.479E+02 -.641E+02   0.734E+02 0.504E+02 0.652E+02   -.120E+01 -.252E+01 -.107E+01   -.114E-02 0.385E-03 -.111E-02
   0.421E+02 0.535E+01 -.755E+02   -.428E+02 -.532E+01 0.787E+02   0.688E+00 -.809E-01 -.320E+01   -.454E-03 -.591E-04 -.473E-03
   0.421E+02 0.517E+01 -.748E+02   -.428E+02 -.515E+01 0.781E+02   0.715E+00 -.710E-01 -.329E+01   0.360E-03 -.391E-03 -.152E-03
   -.421E+02 -.529E+01 0.756E+02   0.428E+02 0.526E+01 -.788E+02   -.711E+00 0.943E-01 0.321E+01   -.468E-03 -.228E-03 0.113E-03
   -.421E+02 -.504E+01 0.755E+02   0.428E+02 0.503E+01 -.787E+02   -.684E+00 0.208E-01 0.319E+01   -.706E-03 0.677E-03 0.839E-03
   0.477E+02 -.973E+02 0.267E+02   -.485E+02 0.993E+02 -.284E+02   0.817E+00 -.201E+01 0.161E+01   0.815E-03 0.802E-03 -.173E-03
   0.478E+02 -.977E+02 0.268E+02   -.487E+02 0.997E+02 -.285E+02   0.836E+00 -.193E+01 0.164E+01   0.188E-03 0.996E-03 0.167E-03
   -.477E+02 0.971E+02 -.266E+02   0.486E+02 -.991E+02 0.282E+02   -.836E+00 0.204E+01 -.165E+01   -.592E-03 -.162E-02 0.731E-03
   -.477E+02 0.979E+02 -.269E+02   0.486E+02 -.999E+02 0.285E+02   -.834E+00 0.191E+01 -.160E+01   -.464E-03 -.499E-03 0.908E-04
   -.599E+01 0.597E+02 0.528E+02   0.604E+01 -.640E+02 -.564E+02   -.522E-01 0.431E+01 0.367E+01   -.381E-03 -.553E-03 0.106E-03
   -.562E+01 0.595E+02 0.529E+02   0.567E+01 -.639E+02 -.566E+02   -.657E-01 0.430E+01 0.365E+01   -.876E-04 0.442E-04 -.350E-03
   0.532E+01 -.596E+02 -.529E+02   -.534E+01 0.639E+02 0.565E+02   0.573E-01 -.430E+01 -.363E+01   0.351E-03 -.139E-03 0.929E-04
   0.554E+01 -.596E+02 -.531E+02   -.559E+01 0.640E+02 0.567E+02   0.684E-01 -.431E+01 -.364E+01   0.338E-03 0.836E-03 -.673E-03
   -.912E+02 0.453E+02 0.323E+02   0.934E+02 -.469E+02 -.337E+02   -.217E+01 0.169E+01 0.142E+01   -.303E-03 -.164E-02 -.152E-03
   -.914E+02 0.454E+02 0.320E+02   0.936E+02 -.471E+02 -.334E+02   -.216E+01 0.168E+01 0.140E+01   0.401E-03 -.960E-04 -.721E-03
   0.920E+02 -.457E+02 -.325E+02   -.942E+02 0.473E+02 0.340E+02   0.209E+01 -.161E+01 -.136E+01   0.145E-02 -.761E-03 0.238E-03
   0.914E+02 -.453E+02 -.320E+02   -.935E+02 0.470E+02 0.335E+02   0.217E+01 -.167E+01 -.142E+01   0.177E-04 0.139E-02 -.438E-05
   0.505E+01 0.581E+01 -.102E+03   -.477E+01 -.615E+01 0.105E+03   -.257E+00 0.369E+00 -.326E+01   -.288E-03 -.687E-04 -.136E-02
   0.465E+01 0.556E+01 -.102E+03   -.436E+01 -.589E+01 0.105E+03   -.245E+00 0.323E+00 -.328E+01   0.573E-04 0.603E-03 -.730E-03
   -.510E+01 -.515E+01 0.102E+03   0.482E+01 0.546E+01 -.105E+03   0.252E+00 -.330E+00 0.332E+01   0.770E-03 0.449E-03 0.473E-03
   -.485E+01 -.572E+01 0.102E+03   0.457E+01 0.603E+01 -.106E+03   0.249E+00 -.307E+00 0.322E+01   0.655E-03 0.545E-03 0.197E-02
   -.786E+01 -.913E+02 0.994E+01   0.719E+01 0.943E+02 -.106E+02   0.684E+00 -.290E+01 0.636E+00   -.232E-03 0.802E-03 0.484E-03
   -.748E+01 -.910E+02 0.100E+02   0.682E+01 0.940E+02 -.107E+02   0.671E+00 -.291E+01 0.673E+00   0.320E-03 0.529E-03 0.875E-04
   0.775E+01 0.911E+02 -.999E+01   -.708E+01 -.940E+02 0.107E+02   -.688E+00 0.290E+01 -.660E+00   0.978E-03 -.529E-03 -.636E-03
   0.764E+01 0.908E+02 -.969E+01   -.696E+01 -.937E+02 0.104E+02   -.682E+00 0.297E+01 -.685E+00   0.275E-03 -.181E-02 -.939E-04
   0.211E+02 0.825E+00 -.933E+02   -.217E+02 -.113E+01 0.964E+02   0.673E+00 0.292E+00 -.308E+01   0.820E-03 -.187E-03 -.178E-02
   0.210E+02 0.100E+01 -.931E+02   -.217E+02 -.130E+01 0.962E+02   0.678E+00 0.295E+00 -.313E+01   0.128E-03 -.439E-03 -.518E-03
   -.208E+02 -.884E+00 0.936E+02   0.214E+02 0.121E+01 -.967E+02   -.621E+00 -.319E+00 0.307E+01   -.376E-03 -.486E-03 0.990E-03
   -.212E+02 -.137E+01 0.932E+02   0.218E+02 0.169E+01 -.963E+02   -.675E+00 -.305E+00 0.311E+01   -.333E-04 -.386E-04 0.955E-03
   0.794E+01 -.930E+02 0.530E+01   -.732E+01 0.959E+02 -.576E+01   -.653E+00 -.286E+01 0.469E+00   -.662E-04 0.852E-04 0.104E-03
   0.781E+01 -.928E+02 0.520E+01   -.719E+01 0.957E+02 -.567E+01   -.660E+00 -.290E+01 0.511E+00   -.314E-03 0.125E-02 0.544E-03
   -.785E+01 0.935E+02 -.547E+01   0.723E+01 -.964E+02 0.593E+01   0.652E+00 0.280E+01 -.462E+00   -.367E-03 0.837E-03 -.364E-03
   -.751E+01 0.933E+02 -.522E+01   0.689E+01 -.962E+02 0.569E+01   0.660E+00 0.285E+01 -.503E+00   -.493E-03 -.588E-03 -.339E-03
   -.799E+02 0.571E+02 0.434E+02   0.814E+02 -.583E+02 -.445E+02   -.153E+01 0.109E+01 0.110E+01   0.193E-02 -.134E-02 -.101E-02
   -.793E+02 0.571E+02 0.429E+02   0.808E+02 -.582E+02 -.440E+02   -.156E+01 0.113E+01 0.114E+01   0.218E-02 -.376E-03 -.468E-03
   0.796E+02 -.569E+02 -.430E+02   -.812E+02 0.580E+02 0.441E+02   0.158E+01 -.111E+01 -.112E+01   -.245E-02 0.953E-03 0.123E-02
   0.796E+02 -.574E+02 -.430E+02   -.811E+02 0.586E+02 0.441E+02   0.153E+01 -.113E+01 -.113E+01   -.156E-02 0.752E-03 0.128E-02
   0.913E+02 0.192E+02 0.438E+02   -.933E+02 -.191E+02 -.459E+02   0.197E+01 -.656E-01 0.207E+01   0.147E-04 -.601E-05 -.255E-03
   0.906E+02 0.189E+02 0.436E+02   -.926E+02 -.189E+02 -.456E+02   0.206E+01 -.303E-01 0.208E+01   -.663E-03 -.124E-03 -.122E-03
   -.913E+02 -.193E+02 -.440E+02   0.933E+02 0.193E+02 0.461E+02   -.193E+01 0.651E-01 -.205E+01   -.105E-02 -.844E-03 -.441E-04
   -.909E+02 -.193E+02 -.435E+02   0.929E+02 0.193E+02 0.456E+02   -.200E+01 0.311E-01 -.210E+01   0.670E-03 0.189E-03 0.127E-03
 -----------------------------------------------------------------------------------------------
   0.191E-01 0.679E-01 -.696E-01   0.568E-13 -.568E-13 0.256E-12   -.198E-01 -.684E-01 0.710E-01   0.826E-03 -.586E-03 -.108E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92711      5.45861      8.32193        -0.016746     -0.013151      0.027495
      6.15307     11.36152      6.91393        -0.031556     -0.006586      0.026001
      7.97483      0.40385     -2.16743         0.031857      0.002806     -0.027440
      9.20015      6.31096     -3.57931         0.017514      0.005652     -0.020316
      5.09284      2.80234     -1.22128         0.000967      0.012234      0.021212
      6.31629      8.72045     -2.63347         0.001778     -0.007311      0.022020
      7.81866      3.04807      7.37442        -0.003826     -0.017691     -0.017510
      9.03061      8.95260      5.96542         0.005244      0.004711     -0.014868
     10.28493      2.83512     -1.11911        -0.001978      0.001894      0.041268
     11.50677      8.73470     -2.52860         0.006646      0.023176      0.043687
      2.61601      3.01242      7.27556         0.005579      0.012869     -0.032924
      3.84306      8.92848      5.86050        -0.010241     -0.004414     -0.040704
      0.52126      0.94732      9.13347        -0.012829      0.030302      0.052163
      1.74221      6.85971      7.72533        -0.011849      0.021201      0.040345
     12.39310      4.89754     -2.98404        -0.012666      0.002053     -0.040755
     13.60547     10.81913     -4.38828         0.014238     -0.039378     -0.044900
      8.38132      1.71743      4.74219         0.005221     -0.032687      0.052458
      9.60149      7.62293      3.34760         0.026690     -0.035942      0.017271
      4.51873      4.12674      1.40219        -0.006434      0.041927     -0.031148
      5.75258     10.03247     -0.00492        -0.029512      0.030737     -0.025387
      4.36115      1.66084      4.26995         0.036910      0.069523      0.013060
      5.58472      7.57815      2.85697         0.026806      0.063821      0.010247
      8.53976      4.18241      1.88514        -0.022484     -0.063416     -0.010692
      9.75633     10.10358      0.47025        -0.013507     -0.068663      0.002997
     10.96140      4.17135      5.69599         0.005289      0.042280     -0.021321
     12.19355     10.07984      4.28225        -0.011958      0.050368      0.000380
      1.93843      1.68774      0.45657        -0.001478     -0.052747      0.016945
      3.15817      7.59830     -0.95764        -0.001014     -0.050342      0.023002
      3.61868      5.60426      4.48185         0.034773     -0.044358     -0.011957
      4.83711     11.51507      3.07077        -0.000152     -0.037126      0.022799
      9.28919      0.24667      1.67559        -0.028218      0.037015     -0.032060
     10.51050      6.15828      0.26286        -0.034777     -0.025501      0.000293
      7.28467      5.64926      5.11571        -0.004394     -0.090935      0.030911
      8.50350     11.55591      3.70207         0.030506     -0.050399      0.079743
      5.62134      0.20894      1.04397         0.021366     -0.038530     -0.123765
      6.84362      6.11302     -0.36941        -0.019191      0.068016     -0.040425
      2.73324      4.08841     10.09019        -0.038107      0.016068     -0.027715
      3.95424     10.00040      8.67894        -0.060456     -0.065196     -0.000586
     10.17741      1.76177     -3.93298        -0.054053      0.026140     -0.000696
     11.39308      7.67007     -5.34550         0.056908      0.097736      0.005997
      2.76630      4.26858      3.19794         0.013127      0.032120      0.008242
      3.98855     10.17517      1.78612         0.016775      0.080762      0.027911
     10.13583      1.58358      2.95932         0.011928     -0.033759      0.006754
     11.36099      7.49407      1.54369        -0.004454     -0.037498      0.023899
      3.18824      5.32384      6.43694         0.001496     -0.050803      0.014736
      4.40453     11.23518      5.02944         0.025199     -0.043709     -0.045698
      9.72352      0.52842     -0.27874        -0.021615      0.058810     -0.015089
     10.94081      6.44260     -1.69193         0.007263      0.004440     -0.023335
      2.21466      1.60979      5.32178        -0.012611     -0.022076     -0.018321
      3.43519      7.51568      3.90565        -0.004548      0.036571     -0.006077
     10.69062      4.24110      0.83535         0.002970      0.040804     -0.003028
     11.91147     10.15554     -0.57632        -0.001574     -0.043990      0.028765
      5.61218      4.80567      4.02810        -0.003222     -0.006991      0.069962
      6.83055     10.71813      2.61906        -0.019151     -0.039374      0.038721
      7.29344      1.04560      2.12594         0.032621      0.034060     -0.042855
      8.51564      6.95315      0.71315         0.016656      0.037107     -0.027931
      8.74027      4.46063      4.29754         0.015976      0.041451     -0.011663
      9.95792     10.36512      2.88710         0.008937      0.035450     -0.019057
      4.16938      1.39492      1.85537        -0.078312      0.014141      0.047800
      5.38992      7.30433      0.44713        -0.021714     -0.033477      0.005149
      7.13122      5.38049      7.11497         0.021945      0.027899     -0.029871
      8.34700     11.29344      5.70292         0.040649      0.000815     -0.036400
      5.77575      0.46727     -0.95937        -0.026808     -0.013288      0.065079
      6.99851      6.37626     -2.36770        -0.029793      0.001484     -0.004254
      6.18008      1.70067      5.96687         0.013174      0.032676     -0.026478
      7.39860      7.61490      4.55552         0.010897      0.018761     -0.006698
      6.72479      4.14826      0.19046        -0.018809     -0.036687      0.016770
      7.94577     10.06000     -1.21909        -0.007224      0.018114     -0.005491
      2.85716      3.81255     -0.53452         0.042163     -0.010721      0.025014
      4.08049      9.72243     -1.94363         0.048119     -0.002611     -0.022261
     10.04450      2.04193      6.69207        -0.023515      0.007463     -0.025534
     11.26779      7.94952      5.27785        -0.041288      0.013485      0.006244
      1.75585      0.19761     11.16151        -0.036864      0.025021      0.007830
      2.97621      6.10915      9.74534        -0.040200     -0.003946      0.041573
     11.15115      5.65484     -5.00534         0.035379     -0.072103     -0.007956
     12.37403     11.56465     -6.41214         0.038667     -0.030705     -0.035773
      4.29876      3.12109      9.15032        -0.021981     -0.070049     -0.002311
      5.51947      9.02871      7.73520        -0.052282     -0.047552      0.026126
      8.60618      2.72898     -2.99327         0.061081      0.062071     -0.010865
      9.82755      8.64058     -4.40285         0.034429      0.055650     -0.021875
      0.99391      3.47417      9.16492        -0.061595     -0.026523      0.011840
      2.21094      9.38322      7.75408         0.004716     -0.006076      0.018145
     11.91317      2.37904     -3.00936         0.090060      0.029263      0.009080
     13.13266      8.28970     -4.41790         0.032565      0.006215     -0.035662
 -----------------------------------------------------------------------------------
    total drift:                                0.000097     -0.001147      0.000279


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -368.91767119 eV

  energy  without entropy=     -368.91767119  energy(sigma->0) =     -368.91767119
 
 d Force = 0.2755525E-02[ 0.247E-02, 0.304E-02]  d Energy = 0.2716467E-02 0.391E-04
 d Force = 0.4919873E+00[ 0.490E+00, 0.494E+00]  d Ewald  = 0.4919868E+00 0.441E-06


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


    POTLOK:  cpu time    0.0420: real time    0.0415


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.131373    0.058755
  FORCE total and by dimension    0.538501    0.123765
  Stress total and by dimension    0.000000    0.000000

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -368.917671  see above
  kinetic energy EKIN   =         0.024113
  kin. lattice  EKIN_LAT=         0.000000  (temperature    2.25 K)
  nose potential ES     =        -0.621992
  nose kinetic   EPS    =         0.470980
  ---------------------------------------------------
  total energy   ETOTAL =      -369.044570 eV

  maximum distance moved by ions :      0.36E-03


 mean value of Nose-termostat <S>:     0.902 mean value of <T> :     2.248
 mean temperature <T/S>/<1/S>  :     2.248

    WAVPRE:  cpu time    0.0570: real time    0.0573
 FEWALD executed in parallel
    FEWALD:  cpu time    0.0030: real time    0.0024

 real space projection operators:
  total allocation   :       9068.77 KBytes
  max/ min on nodes  :       2267.92       2266.59

    ORTHCH:  cpu time    0.0490: real time    0.0496
 Prediction of Wavefunctions ALPHA= 2.036 BETA=-1.038
     LOOP+:  cpu time    1.8117: real time    1.8543


