 vasp.5.4.1 05Feb16 (build Mar 04 2017 10:19:11) gamma-only                     
  
 executed on           IFC91_ompi date 2017.03.05  15:03:45
 running on   24 total cores
 distrk:  each k-point on   24 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   4 cores,    6 groups


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


 INCAR:
 POTCAR:    PAW_PBE Li 17Jan2003                  
 POTCAR:    PAW_PBE P 17Jan2003                   
 POTCAR:    PAW_PBE S 17Jan2003                   
 POTCAR:    PAW_PBE Li 17Jan2003                  
   VRHFIN =Li: s1p0                                                             
   LEXCH  = PE                                                                  
   EATOM  =     5.3001 eV,     .3895 Ry                                         
                                                                                
   TITEL  = PAW_PBE Li 17Jan2003                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =    7.010; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    2.050    outmost cutoff radius                                   
   RWIGS  =    2.600; RWIGS  =    1.376    wigner-seitz radius (au A)           
   ENMAX  =  140.000; ENMIN  =  100.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  331.638                                                            
   DEXC   =    -.010                                                            
   RMAX   =    4.263    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.094    radius for radial grids                                 
   QCUT   =   -2.932; QGAM   =    5.865    optimization parameters              
                                                                                
   Description                                                                  
     l     E      TYP  RCUT    TYP  RCUT                                        
     0   .000     23  2.050                                                     
     0  2.000     23  2.050                                                     
     1   .000     23  2.050                                                     
     2   .000     23  2.050                                                     
  local pseudopotential read in
  partial core-charges read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE P 17Jan2003                   
   VRHFIN =P : s2p3                                                             
   LEXCH  = PE                                                                  
   EATOM  =   176.0430 eV,   12.9388 Ry                                         
                                                                                
   TITEL  = PAW_PBE P 17Jan2003                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =   30.974; ZVAL   =    5.000    mass and valenz                      
   RCORE  =    1.900    outmost cutoff radius                                   
   RWIGS  =    2.330; RWIGS  =    1.233    wigner-seitz radius (au A)           
   ENMAX  =  270.000; ENMIN  =  191.280 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  342.924                                                            
   DEXC   =    -.002                                                            
   RMAX   =    2.887    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.931    radius for radial grids                                 
   QCUT   =   -4.330; QGAM   =    8.659    optimization parameters              
                                                                                
   Description                                                                  
     l     E      TYP  RCUT    TYP  RCUT                                        
     0   .000     23  1.900                                                     
     0   .000     23  1.900                                                     
     1   .000     23  1.900                                                     
     1   .000     23  1.900                                                     
     2   .000     23  1.900                                                     
  local pseudopotential read in
  partial core-charges read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE S 17Jan2003                   
   VRHFIN =S : s2p4                                                             
   LEXCH  = PE                                                                  
   EATOM  =   276.8230 eV,   20.3459 Ry                                         
                                                                                
   TITEL  = PAW_PBE S 17Jan2003                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =   32.066; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    1.900    outmost cutoff radius                                   
   RWIGS  =    2.200; RWIGS  =    1.164    wigner-seitz radius (au A)           
   ENMAX  =  280.000; ENMIN  =  194.016 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  335.092                                                            
   DEXC   =     .000                                                            
   RMAX   =    2.867    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.954    radius for radial grids                                 
   QCUT   =   -4.360; QGAM   =    8.721    optimization parameters              
                                                                                
   Description                                                                  
     l     E      TYP  RCUT    TYP  RCUT                                        
     0   .000     23  1.900                                                     
     0   .000     23  1.900                                                     
     1   .000     23  1.900                                                     
     1   .000     23  1.900                                                     
     2   .000     23  1.900                                                     
  local pseudopotential read in
  partial core-charges read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
  PAW_PBE Li 17Jan2003                  :
 energy of atom  1       EATOM=   -5.3001
 kinetic energy error for atom=    0.0000 (will be added to EATOM!!)
  PAW_PBE P 17Jan2003                   :
 energy of atom  2       EATOM= -176.0430
 kinetic energy error for atom=    0.0023 (will be added to EATOM!!)
  PAW_PBE S 17Jan2003                   :
 energy of atom  3       EATOM= -276.8230
 kinetic energy error for atom=    0.0046 (will be added to EATOM!!)
 
 
 POSCAR: Li28 P12 S44                            
  positions in direct lattice
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

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

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

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

 


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


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

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

 
 
 KPOINTS: Automatic kpoint scheme                 

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


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




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


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

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = normal    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

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

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

  Mass of Ions in am
   POMASS =   7.01 30.97 32.07
  Ionic Valenz
   ZVAL   =   1.00  5.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =     352.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     0;   SIGMA  =   0.05  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     68    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX=  20

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

   TIME   =   0.40     timestep for ELM

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


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

 Exchange correlation treatment:
   GGA     =    --    GGA type
   LEXCH   =     8    internal setting for exchange type
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =    0.100 relaxation time in fs

 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field



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


 molecular dynamics for ions
   using nose mass (canonical ensemble)
 charge density and potential will be updated during run
 non-spin polarized calculation
 RMM-DIIS sequential band-by-band and
  variant of blocked Davidson during initial phase
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           46
 real space projection scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.05


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


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

  length of vectors
    12.842161790 12.395780402 12.642232095     0.086860435  0.084766209  0.087346551


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


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


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

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

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

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

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


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

   base      :      30000. kBytes
   nonlr-proj:       4637. kBytes
   fftplans  :       4391. kBytes
   grid      :       8300. kBytes
   one-center:         32. kBytes
   wavefun   :       2406. kBytes
 
     INWAV:  cpu time    0.0010: real time    0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 41   NGY = 41   NGZ = 41
  (NGX  =128   NGY  =128   NGZ  =128)
  gives a total of  68921 points

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


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


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


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


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

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0040: real time    0.0037


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


    POTLOK:  cpu time    0.0650: real time    0.0655
    SETDIJ:  cpu time    0.0060: real time    0.0056
     EDDAV:  cpu time    0.8259: real time    0.8362
       DOS:  cpu time    0.0010: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.9009: real time    0.9312

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

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

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


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




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


     EDDAV:  cpu time    1.2188: real time    1.2191
       DOS:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    1.2198: real time    1.2294

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

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

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


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




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


     EDDAV:  cpu time    0.9569: real time    0.9571
       DOS:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.9579: real time    0.9658

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

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

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


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




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


     EDDAV:  cpu time    0.9729: real time    0.9744
       DOS:  cpu time    0.0010: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.9759: real time    0.9835

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

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

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


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




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


     EDDAV:  cpu time    0.9739: real time    0.9741
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0470: real time    0.0463
    MIXING:  cpu time    0.0020: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    1.0238: real time    1.0317

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

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

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

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


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




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


    POTLOK:  cpu time    0.0630: real time    0.0633
    SETDIJ:  cpu time    0.0060: real time    0.0056
    EDDIAG:  cpu time    0.1390: real time    0.1388
  RMM-DIIS:  cpu time    0.5499: real time    0.5506
    ORTHCH:  cpu time    0.0140: real time    0.0135
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0470: real time    0.0472
    MIXING:  cpu time    0.0020: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    0.8219: real time    0.8448

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

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

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

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

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


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




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


    POTLOK:  cpu time    0.0640: real time    0.0634
    SETDIJ:  cpu time    0.0060: real time    0.0056
    EDDIAG:  cpu time    0.1370: real time    0.1380
  RMM-DIIS:  cpu time    0.5479: real time    0.5472
    ORTHCH:  cpu time    0.0130: real time    0.0135
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0460: real time    0.0467
    MIXING:  cpu time    0.0020: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    0.8179: real time    0.8257

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

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

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

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

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


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




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


    POTLOK:  cpu time    0.0610: real time    0.0632
    SETDIJ:  cpu time    0.0060: real time    0.0056
    EDDIAG:  cpu time    0.1390: real time    0.1385
  RMM-DIIS:  cpu time    0.5669: real time    0.5690
    ORTHCH:  cpu time    0.0140: real time    0.0135
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0440: real time    0.0455
    MIXING:  cpu time    0.0030: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    0.8379: real time    0.8530

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

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

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

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

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


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




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


    POTLOK:  cpu time    0.0640: real time    0.0635
    SETDIJ:  cpu time    0.0050: real time    0.0056
    EDDIAG:  cpu time    0.1390: real time    0.1383
  RMM-DIIS:  cpu time    0.5529: real time    0.5544
    ORTHCH:  cpu time    0.0140: real time    0.0135
       DOS:  cpu time    0.0010: real time    0.0001
    CHARGE:  cpu time    0.0460: real time    0.0465
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    0.8249: real time    0.8334

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

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

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

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

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


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




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


    POTLOK:  cpu time    0.0640: real time    0.0636
    SETDIJ:  cpu time    0.0060: real time    0.0056
    EDDIAG:  cpu time    0.1370: real time    0.1381
  RMM-DIIS:  cpu time    0.5799: real time    0.5796
    ORTHCH:  cpu time    0.0130: real time    0.0132
       DOS:  cpu time    0.0010: real time    0.0001
    CHARGE:  cpu time    0.0460: real time    0.0468
    MIXING:  cpu time    0.0030: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    0.8509: real time    0.8595

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

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

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

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

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


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




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


    POTLOK:  cpu time    0.0630: real time    0.0638
    SETDIJ:  cpu time    0.0060: real time    0.0054
    EDDIAG:  cpu time    0.1380: real time    0.1380
  RMM-DIIS:  cpu time    0.5519: real time    0.5529
    ORTHCH:  cpu time    0.0140: real time    0.0135
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0450: real time    0.0461
    MIXING:  cpu time    0.0030: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.8219: real time    0.8323

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

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

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

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

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


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




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


    POTLOK:  cpu time    0.0630: real time    0.0638
    SETDIJ:  cpu time    0.0060: real time    0.0054
    EDDIAG:  cpu time    0.1390: real time    0.1389
  RMM-DIIS:  cpu time    0.5399: real time    0.5411
    ORTHCH:  cpu time    0.0130: real time    0.0130
       DOS:  cpu time    0.0010: real time    0.0001
    CHARGE:  cpu time    0.0450: real time    0.0455
    MIXING:  cpu time    0.0030: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.8119: real time    0.8200

 eigenvalue-minimisations  :   434
 total energy-change (2. order) : 0.5527150E-03  (-0.1620800E-03)
 number of electron     352.0000003 magnetization 
 augmentation part      -42.0447921 magnetization 

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

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

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

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


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




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


    POTLOK:  cpu time    0.0630: real time    0.0640
    SETDIJ:  cpu time    0.0060: real time    0.0054
    EDDIAG:  cpu time    0.1370: real time    0.1381
  RMM-DIIS:  cpu time    0.4799: real time    0.4796
    ORTHCH:  cpu time    0.0130: real time    0.0131
       DOS:  cpu time    0.0010: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7019: real time    0.7106

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

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11226.14841565
  -Hartree energ DENC   =     -3496.85242715
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.25869314
  PAW double counting   =      5791.08806900    -5406.08376396
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1248.92980970
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.40258132 eV

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


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




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


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


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  1.166  -0.036   0.002  -0.000   0.002
 -0.036  -0.055  -0.000   0.000  -0.001
  0.002  -0.000  -0.398  -0.000  -0.000
 -0.000   0.000  -0.000  -0.398  -0.000
  0.002  -0.001  -0.000  -0.000  -0.398
 total augmentation occupancy for first ion, spin component:           1
  0.568  -0.061  -0.029  -0.000  -0.030
 -0.061   0.007   0.004  -0.000   0.004
 -0.029   0.004   0.047   0.000  -0.003
 -0.000  -0.000   0.000   0.057  -0.016
 -0.030   0.004  -0.003  -0.016   0.072


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.070   0.127   0.000   0.197
  2        0.070   0.127   0.000   0.197
  3        0.070   0.127   0.000   0.197
  4        0.070   0.127   0.000   0.197
  5        0.082   0.149   0.000   0.232
  6        0.082   0.149   0.000   0.232
  7        0.082   0.149   0.000   0.232
  8        0.082   0.149   0.000   0.232
  9        0.077   0.136   0.000   0.212
 10        0.077   0.136   0.000   0.212
 11        0.077   0.136   0.000   0.212
 12        0.077   0.136   0.000   0.212
 13        0.074   0.129   0.000   0.203
 14        0.074   0.129   0.000   0.203
 15        0.074   0.129   0.000   0.203
 16        0.074   0.129   0.000   0.203
 17        0.069   0.115   0.000   0.184
 18        0.069   0.115   0.000   0.184
 19        0.069   0.115   0.000   0.184
 20        0.069   0.115   0.000   0.184
 21        0.079   0.135   0.000   0.214
 22        0.079   0.135   0.000   0.214
 23        0.079   0.135   0.000   0.214
 24        0.079   0.135   0.000   0.214
 25        0.076   0.131   0.000   0.207
 26        0.076   0.131   0.000   0.207
 27        0.076   0.131   0.000   0.207
 28        0.076   0.131   0.000   0.207
 29        0.979   1.371   0.000   2.350
 30        0.979   1.371   0.000   2.350
 31        0.979   1.371   0.000   2.350
 32        0.979   1.371   0.000   2.350
 33        0.978   1.369   0.000   2.347
 34        0.978   1.369   0.000   2.347
 35        0.978   1.369   0.000   2.348
 36        0.978   1.369   0.000   2.347
 37        0.971   1.367   0.000   2.338
 38        0.971   1.367   0.000   2.338
 39        0.971   1.367   0.000   2.338
 40        0.971   1.367   0.000   2.338
 41        1.343   2.411   0.000   3.754
 42        1.343   2.411   0.000   3.754
 43        1.343   2.411   0.000   3.754
 44        1.343   2.411   0.000   3.754
 45        1.336   2.437   0.000   3.773
 46        1.336   2.437   0.000   3.773
 47        1.336   2.437   0.000   3.773
 48        1.336   2.437   0.000   3.773
 49        1.349   2.416   0.000   3.765
 50        1.349   2.416   0.000   3.765
 51        1.349   2.416   0.000   3.765
 52        1.349   2.416   0.000   3.765
 53        1.366   2.339   0.000   3.704
 54        1.366   2.339   0.000   3.704
 55        1.366   2.339   0.000   3.704
 56        1.366   2.339   0.000   3.704
 57        1.340   2.415   0.000   3.755
 58        1.340   2.415   0.000   3.755
 59        1.340   2.415   0.000   3.755
 60        1.340   2.415   0.000   3.755
 61        1.339   2.422   0.000   3.761
 62        1.339   2.422   0.000   3.761
 63        1.339   2.422   0.000   3.761
 64        1.339   2.422   0.000   3.761
 65        1.339   2.425   0.000   3.764
 66        1.339   2.425   0.000   3.764
 67        1.339   2.425   0.000   3.764
 68        1.339   2.425   0.000   3.764
 69        1.333   2.430   0.000   3.764
 70        1.333   2.430   0.000   3.764
 71        1.333   2.430   0.000   3.764
 72        1.333   2.430   0.000   3.764
 73        1.336   2.441   0.000   3.777
 74        1.336   2.441   0.000   3.777
 75        1.336   2.441   0.000   3.777
 76        1.336   2.441   0.000   3.777
 77        1.343   2.421   0.000   3.764
 78        1.343   2.421   0.000   3.764
 79        1.343   2.421   0.000   3.764
 80        1.343   2.421   0.000   3.764
 81        1.338   2.418   0.000   3.757
 82        1.338   2.418   0.000   3.757
 83        1.338   2.418   0.000   3.757
 84        1.338   2.418   0.000   3.757
------------------------------------------------
tot       72.863 126.421   0.000 199.285
 