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


    POTLOK:  cpu time    0.0330: real time    0.0335
    SETDIJ:  cpu time    0.0050: real time    0.0048
     EDDAV:  cpu time    0.3619: real time    0.3621
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0250: real time    0.0253
    MIXING:  cpu time    0.0020: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.4289: real time    0.4302

 eigenvalue-minimisations  :   300
 total energy-change (2. order) :-0.2877980E-02  (-0.5174088E-05)
 number of electron     352.0000037 magnetization 
 augmentation part      -42.0668912 magnetization 

 Broyden mixing:
  rms(total) = 0.21804E-03    rms(broyden)= 0.21767E-03
  rms(prec ) = 0.34205E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11228.73756786
  -Hartree energ DENC   =     -3494.02404377
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.52808030
  PAW double counting   =      5824.80362937    -5439.86455394
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1248.51183996
  atomic energy  EATOM  =     14440.52152418
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -368.92054897 eV

  energy without entropy =     -368.92054897  energy(sigma->0) =     -368.92054897


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




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


    POTLOK:  cpu time    0.0330: real time    0.0333
    SETDIJ:  cpu time    0.0050: real time    0.0048
    EDDIAG:  cpu time    0.0730: real time    0.0730
  RMM-DIIS:  cpu time    0.1810: real time    0.1800
    ORTHCH:  cpu time    0.0070: real time    0.0078
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0250: real time    0.0259
    MIXING:  cpu time    0.0040: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.3299: real time    0.3373

 eigenvalue-minimisations  :   248
 total energy-change (2. order) :-0.1519996E-04  (-0.1521308E-04)
 number of electron     352.0000037 magnetization 
 augmentation part      -42.0670463 magnetization 

 Broyden mixing:
  rms(total) = 0.33039E-03    rms(broyden)= 0.33029E-03
  rms(prec ) = 0.49218E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4857
  2.6557  2.6557  2.4746  2.2563  1.8082  1.8082  1.2004  1.2004  1.3313  1.3313
  0.6290  0.6290  1.4974  0.7747  0.9334  0.9334  1.1373

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11228.73756786
  -Hartree energ DENC   =     -3494.02892005
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.52815903
  PAW double counting   =      5824.81043797    -5439.87145241
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1248.50696775
  atomic energy  EATOM  =     14440.52152418
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -368.92056417 eV

  energy without entropy =     -368.92056417  energy(sigma->0) =     -368.92056417


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




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


    POTLOK:  cpu time    0.0330: real time    0.0335
    SETDIJ:  cpu time    0.0050: real time    0.0050
    EDDIAG:  cpu time    0.0720: real time    0.0723
  RMM-DIIS:  cpu time    0.1700: real time    0.1692
    ORTHCH:  cpu time    0.0070: real time    0.0077
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0250: real time    0.0260
    MIXING:  cpu time    0.0040: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.3180: real time    0.3268

 eigenvalue-minimisations  :   209
 total energy-change (2. order) :-0.2849280E-05  (-0.3627348E-05)
 number of electron     352.0000037 magnetization 
 augmentation part      -42.0670529 magnetization 

 Broyden mixing:
  rms(total) = 0.29788E-03    rms(broyden)= 0.29784E-03
  rms(prec ) = 0.40657E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4740
  2.6556  2.6556  2.4687  2.2561  1.8548  1.8548  0.8930  0.8930  1.2359  1.2359
  1.3067  1.3067  1.5059  0.6337  0.7772  0.9316  0.9316  1.1353

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11228.73756786
  -Hartree energ DENC   =     -3494.03063050
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.52827963
  PAW double counting   =      5824.80404631    -5439.86496570
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1248.50547580
  atomic energy  EATOM  =     14440.52152418
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -368.92056702 eV

  energy without entropy =     -368.92056702  energy(sigma->0) =     -368.92056702


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




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


    POTLOK:  cpu time    0.0330: real time    0.0336
    SETDIJ:  cpu time    0.0050: real time    0.0048
    EDDIAG:  cpu time    0.0720: real time    0.0722
  RMM-DIIS:  cpu time    0.1390: real time    0.1385
    ORTHCH:  cpu time    0.0070: real time    0.0078
       DOS:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2580: real time    0.2669

 eigenvalue-minimisations  :    80
 total energy-change (2. order) :-0.3239820E-06  (-0.6031789E-06)
 number of electron     352.0000037 magnetization 
 augmentation part      -42.0670529 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11228.73756786
  -Hartree energ DENC   =     -3494.03339879
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.52853706
  PAW double counting   =      5824.81062425    -5439.87158201
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1248.50292689
  atomic energy  EATOM  =     14440.52152418
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -368.92056734 eV

  energy without entropy =     -368.92056734  energy(sigma->0) =     -368.92056734


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




 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 -27.4159       2 -27.4172       3 -27.4115       4 -27.4125       5 -27.3329
       6 -27.3390       7 -27.3195       8 -27.3324       9 -27.3285      10 -27.3205
      11 -27.3356      12 -27.3368      13 -27.4127      14 -27.4014      15 -27.4168
      16 -27.4003      17 -27.8983      18 -27.8941      19 -27.8893      20 -27.8861
      21 -27.6359      22 -27.6262      23 -27.6270      24 -27.6285      25 -27.4140
      26 -27.4125      27 -27.4225      28 -27.4071      29 -88.1485      30 -88.1595
      31 -88.1529      32 -88.1445      33 -88.3700      34 -88.3616      35 -88.3742
      36 -88.3581      37 -87.9884      38 -87.9934      39 -87.9854      40 -87.9838
      41 -88.6341      42 -88.6407      43 -88.6440      44 -88.6304      45 -88.5890
      46 -88.5942      47 -88.5878      48 -88.5831      49 -88.5184      50 -88.5077
      51 -88.5009      52 -88.5124      53 -89.7513      54 -89.7639      55 -89.7674
      56 -89.7464      57 -88.8780      58 -88.8711      59 -88.8929      60 -88.8675
      61 -88.7449      62 -88.7326      63 -88.7407      64 -88.7316      65 -88.8460
      66 -88.8631      67 -88.8483      68 -88.8539      69 -88.4516      70 -88.4432
      71 -88.4405      72 -88.4400      73 -88.3559      74 -88.3420      75 -88.3529
      76 -88.3433      77 -88.4225      78 -88.4295      79 -88.4111      80 -88.4163
      81 -88.4542      82 -88.4548      83 -88.4669      84 -88.4441
 
 
 
 E-fermi :   1.9778     XC(G=0):  -8.1282     alpha+bet : -8.9960


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.6286      2.00000
      2     -13.5834      2.00000
      3     -13.5761      2.00000
      4     -13.5599      2.00000
      5     -12.9679      2.00000
      6     -12.9652      2.00000
      7     -12.9392      2.00000
      8     -12.9305      2.00000
      9     -12.9280      2.00000
     10     -12.9168      2.00000
     11     -12.9059      2.00000
     12     -12.8726      2.00000
     13     -10.8475      2.00000
     14     -10.8427      2.00000
     15     -10.8325      2.00000
     16     -10.8046      2.00000
     17     -10.5194      2.00000
     18     -10.4798      2.00000
     19     -10.4499      2.00000
     20     -10.4315      2.00000
     21     -10.4195      2.00000
     22     -10.4030      2.00000
     23     -10.3155      2.00000
     24     -10.2964      2.00000
     25     -10.2602      2.00000
     26     -10.2458      2.00000
     27     -10.2289      2.00000
     28     -10.2262      2.00000
     29     -10.2117      2.00000
     30     -10.1818      2.00000
     31     -10.0673      2.00000
     32     -10.0643      2.00000
     33     -10.0387      2.00000
     34     -10.0281      2.00000
     35     -10.0202      2.00000
     36     -10.0137      2.00000
     37      -9.9703      2.00000
     38      -9.9615      2.00000
     39      -9.9397      2.00000
     40      -9.9248      2.00000
     41      -9.9142      2.00000
     42      -9.9084      2.00000
     43      -9.8643      2.00000
     44      -9.8404      2.00000
     45      -6.7658      2.00000
     46      -6.7482      2.00000
     47      -6.7351      2.00000
     48      -6.5521      2.00000
     49      -6.1701      2.00000
     50      -5.8024      2.00000
     51      -5.7076      2.00000
     52      -5.6957      2.00000
     53      -5.6926      2.00000
     54      -5.6778      2.00000
     55      -5.6066      2.00000
     56      -5.5220      2.00000
     57      -3.8899      2.00000
     58      -3.8381      2.00000
     59      -3.8217      2.00000
     60      -3.7019      2.00000
     61      -3.4381      2.00000
     62      -3.2632      2.00000
     63      -3.2380      2.00000
     64      -3.1894      2.00000
     65      -3.1853      2.00000
     66      -3.0842      2.00000
     67      -3.0554      2.00000
     68      -3.0038      2.00000
     69      -2.9712      2.00000
     70      -2.8790      2.00000
     71      -2.8592      2.00000
     72      -2.7723      2.00000
     73      -2.7652      2.00000
     74      -2.7589      2.00000
     75      -2.6744      2.00000
     76      -2.6722      2.00000
     77      -2.6514      2.00000
     78      -2.5782      2.00000
     79      -2.5530      2.00000
     80      -2.5138      2.00000
     81      -2.4653      2.00000
     82      -2.4272      2.00000
     83      -2.4097      2.00000
     84      -2.3726      2.00000
     85      -2.3598      2.00000
     86      -2.3009      2.00000
     87      -2.2604      2.00000
     88      -2.2105      2.00000
     89      -2.2076      2.00000
     90      -2.0792      2.00000
     91      -2.0348      2.00000
     92      -2.0243      2.00000
     93      -1.1099      2.00000
     94      -1.0392      2.00000
     95      -0.8535      2.00000
     96      -0.8259      2.00000
     97      -0.7537      2.00000
     98      -0.7222      2.00000
     99      -0.7086      2.00000
    100      -0.6461      2.00000
    101      -0.6432      2.00000
    102      -0.6412      2.00000
    103      -0.5823      2.00000
    104      -0.4727      2.00000
    105      -0.4608      2.00000
    106      -0.4285      2.00000
    107      -0.3914      2.00000
    108      -0.3475      2.00000
    109      -0.3057      2.00000
    110      -0.2950      2.00000
    111      -0.2774      2.00000
    112      -0.1608      2.00000
    113      -0.1567      2.00000
    114      -0.1514      2.00000
    115      -0.1133      2.00000
    116      -0.0631      2.00000
    117      -0.0587      2.00000
    118      -0.0292      2.00000
    119      -0.0204      2.00000
    120      -0.0112      2.00000
    121       0.0601      2.00000
    122       0.0605      2.00000
    123       0.1599      2.00000
    124       0.2023      2.00000
    125       0.2036      2.00000
    126       0.2051      2.00000
    127       0.2731      2.00000
    128       0.2902      2.00000
    129       0.2938      2.00000
    130       0.3204      2.00000
    131       0.3441      2.00000
    132       0.3912      2.00000
    133       0.4013      2.00000
    134       0.4244      2.00000
    135       0.4721      2.00000
    136       0.4985      2.00000
    137       0.5162      2.00000
    138       0.5415      2.00000
    139       0.5433      2.00000
    140       0.5814      2.00000
    141       0.6033      2.00000
    142       0.6198      2.00000
    143       0.6648      2.00000
    144       0.6756      2.00000
    145       0.7062      2.00000
    146       0.7499      2.00000
    147       0.7684      2.00000
    148       0.7890      2.00000
    149       0.8061      2.00000
    150       0.8349      2.00000
    151       0.8906      2.00000
    152       0.9077      2.00000
    153       0.9574      2.00000
    154       1.0073      2.00000
    155       1.0249      2.00000
    156       1.0334      2.00000
    157       1.0423      2.00000
    158       1.0883      2.00000
    159       1.0974      2.00000
    160       1.1026      2.00000
    161       1.1277      2.00000
    162       1.1912      2.00000
    163       1.2125      2.00000
    164       1.2352      2.00000
    165       1.2862      2.00000
    166       1.3105      2.00000
    167       1.3391      2.00000
    168       1.3526      2.00000
    169       1.3870      2.00000
    170       1.4077      2.00000
    171       1.4479      2.00000
    172       1.5477      2.00000
    173       1.5622      2.00000
    174       1.5730      2.00000
    175       1.6864      2.00000
    176       1.7109      2.00000
    177       4.2216      0.00000
    178       4.2540      0.00000
    179       4.3864      0.00000
    180       4.5823      0.00000
    181       4.5964      0.00000
    182       4.6195      0.00000
    183       4.6462      0.00000
    184       4.9090      0.00000
    185       4.9447      0.00000
    186       5.0180      0.00000
    187       5.0405      0.00000
    188       5.1886      0.00000
    189       5.2154      0.00000
    190       5.2227      0.00000
    191       5.3473      0.00000
    192       5.3587      0.00000
    193       5.3644      0.00000
    194       5.6035      0.00000
    195       5.6071      0.00000
    196       5.6349      0.00000
    197       5.6925      0.00000
    198       5.8146      0.00000
    199       5.8279      0.00000
    200       5.8441      0.00000
    201       5.9451      0.00000
    202       5.9539      0.00000
    203       5.9756      0.00000
    204       5.9997      0.00000
    205       6.0087      0.00000
    206       6.1243      0.00000
    207       6.1483      0.00000
    208       6.1997      0.00000
    209       6.2456      0.00000
    210       6.2696      0.00000
    211       6.4305      0.00000
    212       6.4433      0.00000
    213       6.4816      0.00000
    214       6.5238      0.00000
    215       6.5580      0.00000
    216       6.6431      0.00000
    217       6.6576      0.00000
    218       6.8196      0.00000
    219       6.8506      0.00000
    220       6.8835      0.00000
    221       6.9434      0.00000
    222       6.9903      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   0.003
 -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
  0.003  -0.001  -0.000  -0.000  -0.399
 total augmentation occupancy for first ion, spin component:           1
  0.567  -0.062  -0.028  -0.000  -0.032
 -0.062   0.007   0.004  -0.000   0.005
 -0.028   0.004   0.046   0.000  -0.003
 -0.000  -0.000   0.000   0.057  -0.015
 -0.032   0.005  -0.003  -0.015   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   0.231
  6        0.082   0.148   0.000   0.230
  7        0.083   0.150   0.000   0.232
  8        0.082   0.149   0.000   0.231
  9        0.077   0.136   0.000   0.213
 10        0.077   0.137   0.000   0.214
 11        0.077   0.136   0.000   0.213
 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   0.128   0.000   0.202
 16        0.074   0.130   0.000   0.204
 17        0.069   0.115   0.000   0.184
 18        0.069   0.115   0.000   0.183
 19        0.069   0.116   0.000   0.185
 20        0.069   0.116   0.000   0.185
 21        0.079   0.134   0.000   0.213
 22        0.079   0.134   0.000   0.213
 23        0.079   0.134   0.000   0.213
 24        0.079   0.134   0.000   0.213
 25        0.076   0.131   0.000   0.207
 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   0.207
 29        0.980   1.383   0.000   2.362
 30        0.980   1.380   0.000   2.360
 31        0.980   1.383   0.000   2.363
 32        0.980   1.382   0.000   2.362
 33        0.980   1.378   0.000   2.358
 34        0.980   1.379   0.000   2.359
 35        0.980   1.379   0.000   2.359
 36        0.980   1.380   0.000   2.359
 37        0.972   1.378   0.000   2.350
 38        0.972   1.376   0.000   2.348
 39        0.972   1.378   0.000   2.350
 40        0.972   1.377   0.000   2.349
 41        1.343   2.425   0.000   3.768
 42        1.344   2.422   0.000   3.766
 43        1.343   2.425   0.000   3.768
 44        1.343   2.424   0.000   3.768
 45        1.337   2.450   0.000   3.787
 46        1.337   2.448   0.000   3.785
 47        1.337   2.450   0.000   3.787
 48        1.337   2.450   0.000   3.787
 49        1.349   2.427   0.000   3.776
 50        1.349   2.428   0.000   3.777
 51        1.349   2.426   0.000   3.775
 52        1.349   2.428   0.000   3.777
 53        1.366   2.348   0.000   3.714
 54        1.366   2.350   0.000   3.716
 55        1.366   2.351   0.000   3.716
 56        1.366   2.350   0.000   3.716
 57        1.340   2.426   0.000   3.766
 58        1.341   2.425   0.000   3.765
 59        1.340   2.429   0.000   3.769
 60        1.340   2.426   0.000   3.766
 61        1.339   2.436   0.000   3.776
 62        1.339   2.436   0.000   3.776
 63        1.339   2.436   0.000   3.775
 64        1.339   2.437   0.000   3.776
 65        1.339   2.437   0.000   3.776
 66        1.339   2.437   0.000   3.776
 67        1.339   2.438   0.000   3.776
 68        1.339   2.437   0.000   3.776
 69        1.333   2.446   0.000   3.779
 70        1.334   2.444   0.000   3.777
 71        1.334   2.445   0.000   3.779
 72        1.334   2.444   0.000   3.778
 73        1.337   2.452   0.000   3.789
 74        1.336   2.452   0.000   3.788
 75        1.337   2.454   0.000   3.790
 76        1.337   2.452   0.000   3.789
 77        1.343   2.431   0.000   3.775
 78        1.343   2.430   0.000   3.773
 79        1.343   2.431   0.000   3.774
 80        1.343   2.431   0.000   3.774
 81        1.339   2.431   0.000   3.769
 82        1.339   2.429   0.000   3.768
 83        1.339   2.432   0.000   3.771
 84        1.339   2.429   0.000   3.768
------------------------------------------------
tot       72.899 127.068   0.000 199.967
 
    CHARGE:  cpu time    0.0240: real time    0.0241
    FORLOC:  cpu time    0.0210: real time    0.0211
    FORNL :  cpu time    0.1600: real time    0.1596
    FORCOR:  cpu time    0.0550: real time    0.0546
    FORHAR:  cpu time    0.0280: real time    0.0279
    MIXING:  cpu time    0.0030: real time    0.0028
    OFIELD:  cpu time    0.0000: real time    0.0001

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      280.00
  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
 -----------------------------------------------------------------------------------------------
   -.569E+01 -.464E+01 0.951E+00   0.526E+01 0.427E+01 -.929E+00   0.420E+00 0.365E+00 0.542E-02   0.128E-03 -.386E-04 -.381E-04
   -.554E+01 -.463E+01 0.930E+00   0.512E+01 0.425E+01 -.919E+00   0.383E+00 0.380E+00 0.148E-01   0.168E-03 -.666E-04 -.972E-04
   0.559E+01 0.472E+01 -.961E+00   -.517E+01 -.432E+01 0.937E+00   -.389E+00 -.395E+00 -.372E-02   -.888E-04 0.427E-04 0.111E-03
   0.570E+01 0.471E+01 -.100E+01   -.527E+01 -.432E+01 0.983E+00   -.412E+00 -.388E+00 -.216E-02   -.130E-03 0.634E-04 0.148E-03
   -.467E+01 0.134E+01 0.905E+00   0.447E+01 -.147E+01 -.116E+01   0.201E+00 0.140E+00 0.270E+00   0.248E-03 -.143E-04 -.137E-04
   -.473E+01 0.147E+01 0.929E+00   0.452E+01 -.159E+01 -.117E+01   0.215E+00 0.108E+00 0.257E+00   0.169E-03 -.992E-04 0.750E-04
   0.477E+01 -.134E+01 -.863E+00   -.455E+01 0.146E+01 0.111E+01   -.226E+00 -.135E+00 -.260E+00   -.170E-03 0.426E-04 0.316E-04
   0.462E+01 -.147E+01 -.941E+00   -.441E+01 0.159E+01 0.118E+01   -.202E+00 -.116E+00 -.253E+00   -.101E-03 0.792E-04 0.795E-05
   -.385E+01 -.351E+01 -.429E+01   0.380E+01 0.338E+01 0.437E+01   0.445E-01 0.139E+00 -.429E-01   -.149E-03 0.845E-04 0.181E-03
   -.390E+01 -.371E+01 -.440E+01   0.386E+01 0.355E+01 0.445E+01   0.475E-01 0.183E+00 -.196E-01   -.518E-04 0.993E-04 0.122E-03
   0.381E+01 0.340E+01 0.431E+01   -.378E+01 -.326E+01 -.438E+01   -.260E-01 -.122E+00 0.416E-01   0.723E-04 -.217E-04 -.128E-03
   0.393E+01 0.353E+01 0.431E+01   -.388E+01 -.338E+01 -.439E+01   -.557E-01 -.154E+00 0.350E-01   0.231E-04 -.858E-04 -.154E-03
   0.545E+01 -.187E+00 -.437E+00   -.506E+01 0.268E+00 0.393E+00   -.408E+00 -.503E-01 0.945E-01   -.180E-04 -.296E-04 -.199E-03
   0.543E+01 -.109E+00 -.313E+00   -.504E+01 0.195E+00 0.283E+00   -.404E+00 -.657E-01 0.657E-01   -.492E-05 0.181E-04 -.165E-03
   -.520E+01 -.536E-01 0.370E+00   0.483E+01 -.378E-01 -.326E+00   0.362E+00 0.970E-01 -.806E-01   -.525E-04 0.974E-04 0.209E-03
   -.546E+01 0.228E+00 0.373E+00   0.506E+01 -.310E+00 -.339E+00   0.411E+00 0.415E-01 -.764E-01   -.727E-04 -.567E-04 0.198E-03
   -.232E+01 0.267E+01 -.169E+01   0.250E+01 -.250E+01 0.179E+01   -.182E+00 -.203E+00 -.472E-01   -.154E-03 0.962E-04 -.115E-03
   -.250E+01 0.272E+01 -.123E+01   0.267E+01 -.254E+01 0.137E+01   -.145E+00 -.219E+00 -.121E+00   -.126E-03 0.618E-04 -.156E-03
   0.234E+01 -.280E+01 0.140E+01   -.252E+01 0.263E+01 -.152E+01   0.175E+00 0.216E+00 0.884E-01   0.241E-03 0.540E-04 0.868E-04
   0.247E+01 -.275E+01 0.137E+01   -.263E+01 0.257E+01 -.150E+01   0.130E+00 0.214E+00 0.105E+00   0.128E-03 -.190E-03 0.117E-03
   -.104E+01 -.495E+01 0.343E+01   0.536E+00 0.477E+01 -.326E+01   0.543E+00 0.245E+00 -.154E+00   0.106E-03 0.438E-04 0.700E-04
   -.106E+01 -.491E+01 0.333E+01   0.551E+00 0.472E+01 -.319E+01   0.535E+00 0.255E+00 -.135E+00   0.285E-04 0.168E-04 -.664E-04
   0.100E+01 0.491E+01 -.341E+01   -.493E+00 -.472E+01 0.325E+01   -.526E+00 -.253E+00 0.155E+00   -.353E-04 -.327E-05 -.912E-04
   0.917E+00 0.499E+01 -.354E+01   -.429E+00 -.482E+01 0.338E+01   -.497E+00 -.242E+00 0.168E+00   -.278E-04 -.976E-04 -.657E-04
   -.293E+01 -.746E+00 0.460E+01   0.298E+01 0.780E+00 -.411E+01   -.409E-01 0.519E-02 -.511E+00   -.170E-03 0.525E-05 -.877E-04
   -.267E+01 -.903E+00 0.442E+01   0.274E+01 0.923E+00 -.395E+01   -.826E-01 0.270E-01 -.471E+00   -.156E-03 -.641E-04 -.347E-04
   0.284E+01 0.870E+00 -.457E+01   -.290E+01 -.899E+00 0.408E+01   0.564E-01 -.211E-01 0.510E+00   0.120E-03 -.432E-05 0.307E-04
   0.285E+01 0.864E+00 -.458E+01   -.290E+01 -.887E+00 0.409E+01   0.502E-01 -.247E-01 0.516E+00   0.166E-03 0.381E-04 0.106E-03
   0.274E+02 -.101E+02 -.512E+01   -.299E+02 0.120E+02 0.529E+01   0.255E+01 -.193E+01 -.190E+00   0.465E-03 0.926E-04 0.358E-03
   0.281E+02 -.103E+02 -.500E+01   -.306E+02 0.122E+02 0.514E+01   0.250E+01 -.187E+01 -.128E+00   0.428E-03 -.776E-03 0.376E-03
   -.273E+02 0.102E+02 0.498E+01   0.299E+02 -.121E+02 -.516E+01   -.261E+01 0.194E+01 0.151E+00   -.438E-03 -.122E-03 -.901E-03
   -.277E+02 0.111E+02 0.472E+01   0.302E+02 -.128E+02 -.488E+01   -.255E+01 0.173E+01 0.161E+00   -.795E-03 -.571E-04 -.562E-03
   -.118E+02 -.934E+01 -.119E+02   0.129E+02 0.946E+01 0.131E+02   -.108E+01 -.206E+00 -.122E+01   -.605E-03 -.425E-03 -.316E-05
   -.124E+02 -.919E+01 -.120E+02   0.135E+02 0.936E+01 0.132E+02   -.107E+01 -.212E+00 -.115E+01   -.689E-03 -.541E-03 0.491E-03
   0.118E+02 0.998E+01 0.124E+02   -.129E+02 -.101E+02 -.135E+02   0.114E+01 0.344E-01 0.108E+01   0.115E-02 0.448E-03 -.319E-03
   0.123E+02 0.936E+01 0.118E+02   -.133E+02 -.949E+01 -.130E+02   0.105E+01 0.192E+00 0.123E+01   0.583E-03 0.269E-03 0.237E-03
   0.153E+02 0.308E+00 -.975E+01   -.153E+02 -.220E+00 0.920E+01   -.936E-01 -.681E-01 0.492E+00   0.909E-03 -.187E-03 0.179E-04
   0.154E+02 0.102E+01 -.956E+01   -.154E+02 -.865E+00 0.910E+01   -.106E+00 -.219E+00 0.438E+00   0.654E-03 -.945E-03 0.148E-04
   -.153E+02 -.491E+00 0.974E+01   0.152E+02 0.349E+00 -.925E+01   0.107E-01 0.167E+00 -.467E+00   -.108E-02 0.669E-03 0.400E-03
   -.156E+02 -.123E+01 0.992E+01   0.155E+02 0.108E+01 -.941E+01   0.103E+00 0.250E+00 -.480E+00   -.540E-03 0.982E-03 0.188E-03
   0.722E+02 0.477E+02 0.636E+02   -.734E+02 -.502E+02 -.648E+02   0.122E+01 0.250E+01 0.113E+01   0.338E-03 -.238E-03 0.105E-02
   0.720E+02 0.474E+02 0.637E+02   -.732E+02 -.499E+02 -.648E+02   0.122E+01 0.256E+01 0.115E+01   -.252E-03 -.173E-02 0.641E-03
   -.724E+02 -.479E+02 -.643E+02   0.736E+02 0.504E+02 0.654E+02   -.116E+01 -.248E+01 -.111E+01   -.468E-03 0.989E-03 -.174E-02
   -.723E+02 -.480E+02 -.642E+02   0.735E+02 0.505E+02 0.653E+02   -.119E+01 -.251E+01 -.106E+01   -.549E-03 0.109E-02 -.976E-03
   0.421E+02 0.532E+01 -.756E+02   -.428E+02 -.529E+01 0.788E+02   0.684E+00 -.780E-01 -.320E+01   0.199E-03 0.490E-03 -.715E-03
   0.421E+02 0.512E+01 -.748E+02   -.428E+02 -.510E+01 0.780E+02   0.712E+00 -.668E-01 -.330E+01   0.230E-03 -.232E-03 -.778E-03
   -.421E+02 -.526E+01 0.757E+02   0.428E+02 0.523E+01 -.789E+02   -.708E+00 0.933E-01 0.320E+01   -.793E-03 -.703E-03 0.636E-03
   -.422E+02 -.498E+01 0.755E+02   0.429E+02 0.497E+01 -.787E+02   -.679E+00 0.833E-02 0.319E+01   -.701E-03 -.295E-03 0.136E-02
   0.477E+02 -.972E+02 0.267E+02   -.485E+02 0.991E+02 -.284E+02   0.821E+00 -.203E+01 0.162E+01   0.333E-03 0.118E-02 0.442E-03
   0.479E+02 -.977E+02 0.268E+02   -.487E+02 0.996E+02 -.285E+02   0.844E+00 -.194E+01 0.164E+01   0.307E-03 0.126E-02 0.725E-04
   -.477E+02 0.969E+02 -.266E+02   0.486E+02 -.989E+02 0.282E+02   -.843E+00 0.206E+01 -.165E+01   -.939E-03 -.919E-03 -.556E-03
   -.477E+02 0.979E+02 -.269E+02   0.486E+02 -.998E+02 0.285E+02   -.841E+00 0.192E+01 -.161E+01   -.425E-03 -.105E-02 -.824E-03
   -.618E+01 0.597E+02 0.528E+02   0.623E+01 -.640E+02 -.564E+02   -.439E-01 0.431E+01 0.368E+01   0.184E-03 -.492E-04 -.584E-03
   -.578E+01 0.594E+02 0.530E+02   0.582E+01 -.638E+02 -.566E+02   -.574E-01 0.430E+01 0.365E+01   0.270E-03 -.844E-03 0.246E-03
   0.543E+01 -.595E+02 -.529E+02   -.545E+01 0.638E+02 0.565E+02   0.479E-01 -.429E+01 -.364E+01   0.812E-05 0.207E-03 -.616E-03
   0.567E+01 -.596E+02 -.531E+02   -.572E+01 0.639E+02 0.568E+02   0.613E-01 -.431E+01 -.364E+01   -.443E-03 -.212E-03 -.230E-03
   -.911E+02 0.452E+02 0.323E+02   0.933E+02 -.469E+02 -.338E+02   -.218E+01 0.169E+01 0.142E+01   -.119E-02 -.182E-02 -.481E-03
   -.913E+02 0.454E+02 0.321E+02   0.935E+02 -.470E+02 -.335E+02   -.217E+01 0.169E+01 0.140E+01   -.845E-03 -.158E-02 -.587E-04
   0.920E+02 -.456E+02 -.326E+02   -.941E+02 0.473E+02 0.340E+02   0.209E+01 -.161E+01 -.137E+01   0.212E-02 0.619E-03 -.258E-03
   0.913E+02 -.453E+02 -.320E+02   -.935E+02 0.469E+02 0.335E+02   0.218E+01 -.167E+01 -.143E+01   0.840E-03 0.774E-03 0.260E-03
   0.507E+01 0.584E+01 -.102E+03   -.478E+01 -.618E+01 0.105E+03   -.261E+00 0.371E+00 -.323E+01   -.792E-03 -.504E-03 -.152E-03
   0.461E+01 0.556E+01 -.102E+03   -.432E+01 -.587E+01 0.105E+03   -.247E+00 0.318E+00 -.326E+01   -.188E-03 -.397E-03 -.288E-03
   -.513E+01 -.509E+01 0.102E+03   0.485E+01 0.540E+01 -.105E+03   0.256E+00 -.326E+00 0.330E+01   0.146E-02 0.599E-03 0.288E-03
   -.484E+01 -.573E+01 0.103E+03   0.456E+01 0.604E+01 -.106E+03   0.251E+00 -.300E+00 0.319E+01   0.590E-03 0.211E-03 0.957E-03
   -.787E+01 -.912E+02 0.996E+01   0.720E+01 0.941E+02 -.106E+02   0.681E+00 -.292E+01 0.640E+00   -.394E-03 0.121E-02 0.338E-03
   -.744E+01 -.909E+02 0.101E+02   0.679E+01 0.938E+02 -.107E+02   0.667E+00 -.293E+01 0.681E+00   -.378E-03 0.326E-03 -.470E-03
   0.775E+01 0.909E+02 -.100E+02   -.708E+01 -.939E+02 0.107E+02   -.686E+00 0.291E+01 -.668E+00   0.102E-02 0.401E-03 0.234E-04
   0.763E+01 0.906E+02 -.969E+01   -.696E+01 -.936E+02 0.104E+02   -.679E+00 0.299E+01 -.696E+00   0.808E-03 -.175E-02 0.347E-04
   0.211E+02 0.865E+00 -.935E+02   -.217E+02 -.117E+01 0.965E+02   0.671E+00 0.290E+00 -.305E+01   0.105E-02 -.219E-03 -.857E-03
   0.210E+02 0.107E+01 -.932E+02   -.216E+02 -.136E+01 0.963E+02   0.677E+00 0.289E+00 -.311E+01   0.523E-03 -.145E-02 0.306E-03
   -.208E+02 -.932E+00 0.937E+02   0.214E+02 0.126E+01 -.968E+02   -.612E+00 -.319E+00 0.304E+01   -.747E-03 0.934E-03 0.271E-03
   -.211E+02 -.149E+01 0.933E+02   0.218E+02 0.181E+01 -.964E+02   -.673E+00 -.302E+00 0.309E+01   -.470E-03 0.109E-02 0.360E-03
   0.792E+01 -.929E+02 0.535E+01   -.731E+01 0.958E+02 -.581E+01   -.651E+00 -.287E+01 0.469E+00   0.117E-02 0.852E-04 -.578E-03
   0.777E+01 -.927E+02 0.524E+01   -.716E+01 0.956E+02 -.571E+01   -.657E+00 -.292E+01 0.518E+00   0.140E-02 0.707E-03 -.247E-03
   -.782E+01 0.934E+02 -.554E+01   0.721E+01 -.963E+02 0.600E+01   0.650E+00 0.280E+01 -.462E+00   -.124E-02 0.232E-03 0.566E-03
   -.744E+01 0.932E+02 -.527E+01   0.683E+01 -.961E+02 0.573E+01   0.657E+00 0.286E+01 -.508E+00   -.165E-02 -.751E-03 0.104E-02
   -.798E+02 0.570E+02 0.434E+02   0.813E+02 -.582E+02 -.445E+02   -.154E+01 0.110E+01 0.111E+01   0.227E-02 0.217E-03 -.638E-03
   -.791E+02 0.570E+02 0.428E+02   0.806E+02 -.582E+02 -.439E+02   -.158E+01 0.114E+01 0.116E+01   0.161E-02 -.263E-03 -.575E-03
   0.795E+02 -.568E+02 -.429E+02   -.810E+02 0.579E+02 0.440E+02   0.159E+01 -.112E+01 -.113E+01   -.207E-02 0.428E-03 0.910E-03
   0.794E+02 -.574E+02 -.429E+02   -.809E+02 0.585E+02 0.440E+02   0.154E+01 -.114E+01 -.115E+01   -.135E-02 0.572E-03 0.921E-03
   0.913E+02 0.192E+02 0.439E+02   -.933E+02 -.192E+02 -.460E+02   0.197E+01 -.648E-01 0.207E+01   -.419E-03 -.363E-03 -.778E-03
   0.905E+02 0.189E+02 0.436E+02   -.926E+02 -.189E+02 -.457E+02   0.206E+01 -.262E-01 0.208E+01   -.638E-03 -.126E-02 -.120E-02
   -.913E+02 -.193E+02 -.441E+02   0.933E+02 0.193E+02 0.462E+02   -.193E+01 0.639E-01 -.205E+01   -.117E-02 0.639E-03 0.101E-02
   -.908E+02 -.193E+02 -.435E+02   0.929E+02 0.193E+02 0.456E+02   -.200E+01 0.274E-01 -.210E+01   0.570E-03 0.109E-02 0.119E-02
 -----------------------------------------------------------------------------------------------
   0.246E-01 0.794E-01 -.818E-01   0.426E-13 -.146E-12 -.163E-12   -.238E-01 -.796E-01 0.825E-01   -.681E-03 -.181E-02 -.291E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92647      5.45892      8.32223        -0.015143     -0.014372      0.027257
      6.15318     11.36059      6.91479        -0.032580     -0.006662      0.025710
      7.97494      0.40537     -2.16801         0.032474      0.002003     -0.027298
      9.20089      6.31193     -3.57990         0.016574      0.005446     -0.019483
      5.09346      2.80207     -1.22056        -0.000226      0.013948      0.017524
      6.31742      8.72128     -2.63289         0.000923     -0.008569      0.017962
      7.81897      3.04808      7.37322        -0.003953     -0.019558     -0.013355
      9.02951      8.95190      5.96466         0.006779      0.005364     -0.010422
     10.28403      2.83484     -1.11742        -0.001407      0.002210      0.036645
     11.50623      8.73281     -2.52658         0.007790      0.026767      0.039632
      2.61603      3.01223      7.27407         0.006117      0.014424     -0.027858
      3.84401      8.92905      5.85821        -0.011809     -0.005206     -0.036419
      0.52153      0.94761      9.13487        -0.013313      0.030416      0.049983
      1.74258      6.86023      7.72711        -0.012447      0.020098      0.036108
     12.39390      4.89656     -2.98646        -0.015177      0.005744     -0.036977
     13.60522     10.81953     -4.38952         0.015245     -0.040679     -0.041449
      8.38216      1.71544      4.74163         0.001639     -0.033010      0.054777
      9.60257      7.62003      3.34948         0.025446     -0.036622      0.014646
      4.51679      4.12758      1.40097        -0.002984      0.043037     -0.030232
      5.75266     10.03232     -0.00532        -0.029245      0.031068     -0.023697
      4.36150      1.66318      4.27066         0.035502      0.069378      0.011570
      5.58545      7.58163      2.85732         0.024396      0.063227      0.008981
      8.53870      4.17871      1.88429        -0.019577     -0.062673     -0.008864
      9.75468     10.10173      0.46896        -0.008944     -0.068605      0.006531
     10.95981      4.17456      5.69437         0.005988      0.038376     -0.022106
     12.19377     10.08284      4.28051        -0.014145      0.047280      0.001882
      1.93894      1.68574      0.45748        -0.001215     -0.050110      0.017750
      3.15855      7.59637     -0.95716        -0.000713     -0.047450      0.024331
      3.61907      5.60370      4.48206         0.037069     -0.029118     -0.016990
      4.83701     11.51461      3.07113         0.000457     -0.020814      0.020344
      9.28913      0.24711      1.67545        -0.030964      0.021565     -0.029490
     10.51055      6.15872      0.26258        -0.037554     -0.042707      0.002700
      7.28470      5.64931      5.11670        -0.001874     -0.086482      0.002287
      8.50336     11.55543      3.70281         0.037049     -0.042774      0.054016
      5.62134      0.20965      1.04328         0.016384     -0.050515     -0.100701
      6.84378      6.11298     -0.37019        -0.023895      0.061761     -0.012874
      2.73277      4.08821     10.09089        -0.026231      0.019653     -0.053219
      3.95377     10.00020      8.67973        -0.049989     -0.066134     -0.025306
     10.17836      1.76190     -3.93359        -0.071858      0.025625      0.023597
     11.39354      7.67008     -5.34630         0.045420      0.100775      0.031214
      2.76639      4.26934      3.19761         0.009327      0.023936      0.006489
      3.98895     10.17541      1.78575         0.012123      0.078750      0.027615
     10.13510      1.58294      2.95991         0.019456     -0.026910      0.010292
     11.36103      7.49345      1.54355        -0.000099     -0.031512      0.029729
      3.18914      5.32341      6.43702        -0.002655     -0.049416      0.017565
      4.40474     11.23494      5.02999         0.023727     -0.041744     -0.047955
      9.72356      0.52902     -0.27845        -0.019761      0.058473     -0.020204
     10.94036      6.44372     -1.69202         0.011952     -0.003691     -0.026586
      2.21439      1.61012      5.32200        -0.011233     -0.036163     -0.017170
      3.43493      7.51540      3.90504        -0.001669      0.029386     -0.002108
     10.69072      4.24074      0.83524         0.000967      0.052743     -0.005454
     11.91159     10.15562     -0.57640        -0.005161     -0.037377      0.028528
      5.61197      4.80516      4.02804         0.005656     -0.003640      0.074388
      6.82989     10.71788      2.61928        -0.011966     -0.038434      0.039842
      7.29365      1.04618      2.12572         0.027157      0.032230     -0.044883
      8.51610      6.95323      0.71270         0.009777      0.037061     -0.027294
      8.74115      4.46150      4.29716         0.008974      0.045503     -0.009049
      9.95825     10.36493      2.88684         0.001728      0.040104     -0.016887
      4.16891      1.39497      1.85530        -0.075303      0.012988      0.047621
      5.38964      7.30405      0.44745        -0.016454     -0.036319      0.001066
      7.13183      5.38022      7.11473         0.019388      0.028226     -0.014541
      8.34681     11.29354      5.70252         0.040612     -0.002199     -0.019575
      5.77527      0.46693     -0.95910        -0.024434     -0.011882      0.049897
      6.99841      6.37572     -2.36714        -0.028369      0.005411     -0.024059
      6.18043      1.70074      5.96685         0.012538      0.022867     -0.024559
      7.39857      7.61562      4.55554         0.010094      0.006601     -0.002273
      6.72420      4.14773      0.19066        -0.018414     -0.027699      0.013492
      7.94529     10.05990     -1.21865        -0.005740      0.030672     -0.011019
      2.85692      3.81297     -0.53495         0.039612     -0.015358      0.039814
      4.08076      9.72279     -1.94383         0.046415     -0.006501     -0.010845
     10.04401      2.04205      6.69276        -0.018779      0.010849     -0.042742
     11.26772      7.94916      5.27811        -0.038359      0.018552     -0.006641
      1.75562      0.19791     11.16171        -0.036822      0.015571      0.008983
      2.97594      6.10956      9.74477        -0.040485     -0.013328      0.047595
     11.15152      5.65456     -5.00553         0.035241     -0.066124     -0.009793
     12.37483     11.56442     -6.41163         0.037915     -0.023402     -0.041268
      4.29872      3.12039      9.15017        -0.031051     -0.063233      0.005504
      5.51937      9.02760      7.73446        -0.064090     -0.037884      0.037709
      8.60613      2.72940     -2.99300         0.072292      0.055404     -0.019095
      9.82756      8.64120     -4.40232         0.043948      0.047336     -0.032601
      0.99390      3.47420      9.16504        -0.064423     -0.026553      0.012492
      2.21051      9.38308      7.75430         0.009250     -0.003813      0.019756
     11.91345      2.37934     -3.00951         0.093706      0.028380      0.009418
     13.13255      8.28998     -4.41771         0.033478      0.004019     -0.039467
 -----------------------------------------------------------------------------------
    total drift:                                0.000075     -0.002016      0.000432