    CHARGE:  cpu time    0.0430: real time    0.0429
    FORLOC:  cpu time    0.0360: real time    0.0348
    FORNL :  cpu time    0.2830: real time    0.2825
    STRESS:  cpu time    0.8419: real time    0.8429
    FORCOR:  cpu time    0.0970: real time    0.0972
    FORHAR:  cpu time    0.0480: real time    0.0477
    MIXING:  cpu time    0.0030: real time    0.0028
    OFIELD:  cpu time    0.0000: real time    0.0001

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

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

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

  length of vectors
    12.842161790 12.395780402 12.642232095     0.086860435  0.084766209  0.087346551


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


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



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

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


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


    POTLOK:  cpu time    0.0720: real time    0.0724


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


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

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -369.402581  see above
  kinetic energy EKIN   =         0.010703
  kin. lattice  EKIN_LAT=         0.000000  (temperature    1.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000021
  ---------------------------------------------------
  total energy   ETOTAL =      -369.391857 eV

  maximum distance moved by ions :      0.22E-03


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.998
 mean temperature <T/S>/<1/S>  :     0.998

    WAVPRE:  cpu time    0.0490: real time    0.0490
 FEWALD executed in parallel
    FEWALD:  cpu time    0.0030: real time    0.0024
    GENKIN:  cpu time    0.0000: real time    0.0009

 real space projection operators:
  total allocation   :      15098.11 KBytes
  max/ min on nodes  :       3774.91       3774.30

    ORTHCH:  cpu time    0.0880: real time    0.0879
     LOOP+:  cpu time   13.1790: real time   13.3583


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


    POTLOK:  cpu time    0.0630: real time    0.0636
    SETDIJ:  cpu time    0.0060: real time    0.0054
     EDDAV:  cpu time    0.8859: real time    0.8867
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0460: real time    0.0463
    MIXING:  cpu time    0.0030: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    1.0058: real time    1.0081

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.4151550E-03  (-0.1730392E-02)
 number of electron     352.0000002 magnetization 
 augmentation part      -42.0444490 magnetization 

 Broyden mixing:
  rms(total) = 0.32333E-02    rms(broyden)= 0.32320E-02
  rms(prec ) = 0.40541E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11226.20968213
  -Hartree energ DENC   =     -3496.85049996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.25671103
  PAW double counting   =      5790.98302026    -5405.97755767
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1248.87000967
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.40294515 eV

  energy without entropy =     -369.40294515  energy(sigma->0) =     -369.40294515


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




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


    POTLOK:  cpu time    0.0630: real time    0.0637
    SETDIJ:  cpu time    0.0060: real time    0.0054
    EDDIAG:  cpu time    0.1360: real time    0.1433
  RMM-DIIS:  cpu time    0.5509: real time    0.5521
    ORTHCH:  cpu time    0.0130: real time    0.0131
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0460: real time    0.0467
    MIXING:  cpu time    0.0040: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.8209: real time    0.8374

 eigenvalue-minimisations  :   444
 total energy-change (2. order) :-0.1137241E-03  (-0.1389086E-03)
 number of electron     352.0000002 magnetization 
 augmentation part      -42.0447829 magnetization 

 Broyden mixing:
  rms(total) = 0.15404E-02    rms(broyden)= 0.15399E-02
  rms(prec ) = 0.21270E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6355
  3.2672  2.4319  2.0569  1.6243  1.1360  1.1360  1.0807  1.0807  0.9055

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11226.20968213
  -Hartree energ DENC   =     -3496.84422746
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.25539371
  PAW double counting   =      5790.91960008    -5405.91369811
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1248.87551797
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.40305888 eV

  energy without entropy =     -369.40305888  energy(sigma->0) =     -369.40305888


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




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


    POTLOK:  cpu time    0.0640: real time    0.0636
    SETDIJ:  cpu time    0.0050: real time    0.0054
    EDDIAG:  cpu time    0.1440: real time    0.1433
  RMM-DIIS:  cpu time    0.3499: real time    0.3532
    ORTHCH:  cpu time    0.0130: real time    0.0132
       DOS:  cpu time    0.0010: real time    0.0001
    CHARGE:  cpu time    0.0460: real time    0.0460
    MIXING:  cpu time    0.0030: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    0.6269: real time    0.6515

 eigenvalue-minimisations  :   268
 total energy-change (2. order) : 0.6233289E-05  (-0.4898044E-05)
 number of electron     352.0000002 magnetization 
 augmentation part      -42.0447838 magnetization 

 Broyden mixing:
  rms(total) = 0.10835E-02    rms(broyden)= 0.10835E-02
  rms(prec ) = 0.14704E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7128
  3.2741  2.4050  2.2808  1.9415  1.6178  1.1399  1.1399  1.1699  1.0702  1.0894

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11226.20968213
  -Hartree energ DENC   =     -3496.85257649
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.25600833
  PAW double counting   =      5790.92751090    -5405.92164680
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1248.86773945
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.40305264 eV

  energy without entropy =     -369.40305264  energy(sigma->0) =     -369.40305264


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




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


    POTLOK:  cpu time    0.0630: real time    0.0641
    SETDIJ:  cpu time    0.0060: real time    0.0054
    EDDIAG:  cpu time    0.1370: real time    0.1382
  RMM-DIIS:  cpu time    0.3489: real time    0.3489
    ORTHCH:  cpu time    0.0130: real time    0.0133
       DOS:  cpu time    0.0010: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.5709: real time    0.5796

 eigenvalue-minimisations  :   265
 total energy-change (2. order) : 0.3108406E-05  (-0.3701344E-05)
 number of electron     352.0000002 magnetization 
 augmentation part      -42.0447838 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11226.20968213
  -Hartree energ DENC   =     -3496.86294746
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.25693534
  PAW double counting   =      5790.95147157    -5405.94582871
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1248.85807114
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.40304954 eV

  energy without entropy =     -369.40304954  energy(sigma->0) =     -369.40304954


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




 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 -27.4144       2 -27.4142       3 -27.4132       4 -27.4141       5 -27.3286
       6 -27.3293       7 -27.3266       8 -27.3287       9 -27.3435      10 -27.3424
      11 -27.3447      12 -27.3448      13 -27.4093      14 -27.4075      15 -27.4105
      16 -27.4073      17 -27.8930      18 -27.8924      19 -27.8920      20 -27.8910
      21 -27.6319      22 -27.6303      23 -27.6301      24 -27.6305      25 -27.4114
      26 -27.4109      27 -27.4130      28 -27.4099      29 -88.1358      30 -88.1383
      31 -88.1364      32 -88.1353      33 -88.3507      34 -88.3489      35 -88.3509
      36 -88.3482      37 -87.9744      38 -87.9757      39 -87.9737      40 -87.9738
      41 -88.6252      42 -88.6265      43 -88.6267      44 -88.6250      45 -88.5778
      46 -88.5782      47 -88.5770      48 -88.5767      49 -88.5108      50 -88.5091
      51 -88.5076      52 -88.5099      53 -89.7473      54 -89.7493      55 -89.7494
      56 -89.7465      57 -88.8717      58 -88.8710      59 -88.8746      60 -88.8700
      61 -88.7189      62 -88.7164      63 -88.7175      64 -88.7167      65 -88.8455
      66 -88.8481      67 -88.8456      68 -88.8460      69 -88.4249      70 -88.4233
      71 -88.4230      72 -88.4229      73 -88.3416      74 -88.3387      75 -88.3411
      76 -88.3391      77 -88.4278      78 -88.4286      79 -88.4252      80 -88.4265
      81 -88.4505      82 -88.4503      83 -88.4526      84 -88.4487
 
 
 
 E-fermi :   1.9546     XC(G=0):  -8.1273     alpha+bet : -8.9960


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.6250      2.00000
      2     -13.5778      2.00000
      3     -13.5757      2.00000
      4     -13.5593      2.00000
      5     -12.9667      2.00000
      6     -12.9646      2.00000
      7     -12.9320      2.00000
      8     -12.9307      2.00000
      9     -12.9302      2.00000
     10     -12.9100      2.00000
     11     -12.9074      2.00000
     12     -12.8697      2.00000
     13     -10.8439      2.00000
     14     -10.8355      2.00000
     15     -10.8326      2.00000
     16     -10.8034      2.00000
     17     -10.5207      2.00000
     18     -10.4821      2.00000
     19     -10.4409      2.00000
     20     -10.4385      2.00000
     21     -10.4280      2.00000
     22     -10.3940      2.00000
     23     -10.3064      2.00000
     24     -10.2806      2.00000
     25     -10.2610      2.00000
     26     -10.2347      2.00000
     27     -10.2206      2.00000
     28     -10.2195      2.00000
     29     -10.2143      2.00000
     30     -10.1741      2.00000
     31     -10.0713      2.00000
     32     -10.0670      2.00000
     33     -10.0201      2.00000
     34     -10.0099      2.00000
     35     -10.0093      2.00000
     36     -10.0060      2.00000
     37      -9.9677      2.00000
     38      -9.9592      2.00000
     39      -9.9580      2.00000
     40      -9.9428      2.00000
     41      -9.9341      2.00000
     42      -9.9304      2.00000
     43      -9.8656      2.00000
     44      -9.8380      2.00000
     45      -6.7618      2.00000
     46      -6.7468      2.00000
     47      -6.7337      2.00000
     48      -6.5494      2.00000
     49      -6.1680      2.00000
     50      -5.8003      2.00000
     51      -5.7056      2.00000
     52      -5.6915      2.00000
     53      -5.6909      2.00000
     54      -5.6768      2.00000
     55      -5.6058      2.00000
     56      -5.5207      2.00000
     57      -3.8877      2.00000
     58      -3.8369      2.00000
     59      -3.8212      2.00000
     60      -3.7018      2.00000
     61      -3.4365      2.00000
     62      -3.2630      2.00000
     63      -3.2409      2.00000
     64      -3.1918      2.00000
     65      -3.1871      2.00000
     66      -3.0864      2.00000
     67      -3.0568      2.00000
     68      -3.0038      2.00000
     69      -2.9741      2.00000
     70      -2.8766      2.00000
     71      -2.8610      2.00000
     72      -2.7741      2.00000
     73      -2.7675      2.00000
     74      -2.7592      2.00000
     75      -2.6747      2.00000
     76      -2.6724      2.00000
     77      -2.6567      2.00000
     78      -2.5834      2.00000
     79      -2.5537      2.00000
     80      -2.5157      2.00000
     81      -2.4681      2.00000
     82      -2.4304      2.00000
     83      -2.4136      2.00000
     84      -2.3763      2.00000
     85      -2.3601      2.00000
     86      -2.2998      2.00000
     87      -2.2657      2.00000
     88      -2.2124      2.00000
     89      -2.2088      2.00000
     90      -2.0772      2.00000
     91      -2.0295      2.00000
     92      -2.0276      2.00000
     93      -1.1124      2.00000
     94      -1.0420      2.00000
     95      -0.8553      2.00000
     96      -0.8255      2.00000
     97      -0.7571      2.00000
     98      -0.7248      2.00000
     99      -0.7132      2.00000
    100      -0.6490      2.00000
    101      -0.6464      2.00000
    102      -0.6428      2.00000
    103      -0.5841      2.00000
    104      -0.4753      2.00000
    105      -0.4612      2.00000
    106      -0.4348      2.00000
    107      -0.3970      2.00000
    108      -0.3522      2.00000
    109      -0.3113      2.00000
    110      -0.2978      2.00000
    111      -0.2837      2.00000
    112      -0.1635      2.00000
    113      -0.1603      2.00000
    114      -0.1560      2.00000
    115      -0.1136      2.00000
    116      -0.0645      2.00000
    117      -0.0630      2.00000
    118      -0.0349      2.00000
    119      -0.0246      2.00000
    120      -0.0143      2.00000
    121       0.0591      2.00000
    122       0.0620      2.00000
    123       0.1542      2.00000
    124       0.1964      2.00000
    125       0.1996      2.00000
    126       0.2036      2.00000
    127       0.2718      2.00000
    128       0.2879      2.00000
    129       0.2939      2.00000
    130       0.3209      2.00000
    131       0.3449      2.00000
    132       0.3919      2.00000
    133       0.3957      2.00000
    134       0.4245      2.00000
    135       0.4679      2.00000
    136       0.4977      2.00000
    137       0.5122      2.00000
    138       0.5354      2.00000
    139       0.5357      2.00000
    140       0.5834      2.00000
    141       0.5964      2.00000
    142       0.6117      2.00000
    143       0.6626      2.00000
    144       0.6742      2.00000
    145       0.7085      2.00000
    146       0.7424      2.00000
    147       0.7699      2.00000
    148       0.7896      2.00000
    149       0.8006      2.00000
    150       0.8351      2.00000
    151       0.8918      2.00000
    152       0.9043      2.00000
    153       0.9561      2.00000
    154       1.0010      2.00000
    155       1.0218      2.00000
    156       1.0353      2.00000
    157       1.0358      2.00000
    158       1.0844      2.00000
    159       1.0978      2.00000
    160       1.0988      2.00000
    161       1.1245      2.00000
    162       1.1919      2.00000
    163       1.2065      2.00000
    164       1.2307      2.00000
    165       1.2844      2.00000
    166       1.3079      2.00000
    167       1.3350      2.00000
    168       1.3493      2.00000
    169       1.3842      2.00000
    170       1.4039      2.00000
    171       1.4479      2.00000
    172       1.5465      2.00000
    173       1.5575      2.00000
    174       1.5738      2.00000
    175       1.6832      2.00000
    176       1.7101      2.00000
    177       4.2260      0.00000
    178       4.2481      0.00000
    179       4.3814      0.00000
    180       4.5747      0.00000
    181       4.6025      0.00000
    182       4.6121      0.00000
    183       4.6407      0.00000
    184       4.9102      0.00000
    185       4.9433      0.00000
    186       5.0131      0.00000
    187       5.0341      0.00000
    188       5.1898      0.00000
    189       5.2137      0.00000
    190       5.2146      0.00000
    191       5.3451      0.00000
    192       5.3535      0.00000
    193       5.3549      0.00000
    194       5.5976      0.00000
    195       5.6052      0.00000
    196       5.6310      0.00000
    197       5.6903      0.00000
    198       5.8046      0.00000
    199       5.8262      0.00000
    200       5.8437      0.00000
    201       5.9495      0.00000
    202       5.9497      0.00000
    203       5.9654      0.00000
    204       5.9907      0.00000
    205       6.0028      0.00000
    206       6.1322      0.00000
    207       6.1392      0.00000
    208       6.1998      0.00000
    209       6.2404      0.00000
    210       6.2669      0.00000
    211       6.4284      0.00000
    212       6.4359      0.00000
    213       6.4878      0.00000
    214       6.5266      0.00000
    215       6.5563      0.00000
    216       6.6328      0.00000
    217       6.6395      0.00000
    218       6.8058      0.00000
    219       6.8393      0.00000
    220       6.8842      0.00000
    221       6.9703      0.00000
    222       7.1536      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  1.166  -0.036   0.002  -0.000   0.002
 -0.036  -0.055  -0.000   0.000  -0.001
  0.002  -0.000  -0.398  -0.000  -0.000
 -0.000   0.000  -0.000  -0.398  -0.000
  0.002  -0.001  -0.000  -0.000  -0.398
 total augmentation occupancy for first ion, spin component:           1
  0.568  -0.061  -0.028  -0.000  -0.030
 -0.061   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  -0.016
 -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   0.231
  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   0.212
 12        0.077   0.136   0.000   0.212
 13        0.074   0.129   0.000   0.203
 14        0.074   0.129   0.000   0.203
 15        0.074   0.129   0.000   0.203
 16        0.074   0.129   0.000   0.203
 17        0.069   0.115   0.000   0.184
 18        0.069   0.115   0.000   0.184
 19        0.069   0.115   0.000   0.184
 20        0.069   0.115   0.000   0.184
 21        0.079   0.135   0.000   0.214
 22        0.079   0.135   0.000   0.214
 23        0.079   0.135   0.000   0.214
 24        0.079   0.135   0.000   0.214
 25        0.076   0.131   0.000   0.207
 26        0.076   0.131   0.000   0.207
 27        0.076   0.131   0.000   0.207
 28        0.076   0.131   0.000   0.207
 29        0.978   1.371   0.000   2.350
 30        0.979   1.371   0.000   2.350
 31        0.979   1.371   0.000   2.350
 32        0.979   1.371   0.000   2.350
 33        0.978   1.369   0.000   2.347
 34        0.978   1.369   0.000   2.347
 35        0.978   1.369   0.000   2.347
 36        0.978   1.369   0.000   2.347
 37        0.971   1.367   0.000   2.338
 38        0.971   1.367   0.000   2.337
 39        0.971   1.367   0.000   2.338
 40        0.971   1.367   0.000   2.338
 41        1.343   2.411   0.000   3.754
 42        1.343   2.411   0.000   3.754
 43        1.343   2.411   0.000   3.754
 44        1.343   2.411   0.000   3.754
 45        1.336   2.437   0.000   3.773
 46        1.336   2.437   0.000   3.773
 47        1.336   2.437   0.000   3.773
 48        1.336   2.437   0.000   3.773
 49        1.349   2.416   0.000   3.765
 50        1.349   2.416   0.000   3.765
 51        1.349   2.416   0.000   3.764
 52        1.349   2.416   0.000   3.765
 53        1.366   2.338   0.000   3.704
 54        1.365   2.339   0.000   3.704
 55        1.365   2.339   0.000   3.704
 56        1.365   2.339   0.000   3.704
 57        1.340   2.415   0.000   3.755
 58        1.340   2.415   0.000   3.755
 59        1.340   2.416   0.000   3.755
 60        1.340   2.415   0.000   3.755
 61        1.339   2.423   0.000   3.761
 62        1.339   2.422   0.000   3.761
 63        1.339   2.422   0.000   3.761
 64        1.339   2.423   0.000   3.761
 65        1.339   2.425   0.000   3.764
 66        1.339   2.426   0.000   3.764
 67        1.339   2.426   0.000   3.764
 68        1.339   2.425   0.000   3.764
 69        1.333   2.431   0.000   3.764
 70        1.333   2.430   0.000   3.764
 71        1.333   2.431   0.000   3.764
 72        1.333   2.431   0.000   3.764
 73        1.336   2.441   0.000   3.777
 74        1.336   2.441   0.000   3.777
 75        1.336   2.441   0.000   3.777
 76        1.336   2.441   0.000   3.777
 77        1.343   2.421   0.000   3.764
 78        1.343   2.421   0.000   3.764
 79        1.343   2.421   0.000   3.764
 80        1.343   2.421   0.000   3.764
 81        1.338   2.419   0.000   3.757
 82        1.338   2.418   0.000   3.756
 83        1.338   2.419   0.000   3.757
 84        1.338   2.418   0.000   3.756
------------------------------------------------
tot       72.862 126.422   0.000 199.284
 