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -368.92056734 eV

  energy  without entropy=     -368.92056734  energy(sigma->0) =     -368.92056734
 
 d Force = 0.2891785E-02[ 0.258E-02, 0.320E-02]  d Energy = 0.2896155E-02-0.437E-05
 d Force = 0.5379981E+00[ 0.536E+00, 0.540E+00]  d Ewald  = 0.5379986E+00-0.471E-06


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


    POTLOK:  cpu time    0.0410: real time    0.0414


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.114860    0.057415
  FORCE total and by dimension    0.526214    0.100775
  Stress total and by dimension    0.000000    0.000000

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -368.920567  see above
  kinetic energy EKIN   =         0.028851
  kin. lattice  EKIN_LAT=         0.000000  (temperature    2.69 K)
  nose potential ES     =        -1.065893
  nose kinetic   EPS    =         0.802589
  ---------------------------------------------------
  total energy   ETOTAL =      -369.155021 eV

  maximum distance moved by ions :      0.39E-03


 mean value of Nose-termostat <S>:     0.863 mean value of <T> :     2.689
 mean temperature <T/S>/<1/S>  :     2.689

    WAVPRE:  cpu time    0.0570: real time    0.0575
 FEWALD executed in parallel
    FEWALD:  cpu time    0.0030: real time    0.0024

 real space projection operators:
  total allocation   :       9068.42 KBytes
  max/ min on nodes  :       2267.72       2266.27

    ORTHCH:  cpu time    0.0500: real time    0.0498
 Prediction of Wavefunctions ALPHA= 2.054 BETA=-1.054
     LOOP+:  cpu time    1.8107: real time    1.8582


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


    POTLOK:  cpu time    0.0330: real time    0.0335
    SETDIJ:  cpu time    0.0050: real time    0.0048
     EDDAV:  cpu time    0.3629: real time    0.3625
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0250: real time    0.0258
    MIXING:  cpu time    0.0020: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    0.4299: real time    0.4308

 eigenvalue-minimisations  :   300
 total energy-change (2. order) :-0.2935452E-02  (-0.5460946E-05)
 number of electron     352.0000038 magnetization 
 augmentation part      -42.0670941 magnetization 

 Broyden mixing:
  rms(total) = 0.39214E-03    rms(broyden)= 0.39192E-03
  rms(prec ) = 0.48505E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11229.31781906
  -Hartree energ DENC   =     -3493.53747718
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.51672026
  PAW double counting   =      5824.67222735    -5439.73123939
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1248.41166137
  atomic energy  EATOM  =     14440.52152418
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -368.92350247 eV

  energy without entropy =     -368.92350247  energy(sigma->0) =     -368.92350247


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




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


    POTLOK:  cpu time    0.0340: real time    0.0336
    SETDIJ:  cpu time    0.0050: real time    0.0048
    EDDIAG:  cpu time    0.0720: real time    0.0727
  RMM-DIIS:  cpu time    0.1820: real time    0.1822
    ORTHCH:  cpu time    0.0080: real time    0.0082
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0250: real time    0.0259
    MIXING:  cpu time    0.0030: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.3319: real time    0.3406

 eigenvalue-minimisations  :   249
 total energy-change (2. order) :-0.1507263E-04  (-0.1506166E-04)
 number of electron     352.0000038 magnetization 
 augmentation part      -42.0670432 magnetization 

 Broyden mixing:
  rms(total) = 0.21441E-03    rms(broyden)= 0.21417E-03
  rms(prec ) = 0.34058E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4819
  2.6119  2.6119  2.4136  0.4311  0.9304  0.9304  2.0664  1.6043  1.6043  1.6451
  1.3537  1.3537  0.9227  0.9227  0.8262

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11229.31781906
  -Hartree energ DENC   =     -3493.53247041
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.51638338
  PAW double counting   =      5824.66545710    -5439.72444503
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1248.41637043
  atomic energy  EATOM  =     14440.52152418
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -368.92351754 eV

  energy without entropy =     -368.92351754  energy(sigma->0) =     -368.92351754


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




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


    POTLOK:  cpu time    0.0330: real time    0.0336
    SETDIJ:  cpu time    0.0050: real time    0.0047
    EDDIAG:  cpu time    0.0730: real time    0.0726
  RMM-DIIS:  cpu time    0.1690: real time    0.1691
    ORTHCH:  cpu time    0.0070: real time    0.0082
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0260: real time    0.0262
    MIXING:  cpu time    0.0030: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.3190: real time    0.3264

 eigenvalue-minimisations  :   217
 total energy-change (2. order) :-0.2852585E-05  (-0.3231983E-05)
 number of electron     352.0000038 magnetization 
 augmentation part      -42.0670389 magnetization 

 Broyden mixing:
  rms(total) = 0.21845E-03    rms(broyden)= 0.21830E-03
  rms(prec ) = 0.34040E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4763
  2.6330  2.6330  2.4074  0.5618  0.5618  1.8108  1.8108  1.8984  1.2125  1.2125
  1.6304  0.8366  0.9002  1.2688  1.1215  1.1215

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11229.31781906
  -Hartree energ DENC   =     -3493.53407251
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.51639970
  PAW double counting   =      5824.66067957    -5439.71963158
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1248.41482343
  atomic energy  EATOM  =     14440.52152418
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -368.92352039 eV

  energy without entropy =     -368.92352039  energy(sigma->0) =     -368.92352039


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




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


    POTLOK:  cpu time    0.0330: real time    0.0336
    SETDIJ:  cpu time    0.0060: real time    0.0048
    EDDIAG:  cpu time    0.0720: real time    0.0724
  RMM-DIIS:  cpu time    0.1390: real time    0.1386
    ORTHCH:  cpu time    0.0080: real time    0.0082
       DOS:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2590: real time    0.2673

 eigenvalue-minimisations  :    65
 total energy-change (2. order) : 0.1993085E-06  (-0.2000119E-06)
 number of electron     352.0000038 magnetization 
 augmentation part      -42.0670389 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11229.31781906
  -Hartree energ DENC   =     -3493.53551455
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.51646511
  PAW double counting   =      5824.66130856    -5439.72027595
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1248.41343121
  atomic energy  EATOM  =     14440.52152418
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -368.92352019 eV

  energy without entropy =     -368.92352019  energy(sigma->0) =     -368.92352019


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




 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 -27.4170       2 -27.4187       3 -27.4132       4 -27.4130       5 -27.3339
       6 -27.3411       7 -27.3190       8 -27.3333       9 -27.3262      10 -27.3169
      11 -27.3330      12 -27.3348      13 -27.4132      14 -27.4010      15 -27.4168
      16 -27.4003      17 -27.8990      18 -27.8943      19 -27.8881      20 -27.8858
      21 -27.6355      22 -27.6257      23 -27.6274      24 -27.6284      25 -27.4143
      26 -27.4133      27 -27.4225      28 -27.4078      29 -88.1475      30 -88.1596
      31 -88.1530      32 -88.1437      33 -88.3705      34 -88.3611      35 -88.3753
      36 -88.3578      37 -87.9884      38 -87.9939      39 -87.9852      40 -87.9835
      41 -88.6341      42 -88.6419      43 -88.6455      44 -88.6304      45 -88.5886
      46 -88.5948      47 -88.5884      48 -88.5824      49 -88.5163      50 -88.5049
      51 -88.4989      52 -88.5106      53 -89.7505      54 -89.7636      55 -89.7682
      56 -89.7451      57 -88.8777      58 -88.8697      59 -88.8922      60 -88.8666
      61 -88.7486      62 -88.7357      63 -88.7450      64 -88.7344      65 -88.8439
      66 -88.8624      67 -88.8468      68 -88.8536      69 -88.4543      70 -88.4460
      71 -88.4429      72 -88.4426      73 -88.3564      74 -88.3423      75 -88.3529
      76 -88.3438      77 -88.4198      78 -88.4276      79 -88.4084      80 -88.4134
      81 -88.4537      82 -88.4548      83 -88.4668      84 -88.4435
 
 
 