    CHARGE:  cpu time    0.0450: real time    0.0444
    FORLOC:  cpu time    0.0350: real time    0.0349
    FORNL :  cpu time    0.2810: real time    0.2809
    STRESS:  cpu time    0.8339: real time    0.8335
    FORCOR:  cpu time    0.0970: real time    0.0970
    FORHAR:  cpu time    0.0470: real time    0.0476
    MIXING:  cpu time    0.0030: real time    0.0032
    OFIELD:  cpu time    0.0000: real time    0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   285.36422   285.36422   285.36422
  Ewald   -4109.52065 -3685.15363 -3431.61481    34.77120   -33.80362    32.19765
  Hartree  1059.77136  1210.36682  1226.72776    61.56206   -61.65818    35.72572
  E(xc)   -1200.70139 -1199.81096 -1199.25716    -0.11110     0.03876     0.32646
  Local   -3366.39787 -3906.02988 -4141.62498  -106.63058   110.84433   -68.65907
  n-local  3883.35319  3906.03864  3919.27744    -0.32131    -1.56048    -4.20519
  augment  -883.28339  -881.07375  -878.41257    -0.84626     1.32946    -0.13146
  Kinetic  4331.60765  4270.85289  4218.74096    10.42363   -14.16889     4.52274
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.19312     0.55436    -0.79913    -1.15236     1.02137    -0.22314
  in kB       0.17653     0.50675    -0.73050    -1.05339     0.93365    -0.20398
  external pressure =       -0.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.01 kB
  Total+kin.     0.183       0.515      -0.725      -1.054       0.934      -0.205

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

  length of vectors
    12.842161790 12.395780402 12.642232095     0.086860435  0.084766209  0.087346551