 E-fermi :   1.9731     XC(G=0):  -8.1283     alpha+bet : -8.9960


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.6281      2.00000
      2     -13.5829      2.00000
      3     -13.5751      2.00000
      4     -13.5588      2.00000
      5     -12.9672      2.00000
      6     -12.9638      2.00000
      7     -12.9392      2.00000
      8     -12.9294      2.00000
      9     -12.9264      2.00000
     10     -12.9164      2.00000
     11     -12.9047      2.00000
     12     -12.8719      2.00000
     13     -10.8483      2.00000
     14     -10.8421      2.00000
     15     -10.8321      2.00000
     16     -10.8038      2.00000
     17     -10.5180      2.00000
     18     -10.4780      2.00000
     19     -10.4510      2.00000
     20     -10.4292      2.00000
     21     -10.4166      2.00000
     22     -10.4048      2.00000
     23     -10.3174      2.00000
     24     -10.3001      2.00000
     25     -10.2600      2.00000
     26     -10.2467      2.00000
     27     -10.2298      2.00000
     28     -10.2269      2.00000
     29     -10.2101      2.00000
     30     -10.1828      2.00000
     31     -10.0653      2.00000
     32     -10.0628      2.00000
     33     -10.0414      2.00000
     34     -10.0307      2.00000
     35     -10.0224      2.00000
     36     -10.0160      2.00000
     37      -9.9699      2.00000
     38      -9.9611      2.00000
     39      -9.9361      2.00000
     40      -9.9207      2.00000
     41      -9.9104      2.00000
     42      -9.9041      2.00000
     43      -9.8633      2.00000
     44      -9.8402      2.00000
     45      -6.7661      2.00000
     46      -6.7479      2.00000
     47      -6.7350      2.00000
     48      -6.5522      2.00000
     49      -6.1702      2.00000
     50      -5.8026      2.00000
     51      -5.7078      2.00000
     52      -5.6962      2.00000
     53      -5.6927      2.00000
     54      -5.6780      2.00000
     55      -5.6068      2.00000
     56      -5.5220      2.00000
     57      -3.8900      2.00000
     58      -3.8380      2.00000
     59      -3.8214      2.00000
     60      -3.7015      2.00000
     61      -3.4384      2.00000
     62      -3.2628      2.00000
     63      -3.2372      2.00000
     64      -3.1888      2.00000
     65      -3.1847      2.00000
     66      -3.0837      2.00000
     67      -3.0550      2.00000
     68      -3.0038      2.00000
     69      -2.9701      2.00000
     70      -2.8794      2.00000
     71      -2.8587      2.00000
     72      -2.7722      2.00000
     73      -2.7649      2.00000
     74      -2.7587      2.00000
     75      -2.6748      2.00000
     76      -2.6714      2.00000
     77      -2.6505      2.00000
     78      -2.5769      2.00000
     79      -2.5528      2.00000
     80      -2.5134      2.00000
     81      -2.4648      2.00000
     82      -2.4267      2.00000
     83      -2.4088      2.00000
     84      -2.3719      2.00000
     85      -2.3596      2.00000
     86      -2.3010      2.00000
     87      -2.2595      2.00000
     88      -2.2103      2.00000
     89      -2.2071      2.00000
     90      -2.0793      2.00000
     91      -2.0352      2.00000
     92      -2.0237      2.00000
     93      -1.1095      2.00000
     94      -1.0387      2.00000
     95      -0.8532      2.00000
     96      -0.8264      2.00000
     97      -0.7534      2.00000
     98      -0.7220      2.00000
     99      -0.7079      2.00000
    100      -0.6457      2.00000
    101      -0.6428      2.00000
    102      -0.6411      2.00000
    103      -0.5822      2.00000
    104      -0.4726      2.00000
    105      -0.4612      2.00000
    106      -0.4277      2.00000
    107      -0.3908      2.00000
    108      -0.3466      2.00000
    109      -0.3047      2.00000
    110      -0.2948      2.00000
    111      -0.2766      2.00000
    112      -0.1604      2.00000
    113      -0.1565      2.00000
    114      -0.1508      2.00000
    115      -0.1138      2.00000
    116      -0.0633      2.00000
    117      -0.0582      2.00000
    118      -0.0282      2.00000
    119      -0.0200      2.00000
    120      -0.0108      2.00000
    121       0.0596      2.00000
    122       0.0599      2.00000
    123       0.1608      2.00000
    124       0.2025      2.00000
    125       0.2037      2.00000
    126       0.2055      2.00000
    127       0.2730      2.00000
    128       0.2902      2.00000
    129       0.2932      2.00000
    130       0.3198      2.00000
    131       0.3433      2.00000
    132       0.3905      2.00000
    133       0.4019      2.00000
    134       0.4239      2.00000
    135       0.4725      2.00000
    136       0.4983      2.00000
    137       0.5167      2.00000
    138       0.5426      2.00000
    139       0.5443      2.00000
    140       0.5803      2.00000
    141       0.6044      2.00000
    142       0.6211      2.00000
    143       0.6650      2.00000
    144       0.6756      2.00000
    145       0.7052      2.00000
    146       0.7509      2.00000
    147       0.7674      2.00000
    148       0.7886      2.00000
    149       0.8068      2.00000
    150       0.8346      2.00000
    151       0.8899      2.00000
    152       0.9082      2.00000
    153       0.9573      2.00000
    154       1.0078      2.00000
    155       1.0251      2.00000
    156       1.0325      2.00000
    157       1.0434      2.00000
    158       1.0889      2.00000
    159       1.0967      2.00000
    160       1.1030      2.00000
    161       1.1283      2.00000
    162       1.1904      2.00000
    163       1.2134      2.00000
    164       1.2357      2.00000
    165       1.2865      2.00000
    166       1.3109      2.00000
    167       1.3389      2.00000
    168       1.3531      2.00000
    169       1.3874      2.00000
    170       1.4078      2.00000
    171       1.4473      2.00000
    172       1.5476      2.00000
    173       1.5625      2.00000
    174       1.5720      2.00000
    175       1.6861      2.00000
    176       1.7104      2.00000
    177       4.2204      0.00000
    178       4.2549      0.00000
    179       4.3874      0.00000
    180       4.5833      0.00000
    181       4.5950      0.00000
    182       4.6208      0.00000
    183       4.6470      0.00000
    184       4.9083      0.00000
    185       4.9441      0.00000
    186       5.0183      0.00000
    187       5.0410      0.00000
    188       5.1872      0.00000
    189       5.2143      0.00000
    190       5.2236      0.00000
    191       5.3470      0.00000
    192       5.3586      0.00000
    193       5.3651      0.00000
    194       5.6028      0.00000
    195       5.6064      0.00000
    196       5.6343      0.00000
    197       5.6916      0.00000
    198       5.8156      0.00000
    199       5.8267      0.00000
    200       5.8425      0.00000
    201       5.9429      0.00000
    202       5.9522      0.00000
    203       5.9759      0.00000
    204       6.0001      0.00000
    205       6.0086      0.00000
    206       6.1210      0.00000
    207       6.1487      0.00000
    208       6.1972      0.00000
    209       6.2450      0.00000
    210       6.2680      0.00000
    211       6.4286      0.00000
    212       6.4425      0.00000
    213       6.4788      0.00000
    214       6.5220      0.00000
    215       6.5571      0.00000
    216       6.6434      0.00000
    217       6.6601      0.00000
    218       6.8171      0.00000
    219       6.8531      0.00000
    220       6.9026      0.00000
    221       6.9528      0.00000
    222       6.9840      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   0.003
 -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
  0.003  -0.001  -0.000  -0.000  -0.399
 total augmentation occupancy for first ion, spin component:           1
  0.567  -0.062  -0.028  -0.000  -0.033
 -0.062   0.007   0.004  -0.000   0.005
 -0.028   0.004   0.046   0.001  -0.003
 -0.000  -0.000   0.001   0.057  -0.015
 -0.033   0.005  -0.003  -0.015   0.072


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.070   0.127   0.000   0.196
  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   0.231
  6        0.082   0.148   0.000   0.230
  7        0.083   0.150   0.000   0.232
  8        0.082   0.148   0.000   0.230
  9        0.077   0.136   0.000   0.213
 10        0.078   0.137   0.000   0.215
 11        0.077   0.136   0.000   0.213
 12        0.077   0.136   0.000   0.213
 13        0.074   0.129   0.000   0.203
 14        0.074   0.129   0.000   0.203
 15        0.074   0.128   0.000   0.202
 16        0.074   0.130   0.000   0.204
 17        0.069   0.115   0.000   0.184
 18        0.069   0.115   0.000   0.183
 19        0.069   0.116   0.000   0.185
 20        0.069   0.116   0.000   0.185
 21        0.079   0.134   0.000   0.213
 22        0.079   0.134   0.000   0.213
 23        0.079   0.134   0.000   0.213
 24        0.079   0.134   0.000   0.213
 25        0.076   0.131   0.000   0.207
 26        0.076   0.130   0.000   0.206
 27        0.076   0.131   0.000   0.207
 28        0.076   0.130   0.000   0.206
 29        0.980   1.383   0.000   2.362
 30        0.980   1.380   0.000   2.360
 31        0.980   1.383   0.000   2.363
 32        0.980   1.382   0.000   2.362
 33        0.980   1.378   0.000   2.358
 34        0.980   1.379   0.000   2.359
 35        0.980   1.379   0.000   2.359
 36        0.980   1.380   0.000   2.359
 37        0.972   1.377   0.000   2.350
 38        0.972   1.375   0.000   2.348
 39        0.972   1.378   0.000   2.350
 40        0.972   1.377   0.000   2.349
 41        1.343   2.425   0.000   3.768
 42        1.344   2.422   0.000   3.766
 43        1.343   2.426   0.000   3.769
 44        1.343   2.424   0.000   3.768
 45        1.337   2.450   0.000   3.787
 46        1.337   2.448   0.000   3.785
 47        1.337   2.450   0.000   3.787
 48        1.337   2.451   0.000   3.787
 49        1.349   2.427   0.000   3.776
 50        1.349   2.428   0.000   3.777
 51        1.349   2.426   0.000   3.775
 52        1.349   2.428   0.000   3.777
 53        1.366   2.348   0.000   3.714
 54        1.366   2.350   0.000   3.716
 55        1.366   2.350   0.000   3.716
 56        1.366   2.350   0.000   3.716
 57        1.340   2.425   0.000   3.766
 58        1.341   2.425   0.000   3.765
 59        1.340   2.428   0.000   3.769
 60        1.340   2.426   0.000   3.766
 61        1.339   2.437   0.000   3.776
 62        1.339   2.437   0.000   3.776
 63        1.339   2.436   0.000   3.775
 64        1.339   2.437   0.000   3.777
 65        1.339   2.436   0.000   3.775
 66        1.339   2.437   0.000   3.776
 67        1.339   2.437   0.000   3.776
 68        1.339   2.437   0.000   3.775
 69        1.333   2.446   0.000   3.779
 70        1.334   2.444   0.000   3.778
 71        1.334   2.445   0.000   3.779
 72        1.334   2.444   0.000   3.778
 73        1.337   2.452   0.000   3.789
 74        1.336   2.452   0.000   3.788
 75        1.337   2.454   0.000   3.790
 76        1.337   2.452   0.000   3.788
 77        1.343   2.431   0.000   3.774
 78        1.343   2.429   0.000   3.773
 79        1.343   2.430   0.000   3.773
 80        1.343   2.430   0.000   3.773
 81        1.339   2.431   0.000   3.769
 82        1.339   2.429   0.000   3.768
 83        1.339   2.432   0.000   3.771
 84        1.339   2.429   0.000   3.768
------------------------------------------------
tot       72.899 127.065   0.000 199.963
 
    CHARGE:  cpu time    0.0240: real time    0.0241
    FORLOC:  cpu time    0.0210: real time    0.0211
    FORNL :  cpu time    0.1600: real time    0.1589
    FORCOR:  cpu time    0.0550: real time    0.0549
    FORHAR:  cpu time    0.0280: real time    0.0279
    MIXING:  cpu time    0.0020: real time    0.0025
    OFIELD:  cpu time    0.0000: real time    0.0001