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.561E+01 -.467E+01 0.985E+00   0.519E+01 0.429E+01 -.968E+00   0.397E+00 0.371E+00 0.816E-02   -.100E-03 -.119E-04 -.659E-04
   -.558E+01 -.467E+01 0.981E+00   0.517E+01 0.429E+01 -.966E+00   0.392E+00 0.374E+00 0.983E-02   -.659E-04 0.245E-04 -.616E-04
   0.559E+01 0.468E+01 -.985E+00   -.517E+01 -.430E+01 0.969E+00   -.392E+00 -.376E+00 -.817E-02   -.227E-04 0.712E-04 0.307E-04
   0.561E+01 0.468E+01 -.992E+00   -.519E+01 -.430E+01 0.977E+00   -.396E+00 -.375E+00 -.759E-02   0.441E-04 0.297E-04 -.334E-04
   -.477E+01 0.140E+01 0.818E+00   0.455E+01 -.153E+01 -.106E+01   0.223E+00 0.133E+00 0.277E+00   -.120E-03 -.895E-04 0.139E-04
   -.478E+01 0.142E+01 0.823E+00   0.456E+01 -.154E+01 -.106E+01   0.225E+00 0.128E+00 0.275E+00   0.155E-05 0.958E-04 -.520E-04
   0.479E+01 -.140E+01 -.813E+00   -.456E+01 0.152E+01 0.106E+01   -.227E+00 -.133E+00 -.275E+00   0.280E-04 -.367E-04 0.623E-04
   0.477E+01 -.142E+01 -.825E+00   -.455E+01 0.154E+01 0.107E+01   -.223E+00 -.129E+00 -.274E+00   -.192E-03 -.124E-04 0.126E-04
   -.381E+01 -.351E+01 -.447E+01   0.377E+01 0.336E+01 0.453E+01   0.307E-01 0.145E+00 -.104E-01   0.103E-03 -.144E-03 -.372E-04
   -.382E+01 -.354E+01 -.449E+01   0.378E+01 0.339E+01 0.454E+01   0.311E-01 0.151E+00 -.637E-02   -.153E-04 -.214E-04 0.328E-04
   0.380E+01 0.349E+01 0.447E+01   -.377E+01 -.335E+01 -.453E+01   -.277E-01 -.142E+00 0.105E-01   0.205E-05 -.696E-04 -.115E-06
   0.382E+01 0.351E+01 0.447E+01   -.379E+01 -.336E+01 -.453E+01   -.325E-01 -.147E+00 0.912E-02   0.931E-04 0.768E-04 0.298E-05
   0.536E+01 -.133E+00 -.518E+00   -.498E+01 0.216E+00 0.465E+00   -.390E+00 -.601E-01 0.109E+00   0.958E-04 -.887E-04 -.265E-05
   0.536E+01 -.120E+00 -.499E+00   -.497E+01 0.203E+00 0.449E+00   -.389E+00 -.628E-01 0.104E+00   0.956E-04 -.370E-04 0.114E-04
   -.532E+01 0.942E-01 0.509E+00   0.494E+01 -.178E+00 -.455E+00   0.382E+00 0.680E-01 -.107E+00   0.120E-03 -.111E-03 -.542E-04
   -.536E+01 0.139E+00 0.508E+00   0.498E+01 -.222E+00 -.457E+00   0.390E+00 0.588E-01 -.106E+00   0.103E-03 0.161E-03 -.108E-04
   -.242E+01 0.275E+01 -.144E+01   0.259E+01 -.257E+01 0.157E+01   -.157E+00 -.214E+00 -.907E-01   0.560E-04 -.116E-03 -.125E-03
   -.245E+01 0.276E+01 -.137E+01   0.262E+01 -.258E+01 0.150E+01   -.150E+00 -.216E+00 -.103E+00   -.183E-04 0.220E-04 0.756E-04
   0.242E+01 -.277E+01 0.140E+01   -.260E+01 0.259E+01 -.153E+01   0.155E+00 0.215E+00 0.970E-01   -.150E-03 -.134E-03 0.242E-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   -.416E-04 0.165E-03 0.699E-05
   -.104E+01 -.501E+01 0.342E+01   0.530E+00 0.483E+01 -.327E+01   0.543E+00 0.242E+00 -.134E+00   -.992E-04 -.303E-04 -.782E-04
   -.104E+01 -.500E+01 0.341E+01   0.533E+00 0.483E+01 -.326E+01   0.541E+00 0.243E+00 -.131E+00   -.107E-03 0.110E-03 0.663E-04
   0.103E+01 0.500E+01 -.342E+01   -.524E+00 -.482E+01 0.327E+01   -.540E+00 -.243E+00 0.134E+00   0.350E-04 -.169E-03 -.191E-05
   0.102E+01 0.501E+01 -.344E+01   -.514E+00 -.484E+01 0.329E+01   -.535E+00 -.241E+00 0.136E+00   -.990E-06 0.114E-03 -.151E-04
   -.286E+01 -.927E+00 0.457E+01   0.291E+01 0.943E+00 -.408E+01   -.514E-01 0.415E-01 -.512E+00   0.116E-03 0.388E-05 0.659E-04
   -.282E+01 -.951E+00 0.454E+01   0.287E+01 0.965E+00 -.405E+01   -.580E-01 0.449E-01 -.505E+00   0.132E-03 0.674E-04 -.767E-04
   0.284E+01 0.945E+00 -.457E+01   -.289E+01 -.960E+00 0.407E+01   0.538E-01 -.440E-01 0.512E+00   -.290E-04 -.192E-04 0.125E-04
   0.284E+01 0.945E+00 -.457E+01   -.290E+01 -.959E+00 0.407E+01   0.528E-01 -.445E-01 0.513E+00   -.188E-04 -.849E-05 -.247E-04
   0.275E+02 -.990E+01 -.484E+01   -.300E+02 0.118E+02 0.501E+01   0.255E+01 -.197E+01 -.159E+00   -.456E-03 0.348E-03 -.489E-03
   0.276E+02 -.994E+01 -.483E+01   -.301E+02 0.118E+02 0.500E+01   0.255E+01 -.196E+01 -.148E+00   0.103E-02 0.752E-03 -.720E-04
   -.275E+02 0.992E+01 0.483E+01   0.300E+02 -.118E+02 -.500E+01   -.256E+01 0.197E+01 0.151E+00   0.722E-03 0.713E-04 0.104E-02
   -.275E+02 0.101E+02 0.478E+01   0.301E+02 -.119E+02 -.495E+01   -.255E+01 0.193E+01 0.156E+00   0.277E-03 0.157E-02 -.530E-03
   -.122E+02 -.938E+01 -.127E+02   0.132E+02 0.951E+01 0.138E+02   -.111E+01 -.205E+00 -.104E+01   0.922E-03 0.142E-02 0.978E-03
   -.122E+02 -.935E+01 -.127E+02   0.133E+02 0.950E+01 0.138E+02   -.111E+01 -.205E+00 -.102E+01   -.982E-03 0.108E-02 -.630E-04
   0.121E+02 0.950E+01 0.127E+02   -.132E+02 -.963E+01 -.139E+02   0.112E+01 0.173E+00 0.101E+01   -.166E-02 0.173E-02 0.151E-02
   0.122E+02 0.938E+01 0.126E+02   -.133E+02 -.952E+01 -.138E+02   0.110E+01 0.203E+00 0.104E+01   0.379E-03 -.922E-03 -.983E-03
   0.159E+02 0.697E+00 -.104E+02   -.158E+02 -.540E+00 0.982E+01   -.189E+00 -.176E+00 0.640E+00   -.107E-02 -.122E-02 0.492E-03
   0.159E+02 0.818E+00 -.104E+02   -.158E+02 -.654E+00 0.981E+01   -.192E+00 -.202E+00 0.632E+00   -.391E-03 0.165E-02 0.469E-03
   -.159E+02 -.735E+00 0.104E+02   0.157E+02 0.571E+00 -.983E+01   0.173E+00 0.193E+00 -.637E+00   0.250E-02 -.944E-04 -.329E-03
   -.159E+02 -.854E+00 0.104E+02   0.158E+02 0.692E+00 -.986E+01   0.191E+00 0.208E+00 -.639E+00   0.831E-04 -.230E-02 -.692E-04
   0.720E+02 0.478E+02 0.637E+02   -.732E+02 -.502E+02 -.648E+02   0.120E+01 0.251E+01 0.109E+01   0.116E-04 0.293E-03 -.116E-02
   0.720E+02 0.477E+02 0.637E+02   -.731E+02 -.502E+02 -.648E+02   0.121E+01 0.251E+01 0.110E+01   0.542E-03 -.118E-02 -.210E-02
   -.721E+02 -.478E+02 -.638E+02   0.732E+02 0.503E+02 0.649E+02   -.120E+01 -.250E+01 -.109E+01   -.173E-02 -.155E-02 0.330E-03
   -.720E+02 -.478E+02 -.638E+02   0.732E+02 0.503E+02 0.648E+02   -.120E+01 -.250E+01 -.108E+01   0.388E-03 -.656E-03 -.126E-02
   0.421E+02 0.538E+01 -.754E+02   -.428E+02 -.534E+01 0.786E+02   0.706E+00 -.832E-01 -.318E+01   0.128E-02 0.538E-04 0.140E-04
   0.421E+02 0.535E+01 -.753E+02   -.427E+02 -.531E+01 0.784E+02   0.711E+00 -.805E-01 -.320E+01   -.190E-03 0.201E-03 0.401E-02
   -.421E+02 -.537E+01 0.754E+02   0.428E+02 0.533E+01 -.786E+02   -.709E+00 0.856E-01 0.319E+01   0.115E-02 0.264E-03 0.619E-03
   -.421E+02 -.532E+01 0.754E+02   0.428E+02 0.529E+01 -.786E+02   -.705E+00 0.739E-01 0.318E+01   -.638E-03 0.252E-02 0.106E-04
   0.478E+02 -.978E+02 0.269E+02   -.486E+02 0.997E+02 -.285E+02   0.784E+00 -.189E+01 0.158E+01   0.917E-04 0.181E-02 0.158E-03
   0.478E+02 -.979E+02 0.269E+02   -.486E+02 0.998E+02 -.285E+02   0.787E+00 -.187E+01 0.158E+01   0.129E-03 -.166E-02 -.299E-03
   -.478E+02 0.978E+02 -.268E+02   0.486E+02 -.997E+02 0.284E+02   -.788E+00 0.189E+01 -.158E+01   0.501E-03 -.240E-02 0.444E-03
   -.478E+02 0.979E+02 -.269E+02   0.486E+02 -.998E+02 0.285E+02   -.787E+00 0.187E+01 -.157E+01   0.585E-03 0.276E-02 -.294E-03
   -.521E+01 0.598E+02 0.529E+02   0.526E+01 -.641E+02 -.565E+02   -.877E-01 0.427E+01 0.360E+01   -.331E-02 -.832E-03 -.119E-02
   -.514E+01 0.598E+02 0.530E+02   0.518E+01 -.641E+02 -.565E+02   -.914E-01 0.427E+01 0.360E+01   -.108E-02 0.869E-04 -.473E-03
   0.508E+01 -.598E+02 -.530E+02   -.512E+01 0.641E+02 0.565E+02   0.890E-01 -.427E+01 -.360E+01   0.815E-04 0.769E-03 0.125E-02
   0.513E+01 -.598E+02 -.530E+02   -.518E+01 0.641E+02 0.565E+02   0.911E-01 -.427E+01 -.360E+01   0.995E-03 0.188E-03 -.127E-02
   -.918E+02 0.456E+02 0.322E+02   0.939E+02 -.473E+02 -.336E+02   -.209E+01 0.163E+01 0.137E+01   0.328E-02 -.199E-03 -.488E-03
   -.918E+02 0.457E+02 0.321E+02   0.939E+02 -.473E+02 -.335E+02   -.209E+01 0.163E+01 0.137E+01   0.815E-03 0.260E-04 -.935E-03
   0.919E+02 -.457E+02 -.322E+02   -.941E+02 0.473E+02 0.336E+02   0.207E+01 -.161E+01 -.136E+01   0.351E-03 -.627E-03 -.728E-03
   0.918E+02 -.457E+02 -.321E+02   -.939E+02 0.473E+02 0.335E+02   0.209E+01 -.162E+01 -.137E+01   -.111E-02 0.114E-02 0.913E-03
   0.500E+01 0.561E+01 -.102E+03   -.472E+01 -.594E+01 0.105E+03   -.245E+00 0.350E+00 -.328E+01   0.350E-03 -.181E-03 0.163E-02
   0.493E+01 0.557E+01 -.102E+03   -.465E+01 -.589E+01 0.105E+03   -.244E+00 0.343E+00 -.328E+01   -.262E-02 0.394E-03 0.145E-02
   -.501E+01 -.549E+01 0.102E+03   0.473E+01 0.581E+01 -.105E+03   0.244E+00 -.344E+00 0.329E+01   -.112E-02 0.822E-03 -.243E-02
   -.497E+01 -.559E+01 0.102E+03   0.468E+01 0.592E+01 -.105E+03   0.245E+00 -.341E+00 0.327E+01   0.720E-03 -.112E-02 0.754E-03
   -.771E+01 -.917E+02 0.985E+01   0.704E+01 0.945E+02 -.105E+02   0.685E+00 -.282E+01 0.632E+00   -.827E-03 -.143E-02 0.528E-03
   -.764E+01 -.916E+02 0.987E+01   0.698E+01 0.945E+02 -.105E+02   0.683E+00 -.283E+01 0.638E+00   0.881E-04 0.250E-02 0.905E-03
   0.770E+01 0.916E+02 -.986E+01   -.702E+01 -.945E+02 0.105E+02   -.686E+00 0.282E+01 -.635E+00   -.409E-03 -.808E-03 -.582E-03
   0.767E+01 0.916E+02 -.980E+01   -.700E+01 -.944E+02 0.104E+02   -.685E+00 0.284E+01 -.640E+00   -.111E-02 -.678E-03 0.154E-02
   0.212E+02 0.703E+00 -.928E+02   -.218E+02 -.101E+01 0.959E+02   0.655E+00 0.315E+00 -.313E+01   -.146E-02 -.663E-04 -.114E-02
   0.212E+02 0.731E+00 -.928E+02   -.218E+02 -.104E+01 0.958E+02   0.656E+00 0.316E+00 -.314E+01   -.562E-03 0.175E-02 0.596E-03
   -.211E+02 -.715E+00 0.929E+02   0.217E+02 0.103E+01 -.959E+02   -.646E+00 -.318E+00 0.313E+01   0.787E-03 -.544E-03 0.299E-02
   -.212E+02 -.797E+00 0.928E+02   0.218E+02 0.111E+01 -.959E+02   -.655E+00 -.318E+00 0.314E+01   0.410E-03 -.238E-02 0.331E-03
   0.795E+01 -.934E+02 0.513E+01   -.733E+01 0.963E+02 -.558E+01   -.660E+00 -.279E+01 0.461E+00   0.225E-04 0.702E-03 0.169E-03
   0.793E+01 -.934E+02 0.512E+01   -.731E+01 0.962E+02 -.557E+01   -.661E+00 -.280E+01 0.467E+00   -.602E-03 0.561E-03 -.152E-02
   -.793E+01 0.935E+02 -.516E+01   0.731E+01 -.963E+02 0.561E+01   0.659E+00 0.278E+01 -.459E+00   0.689E-03 0.137E-02 -.107E-02
   -.787E+01 0.935E+02 -.512E+01   0.725E+01 -.963E+02 0.557E+01   0.662E+00 0.279E+01 -.466E+00   0.251E-02 0.212E-02 0.814E-03
   -.802E+02 0.574E+02 0.435E+02   0.817E+02 -.586E+02 -.445E+02   -.145E+01 0.103E+01 0.103E+01   -.976E-03 -.898E-03 -.119E-03
   -.801E+02 0.574E+02 0.434E+02   0.816E+02 -.585E+02 -.445E+02   -.146E+01 0.104E+01 0.104E+01   0.214E-02 -.893E-03 -.321E-02
   0.802E+02 -.574E+02 -.434E+02   -.816E+02 0.585E+02 0.445E+02   0.146E+01 -.104E+01 -.104E+01   -.396E-03 -.358E-03 0.943E-03
   0.802E+02 -.575E+02 -.434E+02   -.816E+02 0.586E+02 0.445E+02   0.145E+01 -.104E+01 -.104E+01   -.113E-02 -.526E-03 0.194E-02
   0.912E+02 0.191E+02 0.436E+02   -.932E+02 -.190E+02 -.456E+02   0.196E+01 -.646E-01 0.203E+01   0.235E-02 0.184E-03 0.557E-03
   0.911E+02 0.190E+02 0.435E+02   -.931E+02 -.190E+02 -.455E+02   0.197E+01 -.582E-01 0.204E+01   -.147E-02 0.367E-03 -.282E-03
   -.912E+02 -.191E+02 -.436E+02   0.932E+02 0.190E+02 0.456E+02   -.195E+01 0.654E-01 -.203E+01   -.899E-03 -.137E-02 -.141E-02
   -.911E+02 -.191E+02 -.435E+02   0.931E+02 0.190E+02 0.455E+02   -.196E+01 0.584E-01 -.204E+01   -.452E-03 -.588E-03 0.950E-03
 -----------------------------------------------------------------------------------------------
   0.377E-02 0.928E-02 -.137E-01   -.426E-13 0.924E-13 0.711E-13   -.304E-02 -.950E-02 0.139E-01   -.413E-03 0.387E-02 0.359E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92864      5.45623      8.32269        -0.021423     -0.008256      0.024529
      6.15017     11.36535      6.91198        -0.023869     -0.007113      0.024182
      7.97673      0.39705     -2.16684         0.024122      0.006608     -0.024433
      9.19816      6.30687     -3.57823         0.021301      0.007035     -0.023043
      5.09011      2.80442     -1.22265         0.003801      0.005900      0.033096
      6.31115      8.71616     -2.63406         0.003876      0.002434      0.033454
      7.81691      3.04688      7.37826        -0.004044     -0.007189     -0.032399
      9.03603      8.95617      5.96736        -0.002490     -0.002842     -0.031885
     10.28900      2.83652     -1.12334        -0.002185     -0.001473      0.052942
     11.50972      8.74501     -2.53431        -0.000396      0.002298      0.053362
      2.61628      3.01419      7.27946         0.002609      0.004154     -0.051177
      3.83800      8.92558      5.86764        -0.000354      0.000980     -0.052716
      0.51902      0.94828      9.13123        -0.006919      0.022509      0.055514
      1.73965      6.85903      7.72056        -0.006608      0.020777      0.053515
     12.38861      4.90189     -2.97628         0.001999     -0.016290     -0.053397
     13.60768     10.81433     -4.38635         0.006990     -0.024094     -0.054306
      8.37821      1.72416      4.74872         0.021984     -0.033155      0.034586
      9.59858      7.63375      3.34039         0.026107     -0.033807      0.028091
      4.52695      4.12603      1.40536        -0.022205      0.035022     -0.030756
      5.74981     10.03571     -0.00524        -0.026371      0.032768     -0.029739
      4.36250      1.65543      4.26781         0.034354      0.067144      0.016775
      5.58362      7.56696      2.85631         0.032312      0.066009      0.016049
      8.54270      4.19463      1.88812        -0.031513     -0.065986     -0.016343
      9.76257     10.10679      0.47620        -0.030024     -0.066934     -0.013826
     10.96922      4.16001      5.70197         0.000383      0.056690     -0.017509
     12.19177     10.07002      4.29019        -0.002577      0.058336     -0.013234
      1.93587      1.69273      0.45359         0.000159     -0.058726      0.016476
      3.15631      7.60312     -0.95817         0.000227     -0.058258      0.017716
      3.61737      5.60583      4.48075         0.028282     -0.081056      0.011760
      4.83764     11.51626      3.06948         0.021447     -0.080185      0.018844
      9.28904      0.24553      1.67564        -0.026445      0.079718     -0.021304
     10.50975      6.15619      0.26410        -0.028520      0.066774     -0.013313
      7.28434      5.64742      5.11220        -0.016752     -0.066098      0.121810
      8.50458     11.55712      3.70049        -0.010165     -0.056937      0.132263
      5.62175      0.20531      1.04463         0.021491      0.038278     -0.141285
      6.84266      6.11449     -0.36708         0.012459      0.061097     -0.124104
      2.73447      4.08950     10.08703        -0.079892     -0.020313      0.085368
      3.95514     10.00025      8.67574        -0.084693     -0.036922      0.091710
     10.17254      1.76166     -3.93070         0.059918      0.029235     -0.091377
     11.39215      7.67159     -5.34216         0.083847      0.043704     -0.089992
      2.76621      4.26575      3.19970         0.040546      0.074798      0.018929
      3.98704     10.17544      1.78833         0.041946      0.082608      0.023238
     10.13925      1.58580      2.95658        -0.037274     -0.074227     -0.016389
     11.36059      7.49619      1.54460        -0.038459     -0.075374     -0.014274
      3.18416      5.32496      6.43673         0.022362     -0.046469     -0.012948
      4.40400     11.23547      5.02617         0.026099     -0.045663     -0.023749
      9.72293      0.52659     -0.28028        -0.025299      0.048551      0.013560
     10.94292      6.43765     -1.69182        -0.020790      0.041518      0.011385
      2.21573      1.60810      5.32041        -0.012091      0.013815     -0.017058
      3.43628      7.51766      3.90835        -0.010968      0.023067     -0.016328
     10.69028      4.24321      0.83590         0.010079     -0.009231      0.013309
     11.91090     10.15436     -0.57546         0.009847     -0.024624      0.019436
      5.61292      4.80785      4.02952        -0.043439     -0.018842      0.054018
      6.83314     10.71860      2.61867        -0.046567     -0.025747      0.047684
      7.29311      1.04352      2.12622         0.048736      0.024579     -0.048011
      8.51396      6.95342      0.71471         0.045845      0.025059     -0.046827
      8.73657      4.45717      4.29907         0.036474      0.026050     -0.015362
      9.95667     10.36659      2.88796         0.033997      0.024831     -0.017267
      4.17023      1.39486      1.85647        -0.047438     -0.014577      0.022578
      5.39071      7.30513      0.44578        -0.036010     -0.023505      0.015116
      7.12879      5.38224      7.11524         0.035625      0.021057     -0.085994
      8.34856     11.29306      5.70388         0.037819      0.016766     -0.087467
      5.77750      0.46857     -0.95926        -0.036104     -0.018139      0.092734
      6.99842      6.37870     -2.36994        -0.036239     -0.016713      0.080128
      6.17871      1.70104      5.96650         0.015155      0.033732     -0.016583
      7.39895      7.61206      4.55522         0.016329      0.032152     -0.013289
      6.72723      4.14998      0.18982        -0.015603     -0.034847      0.015297
      7.94785     10.06050     -1.22112        -0.014693     -0.024103      0.012264
      2.85906      3.81049     -0.53247         0.043176      0.008703     -0.061803
      4.08008      9.72077     -1.94330         0.043732      0.009737     -0.070992
     10.04632      2.04144      6.68881        -0.040232     -0.008427      0.063091
     11.26735      7.95135      5.27705        -0.043119     -0.009474      0.067871
      1.75625      0.19678     11.16068        -0.044862      0.028502      0.011077
      2.97679      6.10738      9.74859        -0.045707      0.023059      0.015690
     11.15004      5.65488     -5.00456         0.044369     -0.036748     -0.011567
     12.37098     11.56510     -6.41504         0.046498     -0.028548     -0.014879
      4.29868      3.12301      9.15080        -0.009236     -0.084640     -0.025350
      5.51931      9.03290      7.73889        -0.014332     -0.079967     -0.021469
      8.60721      2.72821     -2.99452         0.016762      0.081630      0.023460
      9.82794      8.63879     -4.40548         0.011806      0.080569      0.022482
      0.99299      3.47361      9.16457        -0.024138     -0.013992      0.018962
      2.21289      9.38374      7.75338        -0.013329     -0.010476      0.021813
     11.91327      2.37810     -3.00857         0.030427      0.015344     -0.015361
     13.13374      8.28855     -4.41932         0.018386      0.010015     -0.023290
 -----------------------------------------------------------------------------------
    total drift:                                0.000309      0.003645      0.003771