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      280.00
  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
 -----------------------------------------------------------------------------------------------
   -.572E+01 -.464E+01 0.952E+00   0.528E+01 0.426E+01 -.928E+00   0.426E+00 0.363E+00 0.359E-02   -.590E-04 0.287E-04 -.375E-04
   -.555E+01 -.463E+01 0.930E+00   0.513E+01 0.424E+01 -.918E+00   0.385E+00 0.381E+00 0.135E-01   -.110E-03 0.549E-04 0.436E-04
   0.561E+01 0.473E+01 -.966E+00   -.518E+01 -.433E+01 0.940E+00   -.392E+00 -.399E+00 -.101E-02   0.485E-04 -.314E-04 -.151E-04
   0.573E+01 0.471E+01 -.101E+01   -.530E+01 -.432E+01 0.989E+00   -.417E+00 -.390E+00 0.829E-04   0.566E-04 0.966E-05 -.502E-04
   -.466E+01 0.134E+01 0.931E+00   0.446E+01 -.146E+01 -.118E+01   0.197E+00 0.140E+00 0.267E+00   -.176E-03 -.336E-04 0.409E-04
   -.472E+01 0.148E+01 0.956E+00   0.451E+01 -.159E+01 -.119E+01   0.212E+00 0.104E+00 0.252E+00   -.717E-04 0.714E-04 0.219E-04
   0.477E+01 -.133E+01 -.881E+00   -.454E+01 0.145E+01 0.113E+01   -.225E+00 -.134E+00 -.255E+00   0.680E-04 -.157E-04 -.976E-04
   0.460E+01 -.147E+01 -.970E+00   -.439E+01 0.159E+01 0.121E+01   -.198E+00 -.113E+00 -.248E+00   0.205E-04 -.543E-04 -.243E-04
   -.385E+01 -.351E+01 -.424E+01   0.381E+01 0.337E+01 0.432E+01   0.471E-01 0.137E+00 -.525E-01   0.146E-03 -.701E-04 0.748E-05
   -.392E+01 -.373E+01 -.435E+01   0.388E+01 0.357E+01 0.441E+01   0.506E-01 0.187E+00 -.276E-01   0.775E-04 -.316E-04 0.624E-04
   0.382E+01 0.338E+01 0.426E+01   -.379E+01 -.325E+01 -.434E+01   -.265E-01 -.118E+00 0.506E-01   -.814E-04 -.199E-04 -.555E-05
   0.395E+01 0.352E+01 0.426E+01   -.390E+01 -.337E+01 -.434E+01   -.596E-01 -.153E+00 0.441E-01   -.754E-04 0.257E-04 -.192E-04
   0.547E+01 -.182E+00 -.409E+00   -.507E+01 0.263E+00 0.367E+00   -.411E+00 -.510E-01 0.884E-01   -.404E-04 0.442E-04 0.135E-03
   0.544E+01 -.981E-01 -.269E+00   -.505E+01 0.185E+00 0.243E+00   -.406E+00 -.677E-01 0.566E-01   -.542E-04 0.366E-04 0.544E-04
   -.519E+01 -.816E-01 0.331E+00   0.481E+01 -.113E-01 -.291E+00   0.361E+00 0.102E+00 -.727E-01   0.110E-03 -.768E-04 -.123E-03
   -.547E+01 0.230E+00 0.337E+00   0.507E+01 -.312E+00 -.306E+00   0.414E+00 0.409E-01 -.683E-01   0.129E-03 0.106E-04 -.895E-04
   -.231E+01 0.266E+01 -.171E+01   0.249E+01 -.249E+01 0.181E+01   -.185E+00 -.201E+00 -.424E-01   0.128E-03 -.418E-04 0.250E-04
   -.251E+01 0.272E+01 -.120E+01   0.267E+01 -.253E+01 0.134E+01   -.145E+00 -.219E+00 -.125E+00   0.124E-03 0.113E-04 0.213E-04
   0.233E+01 -.281E+01 0.139E+01   -.250E+01 0.264E+01 -.151E+01   0.177E+00 0.216E+00 0.889E-01   -.195E-03 -.767E-04 -.291E-05
   0.247E+01 -.275E+01 0.136E+01   -.263E+01 0.257E+01 -.149E+01   0.128E+00 0.213E+00 0.106E+00   -.108E-03 0.109E-03 -.389E-04
   -.104E+01 -.493E+01 0.343E+01   0.532E+00 0.475E+01 -.326E+01   0.539E+00 0.246E+00 -.158E+00   -.132E-03 0.184E-04 -.347E-04
   -.106E+01 -.489E+01 0.332E+01   0.549E+00 0.469E+01 -.317E+01   0.532E+00 0.257E+00 -.138E+00   -.112E-03 0.898E-04 0.433E-04
   0.989E+00 0.488E+01 -.341E+01   -.484E+00 -.469E+01 0.324E+01   -.521E+00 -.256E+00 0.161E+00   0.795E-04 -.920E-04 0.530E-04
   0.897E+00 0.497E+01 -.355E+01   -.412E+00 -.480E+01 0.339E+01   -.489E+00 -.243E+00 0.174E+00   0.948E-04 -.316E-04 0.137E-04
   -.294E+01 -.707E+00 0.461E+01   0.299E+01 0.744E+00 -.412E+01   -.399E-01 -.343E-02 -.510E+00   0.175E-03 -.487E-04 0.576E-04
   -.265E+01 -.883E+00 0.441E+01   0.272E+01 0.905E+00 -.394E+01   -.868E-01 0.211E-01 -.467E+00   0.173E-03 0.453E-04 -.132E-04
   0.284E+01 0.848E+00 -.457E+01   -.289E+01 -.880E+00 0.408E+01   0.575E-01 -.145E-01 0.509E+00   -.120E-03 -.227E-04 -.422E-04
   0.285E+01 0.839E+00 -.459E+01   -.290E+01 -.864E+00 0.410E+01   0.507E-01 -.188E-01 0.517E+00   -.137E-03 0.151E-04 -.359E-04
   0.274E+02 -.102E+02 -.518E+01   -.299E+02 0.121E+02 0.536E+01   0.255E+01 -.190E+01 -.191E+00   -.542E-03 -.731E-03 -.118E-03
   0.281E+02 -.104E+02 -.503E+01   -.306E+02 0.123E+02 0.518E+01   0.249E+01 -.185E+01 -.128E+00   -.183E-03 -.228E-03 -.820E-03
   -.273E+02 0.103E+02 0.500E+01   0.299E+02 -.122E+02 -.518E+01   -.261E+01 0.192E+01 0.155E+00   0.750E-03 0.561E-03 0.810E-03
   -.278E+02 0.112E+02 0.474E+01   0.303E+02 -.130E+02 -.490E+01   -.255E+01 0.170E+01 0.159E+00   0.708E-03 0.160E-02 0.381E-03
   -.118E+02 -.938E+01 -.117E+02   0.128E+02 0.949E+01 0.129E+02   -.107E+01 -.192E+00 -.126E+01   -.596E-05 -.282E-03 0.164E-02
   -.124E+02 -.921E+01 -.118E+02   0.135E+02 0.937E+01 0.130E+02   -.106E+01 -.200E+00 -.119E+01   -.129E-03 0.258E-03 0.696E-03
   0.117E+02 0.100E+02 0.122E+02   -.129E+02 -.101E+02 -.134E+02   0.114E+01 0.149E-01 0.112E+01   -.957E-03 0.343E-03 -.539E-03
   0.123E+02 0.940E+01 0.116E+02   -.133E+02 -.952E+01 -.129E+02   0.104E+01 0.177E+00 0.127E+01   0.947E-04 0.563E-03 -.161E-02
   0.152E+02 0.255E+00 -.961E+01   -.151E+02 -.181E+00 0.906E+01   -.746E-01 -.521E-01 0.463E+00   -.194E-02 -.470E-03 0.151E-02
   0.153E+02 0.101E+01 -.938E+01   -.153E+02 -.869E+00 0.893E+01   -.860E-01 -.210E+00 0.400E+00   -.141E-02 0.106E-02 0.150E-02
   -.152E+02 -.432E+00 0.959E+01   0.151E+02 0.302E+00 -.911E+01   -.934E-02 0.157E+00 -.432E+00   0.232E-02 -.782E-03 -.188E-02
   -.155E+02 -.124E+01 0.978E+01   0.154E+02 0.110E+01 -.928E+01   0.832E-01 0.242E+00 -.448E+00   0.141E-02 -.107E-02 -.137E-02
   0.723E+02 0.477E+02 0.637E+02   -.735E+02 -.502E+02 -.648E+02   0.121E+01 0.249E+01 0.113E+01   -.133E-03 -.367E-03 0.481E-03
   0.721E+02 0.474E+02 0.637E+02   -.733E+02 -.499E+02 -.649E+02   0.121E+01 0.255E+01 0.115E+01   0.233E-03 0.104E-02 0.218E-03
   -.725E+02 -.479E+02 -.644E+02   0.737E+02 0.504E+02 0.655E+02   -.115E+01 -.247E+01 -.110E+01   0.422E-03 -.819E-03 -.149E-03
   -.724E+02 -.480E+02 -.642E+02   0.735E+02 0.505E+02 0.653E+02   -.119E+01 -.250E+01 -.105E+01   0.621E-04 0.134E-03 -.577E-03
   0.421E+02 0.529E+01 -.756E+02   -.428E+02 -.526E+01 0.788E+02   0.679E+00 -.764E-01 -.319E+01   -.717E-03 -.505E-03 -.673E-03
   0.421E+02 0.507E+01 -.748E+02   -.428E+02 -.504E+01 0.780E+02   0.709E+00 -.649E-01 -.330E+01   -.410E-03 -.142E-03 -.169E-03
   -.422E+02 -.523E+01 0.757E+02   0.429E+02 0.519E+01 -.790E+02   -.706E+00 0.936E-01 0.319E+01   0.825E-03 0.339E-03 0.527E-03
   -.422E+02 -.493E+01 0.755E+02   0.429E+02 0.491E+01 -.788E+02   -.675E+00 -.124E-02 0.319E+01   0.711E-03 0.105E-02 0.319E-03
   0.477E+02 -.970E+02 0.267E+02   -.485E+02 0.990E+02 -.283E+02   0.826E+00 -.205E+01 0.162E+01   -.195E-03 0.200E-03 -.109E-02
   0.479E+02 -.976E+02 0.268E+02   -.487E+02 0.995E+02 -.285E+02   0.853E+00 -.195E+01 0.165E+01   -.698E-03 0.895E-03 -.618E-04
   -.477E+02 0.968E+02 -.265E+02   0.486E+02 -.988E+02 0.282E+02   -.850E+00 0.208E+01 -.166E+01   0.130E-02 -.126E-02 0.116E-02
   -.477E+02 0.978E+02 -.269E+02   0.486E+02 -.998E+02 0.285E+02   -.849E+00 0.194E+01 -.161E+01   0.840E-03 -.646E-03 0.126E-02
   -.637E+01 0.596E+02 0.528E+02   0.642E+01 -.639E+02 -.564E+02   -.362E-01 0.431E+01 0.369E+01   -.129E-02 -.908E-03 0.623E-03
   -.594E+01 0.594E+02 0.530E+02   0.599E+01 -.637E+02 -.566E+02   -.490E-01 0.429E+01 0.366E+01   -.138E-02 0.295E-03 -.304E-03
   0.556E+01 -.594E+02 -.529E+02   -.558E+01 0.638E+02 0.565E+02   0.389E-01 -.429E+01 -.365E+01   0.719E-03 0.142E-03 0.511E-03
   0.580E+01 -.596E+02 -.532E+02   -.585E+01 0.639E+02 0.568E+02   0.548E-01 -.431E+01 -.365E+01   0.126E-02 0.130E-02 -.468E-03
   -.910E+02 0.451E+02 0.324E+02   0.931E+02 -.468E+02 -.338E+02   -.219E+01 0.170E+01 0.143E+01   0.982E-03 -.774E-03 0.103E-02
   -.912E+02 0.453E+02 0.321E+02   0.934E+02 -.470E+02 -.335E+02   -.218E+01 0.170E+01 0.141E+01   0.176E-02 0.609E-04 -.405E-04
   0.919E+02 -.456E+02 -.327E+02   -.941E+02 0.472E+02 0.341E+02   0.210E+01 -.161E+01 -.137E+01   -.190E-02 -.427E-03 -.229E-03
   0.912E+02 -.452E+02 -.321E+02   -.934E+02 0.468E+02 0.335E+02   0.219E+01 -.167E+01 -.143E+01   -.149E-02 0.997E-03 -.667E-03
   0.508E+01 0.586E+01 -.102E+03   -.480E+01 -.621E+01 0.106E+03   -.264E+00 0.372E+00 -.321E+01   0.332E-03 0.347E-03 -.207E-02
   0.458E+01 0.554E+01 -.102E+03   -.429E+01 -.586E+01 0.105E+03   -.248E+00 0.314E+00 -.323E+01   -.339E-03 0.416E-03 -.132E-02
   -.515E+01 -.503E+01 0.102E+03   0.487E+01 0.534E+01 -.105E+03   0.259E+00 -.324E+00 0.327E+01   -.131E-02 0.527E-04 0.141E-02
   -.483E+01 -.574E+01 0.103E+03   0.455E+01 0.604E+01 -.106E+03   0.253E+00 -.294E+00 0.316E+01   -.280E-03 0.526E-03 0.164E-02
   -.787E+01 -.910E+02 0.998E+01   0.720E+01 0.940E+02 -.106E+02   0.679E+00 -.293E+01 0.646E+00   -.282E-03 0.542E-03 -.504E-06
   -.740E+01 -.907E+02 0.101E+02   0.675E+01 0.936E+02 -.108E+02   0.663E+00 -.295E+01 0.691E+00   0.650E-04 0.104E-02 0.821E-03
   0.774E+01 0.907E+02 -.100E+02   -.708E+01 -.937E+02 0.107E+02   -.682E+00 0.293E+01 -.677E+00   -.233E-03 -.136E-02 -.593E-03
   0.762E+01 0.904E+02 -.971E+01   -.695E+01 -.934E+02 0.104E+02   -.676E+00 0.301E+01 -.705E+00   -.571E-03 -.541E-03 -.805E-04
   0.211E+02 0.909E+00 -.936E+02   -.217E+02 -.122E+01 0.966E+02   0.669E+00 0.289E+00 -.303E+01   -.181E-02 -.306E-03 -.883E-03
   0.210E+02 0.113E+01 -.933E+02   -.216E+02 -.143E+01 0.964E+02   0.675E+00 0.285E+00 -.310E+01   -.114E-02 0.150E-02 -.114E-02
   -.207E+02 -.976E+00 0.939E+02   0.213E+02 0.131E+01 -.970E+02   -.604E+00 -.322E+00 0.302E+01   0.215E-02 -.124E-02 0.554E-03
   -.211E+02 -.161E+01 0.934E+02   0.218E+02 0.194E+01 -.965E+02   -.670E+00 -.302E+00 0.307E+01   0.135E-02 -.102E-02 0.774E-03
   0.791E+01 -.928E+02 0.540E+01   -.729E+01 0.957E+02 -.586E+01   -.651E+00 -.289E+01 0.469E+00   -.149E-02 0.118E-02 0.140E-02
   0.774E+01 -.926E+02 0.527E+01   -.712E+01 0.955E+02 -.575E+01   -.657E+00 -.293E+01 0.524E+00   -.182E-02 0.965E-03 0.113E-02
   -.780E+01 0.933E+02 -.561E+01   0.719E+01 -.962E+02 0.606E+01   0.648E+00 0.282E+01 -.464E+00   0.161E-02 -.660E-03 -.139E-02
   -.739E+01 0.932E+02 -.531E+01   0.677E+01 -.960E+02 0.578E+01   0.656E+00 0.287E+01 -.513E+00   0.185E-02 -.554E-03 -.178E-02
   -.797E+02 0.570E+02 0.433E+02   0.812E+02 -.581E+02 -.444E+02   -.155E+01 0.111E+01 0.113E+01   -.358E-03 -.160E-02 -.241E-03
   -.789E+02 0.569E+02 0.427E+02   0.804E+02 -.581E+02 -.438E+02   -.159E+01 0.116E+01 0.117E+01   0.701E-03 -.366E-03 -.327E-03
   0.794E+02 -.567E+02 -.429E+02   -.809E+02 0.578E+02 0.440E+02   0.160E+01 -.113E+01 -.114E+01   -.488E-03 0.561E-03 0.176E-03
   0.793E+02 -.573E+02 -.429E+02   -.808E+02 0.585E+02 0.440E+02   0.155E+01 -.115E+01 -.117E+01   -.927E-03 0.229E-03 0.235E-03
   0.913E+02 0.192E+02 0.440E+02   -.933E+02 -.192E+02 -.460E+02   0.196E+01 -.623E-01 0.207E+01   -.181E-03 -.785E-04 0.129E-02
   0.904E+02 0.189E+02 0.437E+02   -.925E+02 -.189E+02 -.457E+02   0.207E+01 -.207E-01 0.208E+01   -.662E-03 0.111E-02 0.105E-02
   -.912E+02 -.194E+02 -.442E+02   0.932E+02 0.193E+02 0.462E+02   -.192E+01 0.607E-01 -.205E+01   0.153E-02 -.114E-02 -.166E-02
   -.908E+02 -.194E+02 -.436E+02   0.928E+02 0.194E+02 0.456E+02   -.200E+01 0.233E-01 -.211E+01   0.806E-03 -.101E-02 -.122E-02
 -----------------------------------------------------------------------------------------------
   0.231E-01 0.883E-01 -.948E-01   0.711E-13 -.213E-13 0.568E-13   -.247E-01 -.895E-01 0.974E-01   -.522E-03 -.339E-04 -.366E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92572      5.45916      8.32270        -0.013278     -0.015712      0.026820
      6.15311     11.35959      6.91582        -0.033358     -0.006785      0.025224
      7.97523      0.40695     -2.16877         0.032671      0.001102     -0.026931
      9.20175      6.31298     -3.58062         0.015495      0.005139     -0.018628
      5.09410      2.80187     -1.21970        -0.001730      0.015627      0.013515
      6.31861      8.72209     -2.63219        -0.000174     -0.009668      0.013390
      7.81926      3.04797      7.37190        -0.004095     -0.021133     -0.008894
      9.02841      8.95120      5.96382         0.008411      0.005951     -0.005811
     10.28308      2.83456     -1.11547        -0.000489      0.002479      0.031143
     11.50571      8.73099     -2.52424         0.008940      0.030193      0.034728
      2.61609      3.01211      7.27236         0.006548      0.015835     -0.022452
      3.84492      8.92961      5.85562        -0.013269     -0.005857     -0.031353
      0.52175      0.94809      9.13660        -0.013460      0.030086      0.047235
      1.74288      6.86088      7.72917        -0.012829      0.018771      0.031350
     12.39465      4.89557     -2.98919        -0.017536      0.009160     -0.032760
     13.60504     10.81972     -4.39104         0.016001     -0.041506     -0.037457
      8.38303      1.71319      4.74135        -0.001781     -0.033390      0.056735
      9.60384      7.61680      3.35153         0.023804     -0.037309      0.012024
      4.51476      4.12869      1.39954         0.000414      0.043978     -0.029069
      5.75259     10.03232     -0.00586        -0.028781      0.031634     -0.021913
      4.36206      1.66600      4.27145         0.033502      0.069197      0.009770
      5.58635      7.58561      2.85773         0.021666      0.062671      0.007659
      8.53748      4.17451      1.88336        -0.016398     -0.061936     -0.006697
      9.75291     10.09942      0.46765        -0.004124     -0.068484      0.010095
     10.95818      4.17812      5.69256         0.006564      0.034000     -0.022778
     12.19392     10.08622      4.27872        -0.016484      0.043513      0.002986
      1.93948      1.68337      0.45853        -0.000649     -0.046899      0.018704
      3.15894      7.59409     -0.95652        -0.000148     -0.043963      0.025588
      3.61954      5.60308      4.48227         0.038740     -0.011961     -0.020410
      4.83690     11.51410      3.07154         0.002060     -0.002691      0.018443
      9.28902      0.24760      1.67527        -0.034021      0.004463     -0.027174
     10.51054      6.15912      0.26229        -0.040150     -0.059305      0.003732
      7.28474      5.64925      5.11774         0.000771     -0.079096     -0.028235
      8.50325     11.55489      3.70365         0.042598     -0.034574      0.025161
      5.62136      0.21031      1.04244         0.009745     -0.060037     -0.072375
      6.84391      6.11301     -0.37101        -0.028514      0.053517      0.016434
      2.73225      4.08803     10.09155        -0.013200      0.021896     -0.077816
      3.95322      9.99991      8.68053        -0.037169     -0.065060     -0.050694
     10.17925      1.76206     -3.93419        -0.087368      0.025663      0.048881
     11.39408      7.67022     -5.34711         0.032287      0.101270      0.056425
      2.76650      4.27016      3.19727         0.004894      0.014709      0.004143
      3.98939     10.17577      1.78540         0.006279      0.073739      0.026454
     10.13437      1.58225      2.96054         0.026626     -0.018534      0.014235
     11.36108      7.49276      1.54344         0.004525     -0.024808      0.035839
      3.19007      5.32290      6.43712        -0.006246     -0.047276      0.019491
      4.40498     11.23465      5.03050         0.021667     -0.039355     -0.049591
      9.72358      0.52972     -0.27817        -0.018219      0.057250     -0.025121
     10.93991      6.44487     -1.69214         0.015875     -0.013219     -0.028976
      2.21408      1.61042      5.32221        -0.009537     -0.049969     -0.015243
      3.43466      7.51516      3.90440         0.001847      0.021045      0.001690
     10.69081      4.24043      0.83512        -0.001790      0.064684     -0.008761
     11.91172     10.15565     -0.57644        -0.009226     -0.029537      0.026918
      5.61176      4.80463      4.02807         0.014904     -0.000122      0.077635
      6.82919     10.71758      2.61956        -0.003001     -0.037633      0.041906
      7.29391      1.04681      2.12544         0.020658      0.030076     -0.047745
      8.51658      6.95336      0.71221         0.001519      0.036134     -0.025749
      8.74207      4.46246      4.29675         0.001271      0.049095     -0.007374
      9.95860     10.36477      2.88655        -0.006764      0.043461     -0.013332
      4.16833      1.39504      1.85529        -0.068817      0.011420      0.045990
      5.38933      7.30371      0.44779        -0.009892     -0.039393     -0.002868
      7.13249      5.37997      7.11447         0.015800      0.027762      0.003467
      8.34667     11.29365      5.70207         0.040561     -0.005947     -0.000397
      5.77474      0.46657     -0.95876        -0.020694     -0.010325      0.031574
      6.99827      6.37518     -2.36660        -0.027028      0.008948     -0.045924
      6.18081      1.70084      5.96680         0.011810      0.012284     -0.022069
      7.39856      7.61637      4.55557         0.008513     -0.007765      0.001998
      6.72356      4.14714      0.19089        -0.017506     -0.015902      0.010383
      7.94478     10.05984     -1.21821        -0.003660      0.042616     -0.016152
      2.85671      3.81339     -0.53534         0.037646     -0.019965      0.054465
      4.08109      9.72316     -1.94405         0.044605     -0.012394      0.002062
     10.04347      2.04218      6.69342        -0.014885      0.015504     -0.059853
     11.26760      7.94880      5.27837        -0.035281      0.025812     -0.019940
      1.75534      0.19825     11.16194        -0.035306      0.004618      0.009324
      2.97560      6.10996      9.74424        -0.038575     -0.023144      0.052477
     11.15196      5.65420     -5.00575         0.033959     -0.058054     -0.011119
     12.37571     11.56415     -6.41115         0.035670     -0.015581     -0.045158
      4.29865      3.11958      9.15002        -0.040223     -0.053633      0.014544
      5.51918      9.02639      7.73373        -0.076498     -0.027442      0.050157
      8.60617      2.72991     -2.99275         0.082863      0.047382     -0.028156
      9.82761      8.64191     -4.40180         0.054226      0.038980     -0.044296
      0.99381      3.47419      9.16518        -0.067224     -0.026602      0.012320
      2.21008      9.38293      7.75454         0.012573     -0.002454      0.019790
     11.91385      2.37969     -3.00965         0.094081      0.028142      0.010361
     13.13247      8.29027     -4.41757         0.034660      0.003349     -0.041797
 -----------------------------------------------------------------------------------
    total drift:                               -0.002129     -0.001262      0.002200