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -369.40304954 eV

  energy  without entropy=     -369.40304954  energy(sigma->0) =     -369.40304954
 
 d Force = 0.4960669E-03[ 0.370E-03, 0.622E-03]  d Energy = 0.4682149E-03 0.279E-04
 d Force = 0.6126700E-01[ 0.604E-01, 0.622E-01]  d Ewald  = 0.6126647E-01 0.521E-06


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


    POTLOK:  cpu time    0.0730: real time    0.0724


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


 stress matrix after NEB project (eV)
      0.19312     -1.15236     -0.22314
     -1.15236      0.55436      1.02137
     -0.22314      1.02137     -0.79913
  FORCES: max atom, RMS     0.147948    0.072495
  FORCE total and by dimension    0.664427    0.141285
  Stress total and by dimension    2.413524    1.152363

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -369.403050  see above
  kinetic energy EKIN   =         0.011203
  kin. lattice  EKIN_LAT=         0.000000  (temperature    1.04 K)
  nose potential ES     =        -0.000347
  nose kinetic   EPS    =         0.000343
  ---------------------------------------------------
  total energy   ETOTAL =      -369.391851 eV

  maximum distance moved by ions :      0.24E-03


 mean value of Nose-termostat <S>:     0.999 mean value of <T> :     1.044
 mean temperature <T/S>/<1/S>  :     1.044

    WAVPRE:  cpu time    0.0840: real time    0.0846
 FEWALD executed in parallel
    FEWALD:  cpu time    0.0030: real time    0.0024
    GENKIN:  cpu time    0.0010: real time    0.0009

 real space projection operators:
  total allocation   :      15096.80 KBytes
  max/ min on nodes  :       3774.71       3773.92

    ORTHCH:  cpu time    0.0880: real time    0.0876
 Prediction of Wavefunctions ALPHA= 1.020 BETA= 0.000
     LOOP+:  cpu time    4.6613: real time    4.8665


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


    POTLOK:  cpu time    0.0650: real time    0.0650
    SETDIJ:  cpu time    0.0050: real time    0.0054
     EDDAV:  cpu time    0.8319: real time    0.8319
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0450: real time    0.0460
    MIXING:  cpu time    0.0030: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    0.9519: real time    0.9536

 eigenvalue-minimisations  :   438
 total energy-change (2. order) :-0.1062686E-02  (-0.4828161E-04)
 number of electron     352.0000001 magnetization 
 augmentation part      -42.0447905 magnetization 

 Broyden mixing:
  rms(total) = 0.11472E-02    rms(broyden)= 0.11470E-02
  rms(prec ) = 0.15513E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11226.24526734
  -Hartree energ DENC   =     -3496.85582947
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.25631199
  PAW double counting   =      5790.91494376    -5405.90905493
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1248.83029234
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.40411533 eV

  energy without entropy =     -369.40411533  energy(sigma->0) =     -369.40411533


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




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


    POTLOK:  cpu time    0.0640: real time    0.0637
    SETDIJ:  cpu time    0.0050: real time    0.0054
    EDDIAG:  cpu time    0.1390: real time    0.1386
  RMM-DIIS:  cpu time    0.4719: real time    0.4717
    ORTHCH:  cpu time    0.0130: real time    0.0130
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0470: real time    0.0467
    MIXING:  cpu time    0.0050: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    0.7459: real time    0.7543

 eigenvalue-minimisations  :   376
 total energy-change (2. order) :-0.3505317E-04  (-0.3933501E-04)
 number of electron     352.0000001 magnetization 
 augmentation part      -42.0447304 magnetization 

 Broyden mixing:
  rms(total) = 0.74715E-03    rms(broyden)= 0.74703E-03
  rms(prec ) = 0.10298E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5481
  3.2751  2.4326  2.1353  1.8027  1.6342  1.1336  1.1336  1.1855  1.1855  1.0069
  1.0069  0.6452

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11226.24526734
  -Hartree energ DENC   =     -3496.85091893
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.25570372
  PAW double counting   =      5790.93005945    -5405.92429311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1248.83450718
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.40415038 eV

  energy without entropy =     -369.40415038  energy(sigma->0) =     -369.40415038


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




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


    POTLOK:  cpu time    0.0770: real time    0.0769
    SETDIJ:  cpu time    0.0050: real time    0.0054
    EDDIAG:  cpu time    0.1390: real time    0.1382
  RMM-DIIS:  cpu time    0.3499: real time    0.3517
    ORTHCH:  cpu time    0.0130: real time    0.0131
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0450: real time    0.0463
    MIXING:  cpu time    0.0050: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    0.6369: real time    0.6522

 eigenvalue-minimisations  :   266
 total energy-change (2. order) : 0.2325542E-06  (-0.2118228E-05)
 number of electron     352.0000001 magnetization 
 augmentation part      -42.0447375 magnetization 

 Broyden mixing:
  rms(total) = 0.59102E-03    rms(broyden)= 0.59098E-03
  rms(prec ) = 0.81392E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6012
  3.3223  2.4503  2.1321  1.8377  1.8377  1.5843  1.1550  1.1550  1.0925  1.0925
  1.1573  0.9997  0.9997

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11226.24526734
  -Hartree energ DENC   =     -3496.84637837
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.25593859
  PAW double counting   =      5790.93941518    -5405.93373504
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1248.83919617
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.40415015 eV

  energy without entropy =     -369.40415015  energy(sigma->0) =     -369.40415015


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




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


    POTLOK:  cpu time    0.0630: real time    0.0638
    SETDIJ:  cpu time    0.0060: real time    0.0054
    EDDIAG:  cpu time    0.1390: real time    0.1389
  RMM-DIIS:  cpu time    0.3389: real time    0.3393
    ORTHCH:  cpu time    0.0140: real time    0.0131
       DOS:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.5619: real time    0.5698

 eigenvalue-minimisations  :   246
 total energy-change (2. order) : 0.6955906E-06  (-0.9939936E-06)
 number of electron     352.0000001 magnetization 
 augmentation part      -42.0447375 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11226.24526734
  -Hartree energ DENC   =     -3496.83876200
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.25613823
  PAW double counting   =      5790.95994185    -5405.95441014
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1248.84686306
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.40414946 eV

  energy without entropy =     -369.40414946  energy(sigma->0) =     -369.40414946


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




 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 -27.4142       2 -27.4142       3 -27.4121       4 -27.4134       5 -27.3293
       6 -27.3309       7 -27.3251       8 -27.3292       9 -27.3416      10 -27.3395
      11 -27.3444      12 -27.3445      13 -27.4102      14 -27.4066      15 -27.4122
      16 -27.4059      17 -27.8943      18 -27.8930      19 -27.8921      20 -27.8902
      21 -27.6338      22 -27.6303      23 -27.6299      24 -27.6308      25 -27.4122
      26 -27.4112      27 -27.4156      28 -27.4092      29 -88.1358      30 -88.1396
      31 -88.1369      32 -88.1344      33 -88.3513      34 -88.3486      35 -88.3525
      36 -88.3472      37 -87.9740      38 -87.9757      39 -87.9729      40 -87.9725
      41 -88.6255      42 -88.6273      43 -88.6283      44 -88.6244      45 -88.5785
      46 -88.5796      47 -88.5774      48 -88.5766      49 -88.5121      50 -88.5087
      51 -88.5055      52 -88.5098      53 -89.7464      54 -89.7508      55 -89.7512
      56 -89.7450      57 -88.8717      58 -88.8698      59 -88.8775      60 -88.8683
      61 -88.7206      62 -88.7163      63 -88.7184      64 -88.7163      65 -88.8449
      66 -88.8503      67 -88.8452      68 -88.8465      69 -88.4271      70 -88.4239
      71 -88.4233      72 -88.4229      73 -88.3424      74 -88.3373      75 -88.3418
      76 -88.3378      77 -88.4263      78 -88.4282      79 -88.4219      80 -88.4241
      81 -88.4495      82 -88.4493      83 -88.4540      84 -88.4459
 
 
 
 E-fermi :   1.9962     XC(G=0):  -8.1274     alpha+bet : -8.9960


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.6252      2.00000
      2     -13.5782      2.00000
      3     -13.5755      2.00000
      4     -13.5592      2.00000
      5     -12.9662      2.00000
      6     -12.9645      2.00000
      7     -12.9327      2.00000
      8     -12.9302      2.00000
      9     -12.9295      2.00000
     10     -12.9108      2.00000
     11     -12.9067      2.00000
     12     -12.8697      2.00000
     13     -10.8443      2.00000
     14     -10.8365      2.00000
     15     -10.8322      2.00000
     16     -10.8036      2.00000
     17     -10.5209      2.00000
     18     -10.4822      2.00000
     19     -10.4420      2.00000
     20     -10.4377      2.00000
     21     -10.4275      2.00000
     22     -10.3945      2.00000
     23     -10.3070      2.00000
     24     -10.2814      2.00000
     25     -10.2609      2.00000
     26     -10.2356      2.00000
     27     -10.2216      2.00000
     28     -10.2201      2.00000
     29     -10.2143      2.00000
     30     -10.1749      2.00000
     31     -10.0713      2.00000
     32     -10.0669      2.00000
     33     -10.0218      2.00000
     34     -10.0114      2.00000
     35     -10.0102      2.00000
     36     -10.0058      2.00000
     37      -9.9679      2.00000
     38      -9.9593      2.00000
     39      -9.9553      2.00000
     40      -9.9403      2.00000
     41      -9.9314      2.00000
     42      -9.9274      2.00000
     43      -9.8653      2.00000
     44      -9.8381      2.00000
     45      -6.7622      2.00000
     46      -6.7470      2.00000
     47      -6.7338      2.00000
     48      -6.5497      2.00000
     49      -6.1680      2.00000
     50      -5.8002      2.00000
     51      -5.7054      2.00000
     52      -5.6917      2.00000
     53      -5.6909      2.00000
     54      -5.6764      2.00000
     55      -5.6053      2.00000
     56      -5.5206      2.00000
     57      -3.8880      2.00000
     58      -3.8371      2.00000
     59      -3.8214      2.00000
     60      -3.7021      2.00000
     61      -3.4368      2.00000
     62      -3.2633      2.00000
     63      -3.2409      2.00000
     64      -3.1916      2.00000
     65      -3.1872      2.00000
     66      -3.0861      2.00000
     67      -3.0568      2.00000
     68      -3.0038      2.00000
     69      -2.9742      2.00000
     70      -2.8769      2.00000
     71      -2.8610      2.00000
     72      -2.7735      2.00000
     73      -2.7669      2.00000
     74      -2.7594      2.00000
     75      -2.6746      2.00000
     76      -2.6727      2.00000
     77      -2.6560      2.00000
     78      -2.5830      2.00000
     79      -2.5536      2.00000
     80      -2.5156      2.00000
     81      -2.4677      2.00000
     82      -2.4300      2.00000
     83      -2.4134      2.00000
     84      -2.3760      2.00000
     85      -2.3601      2.00000
     86      -2.3001      2.00000
     87      -2.2650      2.00000
     88      -2.2123      2.00000
     89      -2.2090      2.00000
     90      -2.0777      2.00000
     91      -2.0306      2.00000
     92      -2.0273      2.00000
     93      -1.1125      2.00000
     94      -1.0421      2.00000
     95      -0.8555      2.00000
     96      -0.8258      2.00000
     97      -0.7570      2.00000
     98      -0.7248      2.00000
     99      -0.7132      2.00000
    100      -0.6491      2.00000
    101      -0.6465      2.00000
    102      -0.6428      2.00000
    103      -0.5842      2.00000
    104      -0.4753      2.00000
    105      -0.4614      2.00000
    106      -0.4343      2.00000
    107      -0.3966      2.00000
    108      -0.3523      2.00000
    109      -0.3113      2.00000
    110      -0.2979      2.00000
    111      -0.2830      2.00000
    112      -0.1637      2.00000
    113      -0.1599      2.00000
    114      -0.1558      2.00000
    115      -0.1138      2.00000
    116      -0.0646      2.00000
    117      -0.0628      2.00000
    118      -0.0346      2.00000
    119      -0.0244      2.00000
    120      -0.0144      2.00000
    121       0.0589      2.00000
    122       0.0615      2.00000
    123       0.1543      2.00000
    124       0.1969      2.00000
    125       0.1997      2.00000
    126       0.2035      2.00000
    127       0.2716      2.00000
    128       0.2880      2.00000
    129       0.2937      2.00000
    130       0.3207      2.00000
    131       0.3447      2.00000
    132       0.3915      2.00000
    133       0.3962      2.00000
    134       0.4242      2.00000
    135       0.4680      2.00000
    136       0.4974      2.00000
    137       0.5121      2.00000
    138       0.5355      2.00000
    139       0.5364      2.00000
    140       0.5833      2.00000
    141       0.5968      2.00000
    142       0.6120      2.00000
    143       0.6627      2.00000
    144       0.6740      2.00000
    145       0.7081      2.00000
    146       0.7430      2.00000
    147       0.7696      2.00000
    148       0.7892      2.00000
    149       0.8011      2.00000
    150       0.8345      2.00000
    151       0.8913      2.00000
    152       0.9042      2.00000
    153       0.9560      2.00000
    154       1.0018      2.00000
    155       1.0220      2.00000
    156       1.0349      2.00000
    157       1.0362      2.00000
    158       1.0845      2.00000
    159       1.0979      2.00000
    160       1.0989      2.00000
    161       1.1244      2.00000
    162       1.1918      2.00000
    163       1.2071      2.00000
    164       1.2309      2.00000
    165       1.2843      2.00000
    166       1.3080      2.00000
    167       1.3358      2.00000
    168       1.3491      2.00000
    169       1.3840      2.00000
    170       1.4044      2.00000
    171       1.4479      2.00000
    172       1.5465      2.00000
    173       1.5579      2.00000
    174       1.5739      2.00000
    175       1.6837      2.00000
    176       1.7103      2.00000
    177       4.2251      0.00000
    178       4.2485      0.00000
    179       4.3818      0.00000
    180       4.5752      0.00000
    181       4.6015      0.00000
    182       4.6123      0.00000
    183       4.6409      0.00000
    184       4.9097      0.00000
    185       4.9436      0.00000
    186       5.0132      0.00000
    187       5.0347      0.00000
    188       5.1894      0.00000
    189       5.2133      0.00000
    190       5.2149      0.00000
    191       5.3449      0.00000
    192       5.3538      0.00000
    193       5.3559      0.00000
    194       5.5977      0.00000
    195       5.6048      0.00000
    196       5.6314      0.00000
    197       5.6898      0.00000
    198       5.8045      0.00000
    199       5.8256      0.00000
    200       5.8431      0.00000
    201       5.9484      0.00000
    202       5.9498      0.00000
    203       5.9655      0.00000
    204       5.9909      0.00000
    205       6.0029      0.00000
    206       6.1309      0.00000
    207       6.1389      0.00000
    208       6.1995      0.00000
    209       6.2401      0.00000
    210       6.2671      0.00000
    211       6.4281      0.00000
    212       6.4366      0.00000
    213       6.4862      0.00000
    214       6.5246      0.00000
    215       6.5547      0.00000
    216       6.6333      0.00000
    217       6.6375      0.00000
    218       6.8043      0.00000
    219       6.8330      0.00000
    220       6.8667      0.00000
    221       6.9613      0.00000
    222       7.1140      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  1.166  -0.036   0.002  -0.000   0.002
 -0.036  -0.055  -0.000   0.000  -0.001
  0.002  -0.000  -0.398  -0.000  -0.000
 -0.000   0.000  -0.000  -0.398  -0.000
  0.002  -0.001  -0.000  -0.000  -0.398
 total augmentation occupancy for first ion, spin component:           1
  0.568  -0.061  -0.028  -0.001  -0.031
 -0.061   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   0.231
  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   0.213
 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   0.135   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        0.978   1.372   0.000   2.350
 30        0.979   1.371   0.000   2.349
 31        0.979   1.372   0.000   2.350
 32        0.978   1.371   0.000   2.350
 33        0.978   1.369   0.000   2.347
 34        0.978   1.369   0.000   2.347
 35        0.978   1.369   0.000   2.347
 36        0.978   1.369   0.000   2.347
 37        0.971   1.367   0.000   2.338
 38        0.971   1.366   0.000   2.337
 39        0.971   1.367   0.000   2.338
 40        0.971   1.367   0.000   2.338
 41        1.343   2.411   0.000   3.754
 42        1.343   2.410   0.000   3.753
 43        1.343   2.411   0.000   3.754
 44        1.343   2.411   0.000   3.754
 45        1.336   2.437   0.000   3.773
 46        1.336   2.437   0.000   3.773
 47        1.336   2.437   0.000   3.773
 48        1.336   2.437   0.000   3.773
 49        1.349   2.416   0.000   3.765
 50        1.348   2.416   0.000   3.765
 51        1.348   2.416   0.000   3.764
 52        1.349   2.416   0.000   3.765
 53        1.366   2.338   0.000   3.704
 54        1.365   2.339   0.000   3.704
 55        1.365   2.339   0.000   3.704
 56        1.365   2.339   0.000   3.704
 57        1.340   2.415   0.000   3.755
 58        1.340   2.415   0.000   3.755
 59        1.340   2.416   0.000   3.756
 60        1.340   2.415   0.000   3.755
 61        1.339   2.423   0.000   3.761
 62        1.339   2.423   0.000   3.761
 63        1.339   2.422   0.000   3.761
 64        1.339   2.423   0.000   3.762
 65        1.339   2.425   0.000   3.764
 66        1.339   2.426   0.000   3.764
 67        1.339   2.426   0.000   3.764
 68        1.339   2.425   0.000   3.764
 69        1.333   2.431   0.000   3.764
 70        1.333   2.431   0.000   3.764
 71        1.333   2.431   0.000   3.764
 72        1.333   2.431   0.000   3.764
 73        1.336   2.441   0.000   3.777
 74        1.336   2.440   0.000   3.777
 75        1.336   2.441   0.000   3.778
 76        1.336   2.441   0.000   3.777
 77        1.343   2.421   0.000   3.764
 78        1.343   2.421   0.000   3.764
 79        1.343   2.421   0.000   3.764
 80        1.343   2.421   0.000   3.764
 81        1.338   2.419   0.000   3.757
 82        1.338   2.418   0.000   3.756
 83        1.338   2.419   0.000   3.757
 84        1.338   2.418   0.000   3.756
------------------------------------------------
tot       72.862 126.422   0.000 199.284
 
    CHARGE:  cpu time    0.0440: real time    0.0439
    FORLOC:  cpu time    0.0350: real time    0.0348
    FORNL :  cpu time    0.2800: real time    0.2806
    STRESS:  cpu time    0.8339: real time    0.8339
    FORCOR:  cpu time    0.0970: real time    0.0971
    FORHAR:  cpu time    0.0470: real time    0.0476
    MIXING:  cpu time    0.0040: real time    0.0037
    OFIELD:  cpu time    0.0000: real time    0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   285.36422   285.36422   285.36422
  Ewald   -4110.10820 -3685.58287 -3430.63360    35.03547   -33.96686    32.42222
  Hartree  1059.57822  1210.27120  1226.98546    61.58397   -61.61822    35.64022
  E(xc)   -1200.69971 -1199.80919 -1199.25562    -0.11189     0.03946     0.32556
  Local   -3365.65364 -3905.54195 -4142.78723  -106.90180   110.94690   -68.76990
  n-local  3883.30421  3905.99437  3919.36192    -0.27895    -1.59730    -4.15892
  augment  -883.28362  -881.07411  -878.41064    -0.84796     1.32989    -0.13177
  Kinetic  4331.66768  4270.90126  4218.62135    10.40395   -14.13585     4.48492
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.16914     0.52293    -0.75415    -1.11721     0.99802    -0.18767
  in kB       0.15461     0.47802    -0.68938    -1.02125     0.91230    -0.17156
  external pressure =       -0.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.01 kB
  Total+kin.     0.161       0.487      -0.683      -1.022       0.912      -0.172

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

  length of vectors
    12.842161790 12.395780402 12.642232095     0.086860435  0.084766209  0.087346551