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -368.92352019 eV

  energy  without entropy=     -368.92352019  energy(sigma->0) =     -368.92352019
 
 d Force = 0.2953387E-02[ 0.259E-02, 0.331E-02]  d Energy = 0.2952854E-02 0.533E-06
 d Force = 0.5802505E+00[ 0.578E+00, 0.583E+00]  d Ewald  = 0.5802512E+00-0.682E-06


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


    POTLOK:  cpu time    0.0420: real time    0.0416


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.120340    0.057899
  FORCE total and by dimension    0.530649    0.101270
  Stress total and by dimension    0.000000    0.000000

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -368.923520  see above
  kinetic energy EKIN   =         0.034643
  kin. lattice  EKIN_LAT=         0.000000  (temperature    3.23 K)
  nose potential ES     =        -1.712572
  nose kinetic   EPS    =         1.284370
  ---------------------------------------------------
  total energy   ETOTAL =      -369.317078 eV

  maximum distance moved by ions :      0.45E-03


 mean value of Nose-termostat <S>:     0.816 mean value of <T> :     3.229
 mean temperature <T/S>/<1/S>  :     3.229

    WAVPRE:  cpu time    0.0600: real time    0.0598
 FEWALD executed in parallel
    FEWALD:  cpu time    0.0020: real time    0.0024

 real space projection operators:
  total allocation   :       9068.11 KBytes
  max/ min on nodes  :       2267.62       2266.28

    ORTHCH:  cpu time    0.0490: real time    0.0496
 Prediction of Wavefunctions ALPHA= 2.077 BETA=-1.077
     LOOP+:  cpu time    1.8177: real time    1.8615


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


    POTLOK:  cpu time    0.0330: real time    0.0336
    SETDIJ:  cpu time    0.0050: real time    0.0048
     EDDAV:  cpu time    0.3639: real time    0.3637
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0300: real time    0.0311
    MIXING:  cpu time    0.0020: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.4359: real time    0.4375

 eigenvalue-minimisations  :   300
 total energy-change (2. order) :-0.2934026E-02  (-0.7148917E-05)
 number of electron     352.0000040 magnetization 
 augmentation part      -42.0670076 magnetization 

 Broyden mixing:
  rms(total) = 0.31342E-03    rms(broyden)= 0.31318E-03
  rms(prec ) = 0.44225E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11229.93695918
  -Hartree energ DENC   =     -3493.01398974
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.50419708
  PAW double counting   =      5824.50145259    -5439.55827459
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1248.30862750
  atomic energy  EATOM  =     14440.52152418
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -368.92645442 eV

  energy without entropy =     -368.92645442  energy(sigma->0) =     -368.92645442


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




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


    POTLOK:  cpu time    0.0330: real time    0.0334
    SETDIJ:  cpu time    0.0050: real time    0.0048
    EDDIAG:  cpu time    0.0720: real time    0.0726
  RMM-DIIS:  cpu time    0.1800: real time    0.1798
    ORTHCH:  cpu time    0.0080: real time    0.0077
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0260: real time    0.0260
    MIXING:  cpu time    0.0030: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.3279: real time    0.3380

 eigenvalue-minimisations  :   246
 total energy-change (2. order) :-0.2038798E-04  (-0.2041326E-04)
 number of electron     352.0000040 magnetization 
 augmentation part      -42.0670419 magnetization 

 Broyden mixing:
  rms(total) = 0.30952E-03    rms(broyden)= 0.30931E-03
  rms(prec ) = 0.46396E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4689
  2.7798  2.6900  2.5196  2.1561  2.1561  1.6514  1.4542  1.4542  0.9069  0.9069
  1.2286  1.2286  0.5456  0.6644  0.9210  0.9210  0.9075  1.3492

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11229.93695918
  -Hartree energ DENC   =     -3493.01478747
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.50440602
  PAW double counting   =      5824.51297718    -5439.56988208
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1248.30797619
  atomic energy  EATOM  =     14440.52152418
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -368.92647481 eV

  energy without entropy =     -368.92647481  energy(sigma->0) =     -368.92647481


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




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


    POTLOK:  cpu time    0.0330: real time    0.0336
    SETDIJ:  cpu time    0.0060: real time    0.0048
    EDDIAG:  cpu time    0.0730: real time    0.0728
  RMM-DIIS:  cpu time    0.1700: real time    0.1702
    ORTHCH:  cpu time    0.0080: real time    0.0078
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0260: real time    0.0259
    MIXING:  cpu time    0.0030: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    0.3200: real time    0.3265

 eigenvalue-minimisations  :   222
 total energy-change (2. order) :-0.4012953E-05  (-0.4730222E-05)
 number of electron     352.0000040 magnetization 
 augmentation part      -42.0670315 magnetization 

 Broyden mixing:
  rms(total) = 0.20323E-03    rms(broyden)= 0.20312E-03
  rms(prec ) = 0.28583E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4517
  2.8630  2.6341  2.5247  2.1639  2.1639  1.0405  1.0405  1.6526  1.4569  1.4569
  1.2413  1.2413  0.7407  0.7407  1.3162  0.6390  0.8792  0.8792  0.9077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11229.93695918
  -Hartree energ DENC   =     -3493.01189804
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.50413699
  PAW double counting   =      5824.51411440    -5439.57102412
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1248.31059578
  atomic energy  EATOM  =     14440.52152418
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -368.92647882 eV

  energy without entropy =     -368.92647882  energy(sigma->0) =     -368.92647882


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




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


    POTLOK:  cpu time    0.0340: real time    0.0337
    SETDIJ:  cpu time    0.0050: real time    0.0049
    EDDIAG:  cpu time    0.0720: real time    0.0722
  RMM-DIIS:  cpu time    0.1440: real time    0.1436
    ORTHCH:  cpu time    0.0080: real time    0.0078
       DOS:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2640: real time    0.2723

 eigenvalue-minimisations  :   108
 total energy-change (2. order) :-0.8914849E-06  (-0.1033745E-05)
 number of electron     352.0000040 magnetization 
 augmentation part      -42.0670315 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11229.93695918
  -Hartree energ DENC   =     -3493.01406190
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.50424287
  PAW double counting   =      5824.51598404    -5439.57291341
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1248.30851904
  atomic energy  EATOM  =     14440.52152418
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -368.92647971 eV

  energy without entropy =     -368.92647971  energy(sigma->0) =     -368.92647971


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




 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 -27.4181       2 -27.4205       3 -27.4151       4 -27.4134       5 -27.3348
       6 -27.3433       7 -27.3182       8 -27.3341       9 -27.3237      10 -27.3131
      11 -27.3303      12 -27.3327      13 -27.4140      14 -27.4009      15 -27.4168
      16 -27.4006      17 -27.8994      18 -27.8943      19 -27.8865      20 -27.8854
      21 -27.6349      22 -27.6248      23 -27.6275      24 -27.6282      25 -27.4148
      26 -27.4146      27 -27.4227      28 -27.4092      29 -88.1465      30 -88.1596
      31 -88.1530      32 -88.1427      33 -88.3708      34 -88.3605      35 -88.3762
      36 -88.3574      37 -87.9887      38 -87.9947      39 -87.9855      40 -87.9835
      41 -88.6340      42 -88.6430      43 -88.6467      44 -88.6301      45 -88.5878
      46 -88.5949      47 -88.5889      48 -88.5811      49 -88.5137      50 -88.5018
      51 -88.4968      52 -88.5087      53 -89.7496      54 -89.7628      55 -89.7687
      56 -89.7436      57 -88.8772      58 -88.8681      59 -88.8909      60 -88.8656
      61 -88.7521      62 -88.7387      63 -88.7495      64 -88.7371      65 -88.8414
      66 -88.8608      67 -88.8446      68 -88.8530      69 -88.4571      70 -88.4492
      71 -88.4457      72 -88.4455      73 -88.3573      74 -88.3432      75 -88.3529
      76 -88.3448      77 -88.4173      78 -88.4259      79 -88.4061      80 -88.4107
      81 -88.4537      82 -88.4554      83 -88.4666      84 -88.4435
 
 
 
 E-fermi :   1.9730     XC(G=0):  -8.1285     alpha+bet : -8.9960


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.6273      2.00000
      2     -13.5823      2.00000
      3     -13.5739      2.00000
      4     -13.5575      2.00000
      5     -12.9667      2.00000
      6     -12.9626      2.00000
      7     -12.9391      2.00000
      8     -12.9283      2.00000
      9     -12.9251      2.00000
     10     -12.9158      2.00000
     11     -12.9036      2.00000
     12     -12.8711      2.00000
     13     -10.8490      2.00000
     14     -10.8410      2.00000
     15     -10.8316      2.00000
     16     -10.8028      2.00000
     17     -10.5162      2.00000
     18     -10.4757      2.00000
     19     -10.4519      2.00000
     20     -10.4264      2.00000
     21     -10.4134      2.00000
     22     -10.4063      2.00000
     23     -10.3192      2.00000
     24     -10.3036      2.00000
     25     -10.2603      2.00000
     26     -10.2469      2.00000
     27     -10.2305      2.00000
     28     -10.2275      2.00000
     29     -10.2082      2.00000
     30     -10.1836      2.00000
     31     -10.0632      2.00000
     32     -10.0611      2.00000
     33     -10.0442      2.00000
     34     -10.0332      2.00000
     35     -10.0249      2.00000
     36     -10.0187      2.00000
     37      -9.9696      2.00000
     38      -9.9610      2.00000
     39      -9.9328      2.00000
     40      -9.9170      2.00000
     41      -9.9070      2.00000
     42      -9.9002      2.00000
     43      -9.8624      2.00000
     44      -9.8402      2.00000
     45      -6.7661      2.00000
     46      -6.7474      2.00000
     47      -6.7347      2.00000
     48      -6.5521      2.00000
     49      -6.1702      2.00000
     50      -5.8029      2.00000
     51      -5.7080      2.00000
     52      -5.6967      2.00000
     53      -5.6927      2.00000
     54      -5.6784      2.00000
     55      -5.6073      2.00000
     56      -5.5221      2.00000
     57      -3.8899      2.00000
     58      -3.8377      2.00000
     59      -3.8209      2.00000
     60      -3.7009      2.00000
     61      -3.4384      2.00000
     62      -3.2621      2.00000
     63      -3.2361      2.00000
     64      -3.1880      2.00000
     65      -3.1839      2.00000
     66      -3.0831      2.00000
     67      -3.0546      2.00000
     68      -3.0037      2.00000
     69      -2.9687      2.00000
     70      -2.8799      2.00000
     71      -2.8583      2.00000
     72      -2.7724      2.00000
     73      -2.7649      2.00000
     74      -2.7584      2.00000
     75      -2.6750      2.00000
     76      -2.6704      2.00000
     77      -2.6497      2.00000
     78      -2.5756      2.00000
     79      -2.5526      2.00000
     80      -2.5130      2.00000
     81      -2.4644      2.00000
     82      -2.4263      2.00000
     83      -2.4079      2.00000
     84      -2.3713      2.00000
     85      -2.3595      2.00000
     86      -2.3011      2.00000
     87      -2.2590      2.00000
     88      -2.2103      2.00000
     89      -2.2064      2.00000
     90      -2.0791      2.00000
     91      -2.0352      2.00000
     92      -2.0228      2.00000
     93      -1.1090      2.00000
     94      -1.0378      2.00000
     95      -0.8526      2.00000
     96      -0.8269      2.00000
     97      -0.7532      2.00000
     98      -0.7215      2.00000
     99      -0.7070      2.00000
    100      -0.6453      2.00000
    101      -0.6423      2.00000
    102      -0.6408      2.00000
    103      -0.5820      2.00000
    104      -0.4725      2.00000
    105      -0.4615      2.00000
    106      -0.4269      2.00000
    107      -0.3902      2.00000
    108      -0.3456      2.00000
    109      -0.3035      2.00000
    110      -0.2944      2.00000
    111      -0.2760      2.00000
    112      -0.1598      2.00000
    113      -0.1564      2.00000
    114      -0.1501      2.00000
    115      -0.1144      2.00000
    116      -0.0635      2.00000
    117      -0.0578      2.00000
    118      -0.0271      2.00000
    119      -0.0197      2.00000
    120      -0.0103      2.00000
    121       0.0592      2.00000
    122       0.0594      2.00000
    123       0.1619      2.00000
    124       0.2022      2.00000
    125       0.2040      2.00000
    126       0.2061      2.00000
    127       0.2730      2.00000
    128       0.2902      2.00000
    129       0.2925      2.00000
    130       0.3194      2.00000
    131       0.3425      2.00000
    132       0.3898      2.00000
    133       0.4024      2.00000
    134       0.4234      2.00000
    135       0.4729      2.00000
    136       0.4981      2.00000
    137       0.5171      2.00000
    138       0.5439      2.00000
    139       0.5454      2.00000
    140       0.5792      2.00000
    141       0.6054      2.00000
    142       0.6225      2.00000
    143       0.6652      2.00000
    144       0.6759      2.00000
    145       0.7043      2.00000
    146       0.7519      2.00000
    147       0.7665      2.00000
    148       0.7884      2.00000
    149       0.8075      2.00000
    150       0.8344      2.00000
    151       0.8892      2.00000
    152       0.9089      2.00000
    153       0.9575      2.00000
    154       1.0082      2.00000
    155       1.0254      2.00000
    156       1.0317      2.00000
    157       1.0446      2.00000
    158       1.0898      2.00000
    159       1.0959      2.00000
    160       1.1035      2.00000
    161       1.1291      2.00000
    162       1.1895      2.00000
    163       1.2142      2.00000
    164       1.2363      2.00000
    165       1.2869      2.00000
    166       1.3113      2.00000
    167       1.3384      2.00000
    168       1.3538      2.00000
    169       1.3880      2.00000
    170       1.4077      2.00000
    171       1.4466      2.00000
    172       1.5474      2.00000
    173       1.5627      2.00000
    174       1.5708      2.00000
    175       1.6856      2.00000
    176       1.7095      2.00000
    177       4.2194      0.00000
    178       4.2560      0.00000
    179       4.3886      0.00000
    180       4.5844      0.00000
    181       4.5940      0.00000
    182       4.6224      0.00000
    183       4.6479      0.00000
    184       4.9079      0.00000
    185       4.9433      0.00000
    186       5.0187      0.00000
    187       5.0413      0.00000
    188       5.1860      0.00000
    189       5.2132      0.00000
    190       5.2247      0.00000
    191       5.3468      0.00000
    192       5.3585      0.00000
    193       5.3655      0.00000
    194       5.6021      0.00000
    195       5.6057      0.00000
    196       5.6335      0.00000
    197       5.6908      0.00000
    198       5.8168      0.00000
    199       5.8255      0.00000
    200       5.8408      0.00000
    201       5.9408      0.00000
    202       5.9503      0.00000
    203       5.9763      0.00000
    204       6.0004      0.00000
    205       6.0085      0.00000
    206       6.1176      0.00000
    207       6.1493      0.00000
    208       6.1944      0.00000
    209       6.2443      0.00000
    210       6.2660      0.00000
    211       6.4259      0.00000
    212       6.4415      0.00000
    213       6.4759      0.00000
    214       6.5191      0.00000
    215       6.5554      0.00000
    216       6.6438      0.00000
    217       6.6625      0.00000
    218       6.8163      0.00000
    219       6.8563      0.00000
    220       6.8962      0.00000
    221       6.9536      0.00000
    222       6.9837      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   0.003
 -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
  0.003  -0.001  -0.000  -0.000  -0.399
 total augmentation occupancy for first ion, spin component:           1
  0.567  -0.062  -0.028  -0.000  -0.033
 -0.062   0.007   0.004  -0.000   0.005
 -0.028   0.004   0.046   0.001  -0.003
 -0.000  -0.000   0.001   0.057  -0.015
 -0.033   0.005  -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   0.127   0.000   0.197
  3        0.070   0.126   0.000   0.196
  4        0.070   0.127   0.000   0.197
  5        0.082   0.149   0.000   0.231
  6        0.082   0.148   0.000   0.230
  7        0.083   0.150   0.000   0.232
  8        0.082   0.148   0.000   0.230
  9        0.077   0.136   0.000   0.214
 10        0.078   0.137   0.000   0.215
 11        0.077   0.136   0.000   0.213
 12        0.077   0.136   0.000   0.213
 13        0.074   0.129   0.000   0.203
 14        0.074   0.129   0.000   0.203
 15        0.074   0.128   0.000   0.202
 16        0.074   0.130   0.000   0.204
 17        0.069   0.115   0.000   0.184
 18        0.069   0.115   0.000   0.183
 19        0.069   0.116   0.000   0.185
 20        0.069   0.116   0.000   0.185
 21        0.079   0.134   0.000   0.212
 22        0.079   0.134   0.000   0.213
 23        0.079   0.134   0.000   0.212
 24        0.079   0.134   0.000   0.213
 25        0.076   0.131   0.000   0.207
 26        0.076   0.130   0.000   0.206
 27        0.076   0.131   0.000   0.207
 28        0.076   0.130   0.000   0.206
 29        0.980   1.383   0.000   2.362
 30        0.980   1.380   0.000   2.360
 31        0.980   1.383   0.000   2.363
 32        0.980   1.382   0.000   2.362
 33        0.980   1.377   0.000   2.357
 34        0.980   1.379   0.000   2.358
 35        0.980   1.379   0.000   2.359
 36        0.980   1.379   0.000   2.359
 37        0.972   1.377   0.000   2.349
 38        0.972   1.375   0.000   2.347
 39        0.972   1.378   0.000   2.350
 40        0.972   1.377   0.000   2.349
 41        1.343   2.425   0.000   3.768
 42        1.344   2.422   0.000   3.766
 43        1.343   2.426   0.000   3.769
 44        1.343   2.425   0.000   3.768
 45        1.337   2.450   0.000   3.787
 46        1.337   2.448   0.000   3.785
 47        1.337   2.451   0.000   3.787
 48        1.337   2.451   0.000   3.787
 49        1.349   2.427   0.000   3.775
 50        1.349   2.427   0.000   3.776
 51        1.349   2.426   0.000   3.774
 52        1.349   2.428   0.000   3.776
 53        1.366   2.348   0.000   3.714
 54        1.366   2.350   0.000   3.716
 55        1.366   2.350   0.000   3.716
 56        1.366   2.350   0.000   3.716
 57        1.340   2.425   0.000   3.765
 58        1.341   2.424   0.000   3.765
 59        1.340   2.428   0.000   3.768
 60        1.340   2.425   0.000   3.766
 61        1.339   2.437   0.000   3.777
 62        1.339   2.437   0.000   3.777
 63        1.339   2.437   0.000   3.776
 64        1.339   2.438   0.000   3.777
 65        1.339   2.436   0.000   3.775
 66        1.339   2.436   0.000   3.775
 67        1.339   2.437   0.000   3.776
 68        1.339   2.436   0.000   3.775
 69        1.333   2.446   0.000   3.780
 70        1.334   2.444   0.000   3.778
 71        1.334   2.446   0.000   3.779
 72        1.334   2.445   0.000   3.778
 73        1.337   2.452   0.000   3.788
 74        1.336   2.452   0.000   3.788
 75        1.337   2.454   0.000   3.790
 76        1.337   2.452   0.000   3.788
 77        1.343   2.430   0.000   3.773
 78        1.343   2.429   0.000   3.772
 79        1.343   2.430   0.000   3.773
 80        1.343   2.430   0.000   3.773
 81        1.339   2.431   0.000   3.769
 82        1.339   2.429   0.000   3.768
 83        1.339   2.432   0.000   3.771
 84        1.339   2.429   0.000   3.768
------------------------------------------------
tot       72.898 127.061   0.000 199.959
 