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.562E+01 -.467E+01 0.976E+00   0.520E+01 0.429E+01 -.959E+00   0.399E+00 0.370E+00 0.863E-02   0.570E-04 -.141E-04 -.197E-04
   -.557E+01 -.466E+01 0.968E+00   0.515E+01 0.428E+01 -.955E+00   0.388E+00 0.375E+00 0.120E-01   0.621E-04 0.156E-04 -.278E-04
   0.558E+01 0.469E+01 -.976E+00   -.516E+01 -.430E+01 0.959E+00   -.389E+00 -.379E+00 -.867E-02   -.897E-04 0.290E-04 0.371E-05
   0.562E+01 0.469E+01 -.990E+00   -.520E+01 -.430E+01 0.975E+00   -.397E+00 -.377E+00 -.764E-02   -.551E-04 -.176E-04 -.201E-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   0.593E-05 -.473E-04 0.431E-04
   -.478E+01 0.143E+01 0.832E+00   0.456E+01 -.155E+01 -.107E+01   0.224E+00 0.125E+00 0.274E+00   0.363E-04 0.120E-04 -.120E-05
   0.479E+01 -.139E+01 -.813E+00   -.456E+01 0.151E+01 0.106E+01   -.227E+00 -.134E+00 -.274E+00   -.193E-04 0.186E-04 -.442E-05
   0.475E+01 -.143E+01 -.836E+00   -.453E+01 0.155E+01 0.108E+01   -.220E+00 -.128E+00 -.272E+00   -.106E-03 0.164E-04 -.274E-04
   -.381E+01 -.352E+01 -.446E+01   0.378E+01 0.337E+01 0.452E+01   0.326E-01 0.144E+00 -.125E-01   -.184E-04 -.803E-05 -.226E-04
   -.383E+01 -.357E+01 -.449E+01   0.380E+01 0.342E+01 0.455E+01   0.335E-01 0.158E+00 -.450E-02   -.589E-04 0.593E-05 0.603E-05
   0.380E+01 0.348E+01 0.446E+01   -.377E+01 -.333E+01 -.452E+01   -.270E-01 -.139E+00 0.125E-01   0.650E-04 -.481E-04 0.132E-05
   0.384E+01 0.352E+01 0.447E+01   -.380E+01 -.337E+01 -.453E+01   -.361E-01 -.149E+00 0.983E-02   0.100E-03 0.404E-05 0.208E-05
   0.538E+01 -.152E+00 -.515E+00   -.499E+01 0.234E+00 0.462E+00   -.393E+00 -.570E-01 0.109E+00   0.401E-04 -.159E-04 0.332E-05
   0.537E+01 -.125E+00 -.478E+00   -.499E+01 0.209E+00 0.430E+00   -.392E+00 -.622E-01 0.999E-01   0.324E-04 -.132E-04 0.248E-05
   -.530E+01 0.744E-01 0.496E+00   0.492E+01 -.159E+00 -.443E+00   0.377E+00 0.723E-01 -.105E+00   0.137E-04 -.538E-04 -.263E-04
   -.538E+01 0.163E+00 0.496E+00   0.499E+01 -.245E+00 -.446E+00   0.394E+00 0.545E-01 -.103E+00   0.280E-04 0.485E-04 -.721E-05
   -.240E+01 0.274E+01 -.149E+01   0.258E+01 -.256E+01 0.162E+01   -.161E+00 -.212E+00 -.822E-01   -.515E-04 0.243E-05 -.496E-04
   -.246E+01 0.275E+01 -.135E+01   0.263E+01 -.257E+01 0.149E+01   -.149E+00 -.216E+00 -.105E+00   -.662E-04 0.360E-04 0.257E-04
   0.241E+01 -.277E+01 0.141E+01   -.259E+01 0.259E+01 -.154E+01   0.159E+00 0.215E+00 0.946E-01   0.272E-04 -.944E-04 0.101E-04
   0.245E+01 -.276E+01 0.140E+01   -.262E+01 0.258E+01 -.153E+01   0.145E+00 0.215E+00 0.100E+00   0.453E-04 0.478E-04 0.228E-04
   -.104E+01 -.501E+01 0.342E+01   0.534E+00 0.483E+01 -.327E+01   0.545E+00 0.242E+00 -.136E+00   0.348E-04 -.259E-04 -.521E-04
   -.105E+01 -.500E+01 0.339E+01   0.538E+00 0.482E+01 -.325E+01   0.542E+00 0.245E+00 -.130E+00   0.334E-04 0.267E-04 0.239E-04
   0.103E+01 0.499E+01 -.342E+01   -.521E+00 -.481E+01 0.327E+01   -.540E+00 -.244E+00 0.136E+00   -.664E-04 -.565E-04 0.183E-05
   0.100E+01 0.502E+01 -.346E+01   -.502E+00 -.484E+01 0.331E+01   -.530E+00 -.241E+00 0.140E+00   -.571E-04 0.652E-04 0.978E-05
   -.287E+01 -.904E+00 0.458E+01   0.292E+01 0.921E+00 -.408E+01   -.492E-01 0.377E-01 -.511E+00   -.362E-04 -.452E-05 0.598E-04
   -.279E+01 -.952E+00 0.452E+01   0.285E+01 0.965E+00 -.403E+01   -.618E-01 0.442E-01 -.499E+00   -.317E-04 0.182E-04 -.153E-05
   0.284E+01 0.940E+00 -.457E+01   -.290E+01 -.956E+00 0.407E+01   0.537E-01 -.424E-01 0.511E+00   0.605E-04 0.143E-04 0.210E-06
   0.285E+01 0.940E+00 -.457E+01   -.290E+01 -.954E+00 0.408E+01   0.517E-01 -.433E-01 0.513E+00   0.487E-04 -.471E-05 -.214E-04
   0.275E+02 -.988E+01 -.488E+01   -.300E+02 0.118E+02 0.505E+01   0.255E+01 -.197E+01 -.166E+00   0.411E-03 -.114E-03 -.749E-04
   0.277E+02 -.994E+01 -.486E+01   -.302E+02 0.118E+02 0.502E+01   0.254E+01 -.196E+01 -.143E+00   0.918E-03 -.587E-04 -.908E-05
   -.275E+02 0.991E+01 0.485E+01   0.300E+02 -.118E+02 -.503E+01   -.257E+01 0.198E+01 0.149E+00   -.450E-03 0.368E-03 0.250E-03
   -.276E+02 0.102E+02 0.476E+01   0.301E+02 -.121E+02 -.492E+01   -.255E+01 0.190E+01 0.158E+00   -.491E-03 0.368E-03 -.262E-03
   -.121E+02 -.933E+01 -.126E+02   0.132E+02 0.947E+01 0.138E+02   -.111E+01 -.215E+00 -.105E+01   0.150E-03 0.375E-03 0.508E-03
   -.123E+02 -.929E+01 -.126E+02   0.134E+02 0.945E+01 0.138E+02   -.110E+01 -.215E+00 -.103E+01   -.547E-03 0.176E-03 0.270E-03
   0.121E+02 0.958E+01 0.128E+02   -.132E+02 -.971E+01 -.139E+02   0.113E+01 0.149E+00 0.100E+01   -.265E-03 0.757E-03 0.269E-03
   0.122E+02 0.934E+01 0.126E+02   -.133E+02 -.948E+01 -.137E+02   0.109E+01 0.210E+00 0.105E+01   0.156E-03 -.447E-03 -.418E-03
   0.158E+02 0.632E+00 -.103E+02   -.157E+02 -.484E+00 0.976E+01   -.178E+00 -.159E+00 0.624E+00   0.103E-03 -.403E-03 0.365E-03
   0.159E+02 0.878E+00 -.103E+02   -.158E+02 -.710E+00 0.974E+01   -.184E+00 -.213E+00 0.609E+00   0.316E-03 0.336E-03 0.204E-03
   -.158E+02 -.710E+00 0.103E+02   0.157E+02 0.545E+00 -.979E+01   0.145E+00 0.194E+00 -.618E+00   0.364E-03 0.226E-03 -.230E-03
   -.159E+02 -.952E+00 0.104E+02   0.158E+02 0.785E+00 -.983E+01   0.183E+00 0.226E+00 -.622E+00   -.358E-03 -.511E-03 -.184E-03
   0.720E+02 0.478E+02 0.637E+02   -.732E+02 -.502E+02 -.648E+02   0.120E+01 0.250E+01 0.110E+01   0.368E-03 -.367E-03 -.353E-03
   0.720E+02 0.477E+02 0.637E+02   -.731E+02 -.501E+02 -.647E+02   0.121E+01 0.252E+01 0.111E+01   0.812E-03 -.411E-03 -.441E-03
   -.721E+02 -.479E+02 -.639E+02   0.733E+02 0.503E+02 0.649E+02   -.119E+01 -.249E+01 -.109E+01   -.102E-02 -.983E-04 -.386E-05
   -.721E+02 -.479E+02 -.638E+02   0.732E+02 0.503E+02 0.649E+02   -.119E+01 -.250E+01 -.108E+01   -.260E-03 0.106E-03 -.388E-03
   0.421E+02 0.539E+01 -.754E+02   -.428E+02 -.535E+01 0.786E+02   0.701E+00 -.846E-01 -.318E+01   0.936E-03 0.274E-03 -.183E-03
   0.421E+02 0.533E+01 -.752E+02   -.427E+02 -.529E+01 0.783E+02   0.711E+00 -.802E-01 -.321E+01   0.683E-03 0.383E-03 0.835E-03
   -.421E+02 -.537E+01 0.754E+02   0.428E+02 0.533E+01 -.786E+02   -.708E+00 0.889E-01 0.318E+01   -.247E-03 -.113E-03 0.630E-03
   -.421E+02 -.527E+01 0.754E+02   0.428E+02 0.524E+01 -.786E+02   -.699E+00 0.643E-01 0.317E+01   -.706E-03 0.222E-03 0.135E-03
   0.478E+02 -.978E+02 0.269E+02   -.486E+02 0.997E+02 -.284E+02   0.783E+00 -.190E+01 0.158E+01   0.574E-03 0.239E-03 -.379E-04
   0.478E+02 -.979E+02 0.269E+02   -.486E+02 0.998E+02 -.285E+02   0.789E+00 -.187E+01 0.158E+01   0.665E-03 -.761E-03 -.264E-03
   -.478E+02 0.977E+02 -.268E+02   0.486E+02 -.996E+02 0.284E+02   -.791E+00 0.191E+01 -.159E+01   -.610E-03 -.168E-03 -.587E-04
   -.478E+02 0.980E+02 -.269E+02   0.486E+02 -.999E+02 0.285E+02   -.789E+00 0.186E+01 -.157E+01   -.526E-03 0.988E-03 -.696E-04
   -.534E+01 0.598E+02 0.529E+02   0.538E+01 -.641E+02 -.565E+02   -.815E-01 0.428E+01 0.361E+01   -.752E-03 -.272E-03 -.430E-03
   -.520E+01 0.598E+02 0.530E+02   0.524E+01 -.641E+02 -.565E+02   -.884E-01 0.427E+01 0.360E+01   -.460E-03 0.700E-04 0.316E-04
   0.509E+01 -.598E+02 -.530E+02   -.512E+01 0.641E+02 0.565E+02   0.844E-01 -.427E+01 -.360E+01   -.164E-03 0.487E-03 0.287E-03
   0.518E+01 -.598E+02 -.530E+02   -.523E+01 0.641E+02 0.566E+02   0.881E-01 -.427E+01 -.360E+01   0.426E-03 -.291E-03 -.517E-03
   -.917E+02 0.456E+02 0.322E+02   0.938E+02 -.472E+02 -.336E+02   -.210E+01 0.163E+01 0.138E+01   0.384E-03 -.268E-03 0.289E-04
   -.918E+02 0.457E+02 0.321E+02   0.939E+02 -.473E+02 -.335E+02   -.209E+01 0.163E+01 0.137E+01   -.325E-03 -.346E-03 -.173E-03
   0.920E+02 -.458E+02 -.323E+02   -.941E+02 0.474E+02 0.337E+02   0.206E+01 -.160E+01 -.136E+01   0.556E-03 0.346E-03 -.259E-03
   0.917E+02 -.456E+02 -.321E+02   -.939E+02 0.472E+02 0.335E+02   0.210E+01 -.163E+01 -.138E+01   0.261E-03 0.290E-03 0.175E-03
   0.501E+01 0.566E+01 -.102E+03   -.473E+01 -.599E+01 0.105E+03   -.247E+00 0.357E+00 -.327E+01   0.111E-03 -.258E-03 0.432E-03
   0.486E+01 0.557E+01 -.102E+03   -.458E+01 -.590E+01 0.105E+03   -.244E+00 0.340E+00 -.328E+01   -.111E-02 -.258E-04 0.125E-03
   -.502E+01 -.542E+01 0.102E+03   0.474E+01 0.574E+01 -.105E+03   0.245E+00 -.343E+00 0.330E+01   -.258E-03 0.415E-03 -.332E-03
   -.493E+01 -.562E+01 0.102E+03   0.465E+01 0.595E+01 -.105E+03   0.245E+00 -.335E+00 0.326E+01   0.445E-03 -.400E-03 0.207E-03
   -.775E+01 -.917E+02 0.987E+01   0.708E+01 0.946E+02 -.105E+02   0.683E+00 -.282E+01 0.627E+00   -.181E-04 -.345E-03 0.226E-03
   -.762E+01 -.916E+02 0.991E+01   0.696E+01 0.945E+02 -.106E+02   0.679E+00 -.283E+01 0.640E+00   0.908E-05 0.972E-03 0.417E-03
   0.771E+01 0.916E+02 -.989E+01   -.705E+01 -.945E+02 0.105E+02   -.685E+00 0.282E+01 -.635E+00   -.423E-03 -.497E-03 -.552E-04
   0.767E+01 0.915E+02 -.976E+01   -.700E+01 -.943E+02 0.104E+02   -.682E+00 0.285E+01 -.644E+00   -.488E-03 0.154E-03 0.345E-03
   0.212E+02 0.718E+00 -.929E+02   -.218E+02 -.102E+01 0.960E+02   0.658E+00 0.310E+00 -.311E+01   -.273E-03 -.398E-03 -.249E-03
   0.212E+02 0.777E+00 -.928E+02   -.218E+02 -.108E+01 0.959E+02   0.660E+00 0.312E+00 -.313E+01   0.968E-04 0.290E-03 0.245E-03
   -.211E+02 -.742E+00 0.930E+02   0.217E+02 0.105E+01 -.961E+02   -.639E+00 -.319E+00 0.311E+01   0.324E-04 0.420E-03 0.811E-03
   -.212E+02 -.907E+00 0.929E+02   0.218E+02 0.122E+01 -.959E+02   -.659E+00 -.315E+00 0.313E+01   -.831E-04 -.330E-03 0.168E-03
   0.795E+01 -.934E+02 0.515E+01   -.734E+01 0.962E+02 -.560E+01   -.657E+00 -.279E+01 0.460E+00   0.617E-03 0.410E-03 0.116E-03
   0.791E+01 -.933E+02 0.512E+01   -.729E+01 0.961E+02 -.558E+01   -.659E+00 -.281E+01 0.474E+00   0.318E-03 -.190E-03 -.361E-03
   -.792E+01 0.936E+02 -.522E+01   0.731E+01 -.964E+02 0.567E+01   0.656E+00 0.277E+01 -.457E+00   -.392E-03 -.588E-05 -.361E-03
   -.779E+01 0.935E+02 -.513E+01   0.718E+01 -.963E+02 0.558E+01   0.661E+00 0.279E+01 -.471E+00   0.280E-03 0.653E-03 0.167E-03
   -.802E+02 0.574E+02 0.435E+02   0.817E+02 -.585E+02 -.446E+02   -.146E+01 0.103E+01 0.104E+01   0.116E-03 -.154E-03 0.367E-03
   -.800E+02 0.574E+02 0.433E+02   0.815E+02 -.585E+02 -.444E+02   -.147E+01 0.105E+01 0.105E+01   0.867E-03 -.111E-03 -.673E-03
   0.801E+02 -.573E+02 -.433E+02   -.816E+02 0.584E+02 0.444E+02   0.148E+01 -.104E+01 -.105E+01   -.305E-03 -.219E-03 -.329E-03
   0.801E+02 -.575E+02 -.433E+02   -.815E+02 0.586E+02 0.444E+02   0.146E+01 -.105E+01 -.105E+01   -.536E-03 -.329E-03 0.874E-04
   0.913E+02 0.191E+02 0.436E+02   -.933E+02 -.190E+02 -.456E+02   0.195E+01 -.677E-01 0.203E+01   0.871E-03 -.132E-04 0.411E-03
   0.910E+02 0.190E+02 0.435E+02   -.930E+02 -.190E+02 -.455E+02   0.198E+01 -.539E-01 0.204E+01   -.291E-04 -.410E-04 0.275E-06
   -.913E+02 -.191E+02 -.437E+02   0.933E+02 0.191E+02 0.457E+02   -.193E+01 0.683E-01 -.202E+01   -.319E-03 -.667E-04 -.395E-03
   -.911E+02 -.191E+02 -.435E+02   0.931E+02 0.191E+02 0.455E+02   -.196E+01 0.542E-01 -.204E+01   -.577E-03 -.506E-04 0.200E-03
 -----------------------------------------------------------------------------------------------
   0.959E-02 0.213E-01 -.246E-01   -.142E-13 0.110E-12 0.242E-12   -.101E-01 -.214E-01 0.245E-01   -.110E-03 0.122E-02 0.114E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92855      5.45680      8.32226        -0.020971     -0.009052      0.025592
      6.15102     11.36467      6.91209        -0.025788     -0.006885      0.024988
      7.97607      0.39833     -2.16667         0.026223      0.005825     -0.025501
      9.19834      6.30760     -3.57820         0.020835      0.006677     -0.022796
      5.09059      2.80394     -1.22272         0.003252      0.007115      0.031743
      6.31210      8.71704     -2.63429         0.003396      0.000403      0.032376
      7.81732      3.04722      7.37782        -0.003652     -0.009490     -0.030411
      9.03498      8.95544      5.96728        -0.000730     -0.001179     -0.029421
     10.28823      2.83625     -1.12307        -0.002394     -0.000534      0.052220
     11.50911      8.74288     -2.53377         0.001102      0.006715      0.052946
      2.61619      3.01376      7.27920         0.003227      0.005842     -0.048729
      3.83904      8.92616      5.86679        -0.002433     -0.000286     -0.051718
      0.51957      0.94778      9.13106        -0.008394      0.024621      0.055915
      1.74025      6.85891      7.72095        -0.007856      0.021356      0.052043
     12.38952      4.90115     -2.97725        -0.001032     -0.012662     -0.051826
     13.60714     10.81563     -4.38616         0.008651     -0.027842     -0.053520
      8.37864      1.72321      4.74697         0.019011     -0.032754      0.038688
      9.59885      7.63202      3.34153         0.026978     -0.033999      0.026235
      4.52553      4.12575      1.40509        -0.019414      0.036326     -0.031288
      5.75067     10.03473     -0.00486        -0.027587      0.031804     -0.029306
      4.36183      1.65571      4.26806         0.035836      0.067637      0.016535
      5.58349      7.56841      2.85629         0.032010      0.065416      0.015099
      8.54245      4.19298      1.88769        -0.030406     -0.065356     -0.015651
      9.76162     10.10693      0.47511        -0.027524     -0.067208     -0.010689
     10.96766      4.16167      5.70101         0.001662      0.054796     -0.017905
     12.19219     10.07133      4.28872        -0.004078      0.057899     -0.009658
      1.93638      1.69238      0.45399        -0.000665     -0.058672      0.015869
      3.15668      7.60278     -0.95829        -0.000470     -0.057785      0.018275
      3.61759      5.60568      4.48093         0.032189     -0.082286      0.006208
      4.83756     11.51618      3.06965         0.017598     -0.079600      0.020069
      9.28909      0.24560      1.67573        -0.028675      0.079085     -0.024649
     10.50992      6.15655      0.26391        -0.031946      0.051623     -0.009150
      7.28441      5.64798      5.11261        -0.017148     -0.076712      0.111295
      8.50433     11.55703      3.70046        -0.003815     -0.060563      0.131291
      5.62163      0.20600      1.04491         0.026529      0.022574     -0.149474
      6.84287      6.11403     -0.36725         0.007984      0.067313     -0.114988
      2.73441      4.08929     10.08752        -0.074507     -0.011675      0.067799
      3.95518     10.00040      8.67620        -0.083775     -0.045004      0.079267
     10.17345      1.76162     -3.93098         0.036773      0.029309     -0.079248
     11.39213      7.67113     -5.34265         0.082214      0.058801     -0.076933
      2.76621      4.26621      3.19936         0.038233      0.069503      0.020657
      3.98732     10.17524      1.78789         0.041262      0.087449      0.028127
     10.13857      1.58545      2.95709        -0.030231     -0.069550     -0.014426
     11.36066      7.49587      1.54437        -0.034688     -0.070275     -0.008805
      3.18494      5.32487      6.43671         0.019988     -0.048829     -0.010208
      4.40405     11.23554      5.02684         0.028102     -0.045533     -0.033445
      9.72309      0.52680     -0.27993        -0.026356      0.051399      0.012021
     10.94252      6.43853     -1.69177        -0.015830      0.033030      0.006245
      2.21556      1.60835      5.32074        -0.013431      0.008975     -0.017069
      3.43609      7.51712      3.90788        -0.010883      0.029923     -0.013601
     10.69033      4.24284      0.83576         0.009295      0.001123      0.008193
     11.91100     10.15475     -0.57570         0.008367     -0.033050      0.021212
      5.61283      4.80752      4.02915        -0.037608     -0.014227      0.059508
      6.83271     10.71864      2.61870        -0.044191     -0.026426      0.047670
      7.29308      1.04379      2.12622         0.048337      0.025354     -0.048825
      8.51422      6.95324      0.71444         0.042779      0.025337     -0.044456
      8.73716      4.45780      4.29884         0.030578      0.030034     -0.013906
      9.95679     10.36627      2.88788         0.027426      0.026511     -0.016956
      4.17028      1.39483      1.85613        -0.055993     -0.006381      0.028466
      5.39069      7.30500      0.44597        -0.031893     -0.026784      0.011715
      7.12920      5.38185      7.11529         0.034400      0.023386     -0.083937
      8.34817     11.29312      5.70381         0.040447      0.013575     -0.087926
      5.77722      0.46835     -0.95944        -0.036793     -0.018525      0.099597
      6.99850      6.37824     -2.36956        -0.036990     -0.013255      0.071601
      6.17894      1.70080      5.96665         0.015290      0.036736     -0.020286
      7.39884      7.61246      4.55532         0.014179      0.032686     -0.012748
      6.72681      4.14982      0.18988        -0.017700     -0.038541      0.016939
      7.94748     10.06049     -1.22076        -0.013573     -0.015100      0.008780
      2.85858      3.81089     -0.53286         0.043667      0.005320     -0.048687
      4.08005      9.72108     -1.94329         0.046321      0.008939     -0.067499
     10.04605      2.04154      6.68944        -0.037142     -0.006028      0.049776
     11.26754      7.95099      5.27715        -0.043876     -0.004884      0.061569
      1.75626      0.19679     11.16083        -0.043583      0.029560      0.010888
      2.97677      6.10761      9.74791        -0.045258      0.016300      0.021857
     11.15017      5.65509     -5.00470         0.043339     -0.047744     -0.010313
     12.37148     11.56517     -6.41443         0.045629     -0.030150     -0.019885
      4.29866      3.12287      9.15078        -0.010471     -0.082584     -0.022544
      5.51935      9.03229      7.73821        -0.022342     -0.074355     -0.012952
      8.60699      2.72814     -2.99433         0.026658      0.077913      0.016727
      9.82788      8.63892     -4.40501         0.015663      0.076481      0.013655
      0.99333      3.47379      9.16463        -0.030916     -0.017191      0.019544
      2.21259      9.38368      7.75351        -0.005596     -0.008989      0.022476
     11.91304      2.37821     -3.00875         0.043746      0.019097     -0.011078
     13.13340      8.28873     -4.41901         0.018839      0.009345     -0.028192
 -----------------------------------------------------------------------------------
    total drift:                               -0.000590      0.001168      0.001071