    CHARGE:  cpu time    0.0240: real time    0.0242
    FORLOC:  cpu time    0.0210: real time    0.0212
    FORNL :  cpu time    0.1610: real time    0.1600
    FORCOR:  cpu time    0.0540: real time    0.0549
    FORHAR:  cpu time    0.0280: real time    0.0279
    MIXING:  cpu time    0.0030: real time    0.0026
    OFIELD:  cpu time    0.0000: real time    0.0001

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      280.00
  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
 -----------------------------------------------------------------------------------------------
   -.575E+01 -.463E+01 0.954E+00   0.531E+01 0.426E+01 -.930E+00   0.433E+00 0.362E+00 0.142E-02   -.103E-03 -.163E-04 -.440E-04
   -.556E+01 -.462E+01 0.933E+00   0.514E+01 0.423E+01 -.921E+00   0.388E+00 0.382E+00 0.115E-01   -.139E-03 -.127E-04 -.509E-04
   0.563E+01 0.473E+01 -.974E+00   -.520E+01 -.433E+01 0.945E+00   -.396E+00 -.402E+00 0.226E-02   0.756E-04 0.984E-05 0.289E-04
   0.576E+01 0.471E+01 -.102E+01   -.532E+01 -.432E+01 0.996E+00   -.423E+00 -.392E+00 0.261E-02   0.131E-03 -.470E-04 -.705E-05
   -.464E+01 0.133E+01 0.960E+00   0.444E+01 -.145E+01 -.121E+01   0.193E+00 0.138E+00 0.263E+00   -.694E-04 0.375E-04 0.734E-04
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 -----------------------------------------------------------------------------------------------
   0.209E-01 0.936E-01 -.110E+00   0.156E-12 0.462E-13 -.419E-12   -.222E-01 -.954E-01 0.112E+00   -.353E-03 0.233E-02 0.126E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92486      5.45932      8.32334        -0.010827     -0.016992      0.025899
      6.15285     11.35850      6.91705        -0.033486     -0.006846      0.024338
      7.97573      0.40862     -2.16973         0.032142      0.000056     -0.026152
      9.20275      6.31410     -3.58149         0.014078      0.004788     -0.017526
      5.09476      2.80175     -1.21873        -0.003330      0.017162      0.009327
      6.31986      8.72289     -2.63138        -0.001261     -0.010771      0.008547
      7.81955      3.04773      7.37046        -0.004538     -0.022251     -0.004288
      9.02729      8.95050      5.96289         0.009865      0.006357     -0.001106
     10.28208      2.83428     -1.11323         0.000620      0.002658      0.025043
     11.50521      8.72925     -2.52160         0.009945      0.033252      0.029212
      2.61619      3.01207      7.27044         0.006903      0.017135     -0.016746
      3.84581      8.93016      5.85273        -0.014618     -0.006472     -0.025817
      0.52190      0.94876      9.13869        -0.013480      0.029289      0.043868
      1.74314      6.86168      7.73150        -0.013118      0.017003      0.025995
     12.39534      4.89458     -2.99224        -0.019559      0.012503     -0.028075
     13.60494     10.81969     -4.39285         0.016719     -0.041666     -0.032869
      8.38395      1.71063      4.74138        -0.005159     -0.034047      0.058170
      9.60531      7.61320      3.35374         0.021673     -0.038244      0.009305
      4.51263      4.13011      1.39787         0.003895      0.044913     -0.027578
      5.75235     10.03251     -0.00656        -0.027996      0.032545     -0.019867
      4.36285      1.66935      4.27234         0.030804      0.068815      0.007615
      5.58742      7.59015      2.85820         0.018537      0.062214      0.006182
      8.53611      4.16975      1.88234        -0.012866     -0.061298     -0.004202
      9.75104     10.09660      0.46633         0.001037     -0.068361      0.013791
     10.95652      4.18205      5.69054         0.007084      0.029347     -0.023351
     12.19399     10.09003      4.27685        -0.018840      0.039249      0.003597
      1.94003      1.68062      0.45974         0.000074     -0.043116      0.019913
      3.15935      7.59145     -0.95571         0.000581     -0.040072      0.026898
      3.62007      5.60241      4.48245         0.039516      0.006302     -0.023327
      4.83679     11.51357      3.07199         0.004764      0.016490      0.015425
      9.28886      0.24813      1.67505        -0.036860     -0.013153     -0.023181
     10.51049      6.15948      0.26199        -0.042246     -0.073063      0.003933
      7.28478      5.64909      5.11879         0.003885     -0.068478     -0.059062
      8.50319     11.55427      3.70457         0.047092     -0.023642     -0.006281
      5.62140      0.21094      1.04147         0.000980     -0.067416     -0.039715
      6.84402      6.11312     -0.37186        -0.032418      0.043215      0.045767
      2.73169      4.08787     10.09215        -0.000555      0.022517     -0.100362
      3.95260      9.99953      8.68130        -0.023918     -0.063190     -0.075274
     10.18008      1.76227     -3.93476        -0.098637      0.025200      0.072850
     11.39469      7.67050     -5.34788         0.018491      0.097827      0.081142
      2.76662      4.27104      3.19692         0.001030      0.005535      0.002006
      3.98985     10.17623      1.78506         0.000214      0.068672      0.024299
     10.13363      1.58150      2.96122         0.034122     -0.010640      0.017694
     11.36113      7.49201      1.54338         0.008181     -0.018472      0.041536
      3.19103      5.32230      6.43726        -0.010613     -0.044018      0.021173
      4.40527     11.23429      5.03097         0.018601     -0.037126     -0.049399
      9.72358      0.53053     -0.27790        -0.015375      0.055616     -0.030791
     10.93945      6.44607     -1.69230         0.020049     -0.022558     -0.030775
      2.21376      1.61068      5.32241        -0.007272     -0.063933     -0.013640
      3.43438      7.51492      3.90373         0.005750      0.011150      0.005459
     10.69091      4.24019      0.83498        -0.004334      0.074430     -0.010364
     11.91184     10.15565     -0.57646        -0.013665     -0.019637      0.025798
      5.61155      4.80406      4.02819         0.024546      0.002146      0.080459
      6.82846     10.71722      2.61991         0.006719     -0.035835      0.043341
      7.29421      1.04752      2.12509         0.013294      0.027080     -0.050542
      8.51709      6.95354      0.71165        -0.007070      0.035628     -0.024495
      8.74305      4.46353      4.29632        -0.005765      0.052324     -0.006175
      9.95897     10.36466      2.88622        -0.013621      0.047135     -0.011234
      4.16764      1.39513      1.85534        -0.060343      0.007523      0.043715
      5.38899      7.30331      0.44814        -0.004299     -0.041653     -0.006253
      7.13321      5.37975      7.11420         0.012879      0.027089      0.021389
      8.34658     11.29375      5.70161         0.040069     -0.009090      0.020845
      5.77415      0.46618     -0.95837        -0.016760     -0.008517      0.009845
      6.99809      6.37461     -2.36608        -0.024769      0.012655     -0.067149
      6.18122      1.70096      5.96672         0.010894     -0.000056     -0.018654
      7.39855      7.61716      4.55559         0.007506     -0.023414      0.007112
      6.72287      4.14650      0.19115        -0.016552     -0.002833      0.006478
      7.94424     10.05982     -1.21777        -0.002257      0.053997     -0.021476
      2.85654      3.81380     -0.53569         0.034745     -0.024487      0.066855
      4.08150      9.72353     -1.94429         0.041576     -0.018325      0.015201
     10.04288      2.04234      6.69404        -0.009841      0.019321     -0.076020
     11.26743      7.94846      5.27862        -0.031227      0.032330     -0.032946
      1.75500      0.19860     11.16218        -0.034580     -0.007553      0.010466
      2.97520      6.11036      9.74375        -0.038165     -0.032122      0.058436
     11.15245      5.65374     -5.00598         0.033853     -0.046087     -0.013565
     12.37668     11.56385     -6.41070         0.034110     -0.006075     -0.050787
      4.29852      3.11867      9.14989        -0.049964     -0.045206      0.022919
      5.51888      9.02509      7.73302        -0.088057     -0.017113      0.062470
      8.60631      2.73051     -2.99251         0.091634      0.040960     -0.035646
      9.82774      8.64271     -4.40132         0.063496      0.030572     -0.054984
      0.99364      3.47415      9.16534        -0.069572     -0.025923      0.012862
      2.20965      9.38276      7.75483         0.014398     -0.000590      0.020347
     11.91439      2.38010     -3.00979         0.092827      0.026024      0.009477
     13.13243      8.29058     -4.41747         0.037043      0.001822     -0.044266
 -----------------------------------------------------------------------------------
    total drift:                               -0.001594      0.000508      0.003058


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -368.92647971 eV

  energy  without entropy=     -368.92647971  energy(sigma->0) =     -368.92647971
 
 d Force = 0.2954806E-02[ 0.256E-02, 0.335E-02]  d Energy = 0.2959517E-02-0.471E-05
 d Force = 0.6191402E+00[ 0.616E+00, 0.622E+00]  d Ewald  = 0.6191401E+00 0.401E-07


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


    POTLOK:  cpu time    0.0420: real time    0.0416


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.128437    0.060554
  FORCE total and by dimension    0.554987    0.100362
  Stress total and by dimension    0.000000    0.000000

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -368.926480  see above
  kinetic energy EKIN   =         0.041864
  kin. lattice  EKIN_LAT=         0.000000  (temperature    3.90 K)
  nose potential ES     =        -2.615869
  nose kinetic   EPS    =         1.956045
  ---------------------------------------------------
  total energy   ETOTAL =      -369.544440 eV

  maximum distance moved by ions :      0.50E-03


 mean value of Nose-termostat <S>:     0.763 mean value of <T> :     3.902
 mean temperature <T/S>/<1/S>  :     3.902

    WAVPRE:  cpu time    0.0590: real time    0.0598
 FEWALD executed in parallel
    FEWALD:  cpu time    0.0030: real time    0.0024

 real space projection operators:
  total allocation   :       9069.13 KBytes
  max/ min on nodes  :       2267.78       2267.09

    ORTHCH:  cpu time    0.0490: real time    0.0493
 Prediction of Wavefunctions ALPHA= 2.101 BETA=-1.100
    POTLOK:  cpu time    0.0380: real time    0.0386
    EDDIAG:  cpu time    0.0750: real time    0.0740
 writing wavefunctions
     LOOP+:  cpu time    2.0537: real time    2.1048
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.070   0.126   0.000   0.196
  2        0.070   0.127   0.000   0.197
  3        0.070   0.126   0.000   0.196
  4        0.070   0.127   0.000   0.197
  5        0.082   0.149   0.000   0.231
  6        0.082   0.148   0.000   0.229
  7        0.083   0.150   0.000   0.232
  8        0.082   0.148   0.000   0.230
  9        0.077   0.136   0.000   0.214
 10        0.078   0.137   0.000   0.215
 11        0.077   0.136   0.000   0.213
 12        0.077   0.136   0.000   0.213
 13        0.074   0.129   0.000   0.203
 14        0.074   0.129   0.000   0.203
 15        0.074   0.128   0.000   0.202
 16        0.074   0.130   0.000   0.204
 17        0.069   0.115   0.000   0.184
 18        0.068   0.115   0.000   0.183
 19        0.069   0.116   0.000   0.185
 20        0.069   0.116   0.000   0.185
 21        0.079   0.133   0.000   0.212
 22        0.079   0.134   0.000   0.213
 23        0.079   0.133   0.000   0.212
 24        0.079   0.134   0.000   0.213
 25        0.076   0.131   0.000   0.207
 26        0.076   0.130   0.000   0.206
 27        0.076   0.131   0.000   0.207
 28        0.076   0.130   0.000   0.206
 29        0.980   1.383   0.000   2.362
 30        0.980   1.380   0.000   2.360
 31        0.980   1.383   0.000   2.363
 32        0.980   1.382   0.000   2.362
 33        0.980   1.377   0.000   2.357
 34        0.980   1.379   0.000   2.358
 35        0.980   1.379   0.000   2.359
 36        0.980   1.379   0.000   2.359
 37        0.972   1.377   0.000   2.349
 38        0.972   1.375   0.000   2.347
 39        0.972   1.378   0.000   2.350
 40        0.972   1.377   0.000   2.349
 41        1.343   2.426   0.000   3.769
 42        1.344   2.422   0.000   3.766
 43        1.343   2.426   0.000   3.769
 44        1.343   2.425   0.000   3.768
 45        1.337   2.450   0.000   3.787
 46        1.337   2.448   0.000   3.785
 47        1.337   2.451   0.000   3.788
 48        1.337   2.451   0.000   3.787
 49        1.349   2.426   0.000   3.775
 50        1.349   2.427   0.000   3.776
 51        1.349   2.426   0.000   3.774
 52        1.349   2.427   0.000   3.776
 53        1.366   2.348   0.000   3.714
 54        1.366   2.350   0.000   3.716
 55        1.366   2.350   0.000   3.716
 56        1.366   2.350   0.000   3.716
 57        1.340   2.425   0.000   3.765
 58        1.341   2.424   0.000   3.764
 59        1.340   2.428   0.000   3.768
 60        1.340   2.425   0.000   3.765
 61        1.339   2.438   0.000   3.777
 62        1.339   2.438   0.000   3.777
 63        1.339   2.438   0.000   3.777
 64        1.339   2.439   0.000   3.778
 65        1.339   2.436   0.000   3.775
 66        1.339   2.436   0.000   3.775
 67        1.339   2.437   0.000   3.776
 68        1.339   2.436   0.000   3.775
 69        1.333   2.447   0.000   3.780
 70        1.334   2.444   0.000   3.778
 71        1.334   2.446   0.000   3.780
 72        1.334   2.445   0.000   3.779
 73        1.337   2.452   0.000   3.788
 74        1.336   2.452   0.000   3.788
 75        1.337   2.454   0.000   3.790
 76        1.337   2.452   0.000   3.788
 77        1.343   2.429   0.000   3.773
 78        1.343   2.428   0.000   3.771
 79        1.343   2.429   0.000   3.772
 80        1.343   2.429   0.000   3.772
 81        1.339   2.431   0.000   3.769
 82        1.339   2.429   0.000   3.768
 83        1.339   2.432   0.000   3.771
 84        1.339   2.429   0.000   3.768
------------------------------------------------
tot       72.898 127.057   0.000 199.955
 

 total amount of memory used by VASP on root node    44741. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:       2786. kBytes
   fftplans  :       2648. kBytes
   grid      :       4997. kBytes
   one-center:         32. kBytes
   wavefun   :       4278. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       25.868
                            User time (sec):       23.780
                          System time (sec):        2.088
                         Elapsed time (sec):       26.493
  
                   Maximum memory used (kb):       92356.
                   Average memory used (kb):           0.
  
                          Minor page faults:        16283
                          Major page faults:           23
                 Voluntary context switches:         1283