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -369.40414946 eV

  energy  without entropy=     -369.40414946  energy(sigma->0) =     -369.40414946
 
 d Force = 0.1111593E-02[ 0.962E-03, 0.126E-02]  d Energy = 0.1099920E-02 0.117E-04
 d Force = 0.3558512E-01[ 0.346E-01, 0.366E-01]  d Ewald  = 0.3558521E-01-0.896E-07


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


    POTLOK:  cpu time    0.0720: real time    0.0721


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


 stress matrix after NEB project (eV)
      0.16914     -1.11721     -0.18767
     -1.11721      0.52293      0.99802
     -0.18767      0.99802     -0.75415
  FORCES: max atom, RMS     0.153479    0.070831
  FORCE total and by dimension    0.649178    0.149474
  Stress total and by dimension    2.330158    1.117207

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -369.404149  see above
  kinetic energy EKIN   =         0.012327
  kin. lattice  EKIN_LAT=         0.000000  (temperature    1.15 K)
  nose potential ES     =        -0.002075
  nose kinetic   EPS    =         0.001734
  ---------------------------------------------------
  total energy   ETOTAL =      -369.392164 eV

  maximum distance moved by ions :      0.26E-03


 mean value of Nose-termostat <S>:     0.998 mean value of <T> :     1.149
 mean temperature <T/S>/<1/S>  :     1.149

    WAVPRE:  cpu time    0.0840: real time    0.0847
 FEWALD executed in parallel
    FEWALD:  cpu time    0.0030: real time    0.0024
    GENKIN:  cpu time    0.0000: real time    0.0009

 real space projection operators:
  total allocation   :      15096.17 KBytes
  max/ min on nodes  :       3774.66       3773.73

    ORTHCH:  cpu time    0.0880: real time    0.0887
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.002
     LOOP+:  cpu time    4.5343: real time    4.6177


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


    POTLOK:  cpu time    0.0640: real time    0.0647
    SETDIJ:  cpu time    0.0060: real time    0.0055
     EDDAV:  cpu time    0.7059: real time    0.7069
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0450: real time    0.0458
    MIXING:  cpu time    0.0030: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    0.8269: real time    0.8288

 eigenvalue-minimisations  :   348
 total energy-change (2. order) :-0.1648782E-02  (-0.1179690E-04)
 number of electron     352.0000000 magnetization 
 augmentation part      -42.0447349 magnetization 

 Broyden mixing:
  rms(total) = 0.81073E-03    rms(broyden)= 0.81069E-03
  rms(prec ) = 0.11121E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11226.25553304
  -Hartree energ DENC   =     -3496.82370120
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.25608957
  PAW double counting   =      5791.00443352    -5405.99924475
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1248.85291604
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.40579893 eV

  energy without entropy =     -369.40579893  energy(sigma->0) =     -369.40579893


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




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


    POTLOK:  cpu time    0.0630: real time    0.0636
    SETDIJ:  cpu time    0.0060: real time    0.0054
    EDDIAG:  cpu time    0.1400: real time    0.1396
  RMM-DIIS:  cpu time    0.3509: real time    0.3516
    ORTHCH:  cpu time    0.0130: real time    0.0132
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0460: real time    0.0458
    MIXING:  cpu time    0.0040: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time    0.6239: real time    0.6339

 eigenvalue-minimisations  :   268
 total energy-change (2. order) :-0.1016954E-04  (-0.1290867E-04)
 number of electron     352.0000000 magnetization 
 augmentation part      -42.0446817 magnetization 

 Broyden mixing:
  rms(total) = 0.46201E-03    rms(broyden)= 0.46197E-03
  rms(prec ) = 0.60227E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5680
  3.3011  2.4920  2.2407  2.2407  1.9990  1.5664  1.2485  1.2485  1.1586  1.1586
  1.0520  1.0520  1.0114  1.0114  0.7385

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11226.25553304
  -Hartree energ DENC   =     -3496.83867770
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.25583759
  PAW double counting   =      5790.96947914    -5405.96406136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1248.83792673
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.40580910 eV

  energy without entropy =     -369.40580910  energy(sigma->0) =     -369.40580910


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




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


    POTLOK:  cpu time    0.0650: real time    0.0654
    SETDIJ:  cpu time    0.0050: real time    0.0054
    EDDIAG:  cpu time    0.1400: real time    0.1395
  RMM-DIIS:  cpu time    0.3489: real time    0.3495
    ORTHCH:  cpu time    0.0130: real time    0.0125
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0470: real time    0.0467
    MIXING:  cpu time    0.0040: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time    0.6249: real time    0.6321

 eigenvalue-minimisations  :   263
 total energy-change (2. order) :-0.1611575E-05  (-0.2274072E-05)
 number of electron     352.0000000 magnetization 
 augmentation part      -42.0447157 magnetization 

 Broyden mixing:
  rms(total) = 0.31472E-03    rms(broyden)= 0.31471E-03
  rms(prec ) = 0.41223E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5795
  3.2978  2.4931  2.3176  2.3176  1.9975  1.5050  1.5050  1.5251  1.1888  1.1888
  1.0020  1.0020  1.0752  1.0283  0.9145  0.9145

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11226.25553304
  -Hartree energ DENC   =     -3496.83564302
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.25605769
  PAW double counting   =      5790.97588194    -5405.97056936
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1248.84107792
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.40581071 eV

  energy without entropy =     -369.40581071  energy(sigma->0) =     -369.40581071


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




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


    POTLOK:  cpu time    0.0630: real time    0.0640
    SETDIJ:  cpu time    0.0060: real time    0.0055
    EDDIAG:  cpu time    0.1380: real time    0.1389
  RMM-DIIS:  cpu time    0.2980: real time    0.2980
    ORTHCH:  cpu time    0.0130: real time    0.0124
       DOS:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.5199: real time    0.5289

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1462213E-06  (-0.5837383E-06)
 number of electron     352.0000000 magnetization 
 augmentation part      -42.0447157 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11226.25553304
  -Hartree energ DENC   =     -3496.84061889
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.25620133
  PAW double counting   =      5790.97902577    -5405.97376924
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1248.83618978
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.40581086 eV

  energy without entropy =     -369.40581086  energy(sigma->0) =     -369.40581086


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




 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 -27.4144       2 -27.4146       3 -27.4115       4 -27.4132       5 -27.3301
       6 -27.3325       7 -27.3241       8 -27.3299       9 -27.3394      10 -27.3362
      11 -27.3435      12 -27.3437      13 -27.4110      14 -27.4058      15 -27.4138
      16 -27.4048      17 -27.8957      18 -27.8936      19 -27.8922      20 -27.8896
      21 -27.6354      22 -27.6303      23 -27.6298      24 -27.6310      25 -27.4128
      26 -27.4114      27 -27.4177      28 -27.4085      29 -88.1356      30 -88.1411
      31 -88.1373      32 -88.1335      33 -88.3524      34 -88.3485      35 -88.3542
      36 -88.3464      37 -87.9734      38 -87.9759      39 -87.9719      40 -87.9712
      41 -88.6258      42 -88.6285      43 -88.6300      44 -88.6241      45 -88.5791
      46 -88.5809      47 -88.5776      48 -88.5763      49 -88.5128      50 -88.5076
      51 -88.5031      52 -88.5094      53 -89.7457      54 -89.7523      55 -89.7530
      56 -89.7436      57 -88.8716      58 -88.8688      59 -88.8801      60 -88.8665
      61 -88.7231      62 -88.7168      63 -88.7199      64 -88.7167      65 -88.8442
      66 -88.8522      67 -88.8448      68 -88.8467      69 -88.4299      70 -88.4252
      71 -88.4242      72 -88.4236      73 -88.3433      74 -88.3357      75 -88.3423
      76 -88.3365      77 -88.4243      78 -88.4272      79 -88.4180      80 -88.4210
      81 -88.4483      82 -88.4482      83 -88.4551      84 -88.4431
 
 
 
 E-fermi :   1.9899     XC(G=0):  -8.1274     alpha+bet : -8.9960


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.6256      2.00000
      2     -13.5790      2.00000
      3     -13.5754      2.00000
      4     -13.5591      2.00000
      5     -12.9657      2.00000
      6     -12.9643      2.00000
      7     -12.9335      2.00000
      8     -12.9297      2.00000
      9     -12.9286      2.00000
     10     -12.9117      2.00000
     11     -12.9060      2.00000
     12     -12.8699      2.00000
     13     -10.8446      2.00000
     14     -10.8377      2.00000
     15     -10.8318      2.00000
     16     -10.8038      2.00000
     17     -10.5210      2.00000
     18     -10.4821      2.00000
     19     -10.4432      2.00000
     20     -10.4368      2.00000
     21     -10.4266      2.00000
     22     -10.3953      2.00000
     23     -10.3079      2.00000
     24     -10.2830      2.00000
     25     -10.2607      2.00000
     26     -10.2369      2.00000
     27     -10.2226      2.00000
     28     -10.2209      2.00000
     29     -10.2139      2.00000
     30     -10.1760      2.00000
     31     -10.0708      2.00000
     32     -10.0665      2.00000
     33     -10.0241      2.00000
     34     -10.0139      2.00000
     35     -10.0110      2.00000
     36     -10.0060      2.00000
     37      -9.9680      2.00000
     38      -9.9594      2.00000
     39      -9.9520      2.00000
     40      -9.9374      2.00000
     41      -9.9281      2.00000
     42      -9.9238      2.00000
     43      -9.8648      2.00000
     44      -9.8381      2.00000
     45      -6.7628      2.00000
     46      -6.7472      2.00000
     47      -6.7340      2.00000
     48      -6.5501      2.00000
     49      -6.1680      2.00000
     50      -5.8000      2.00000
     51      -5.7053      2.00000
     52      -5.6920      2.00000
     53      -5.6908      2.00000
     54      -5.6760      2.00000
     55      -5.6048      2.00000
     56      -5.5204      2.00000
     57      -3.8885      2.00000
     58      -3.8375      2.00000
     59      -3.8218      2.00000
     60      -3.7024      2.00000
     61      -3.4372      2.00000
     62      -3.2637      2.00000
     63      -3.2408      2.00000
     64      -3.1915      2.00000
     65      -3.1873      2.00000
     66      -3.0859      2.00000
     67      -3.0567      2.00000
     68      -3.0040      2.00000
     69      -2.9743      2.00000
     70      -2.8774      2.00000
     71      -2.8608      2.00000
     72      -2.7730      2.00000
     73      -2.7664      2.00000
     74      -2.7596      2.00000
     75      -2.6746      2.00000
     76      -2.6731      2.00000
     77      -2.6552      2.00000
     78      -2.5824      2.00000
     79      -2.5536      2.00000
     80      -2.5154      2.00000
     81      -2.4674      2.00000
     82      -2.4296      2.00000
     83      -2.4131      2.00000
     84      -2.3756      2.00000
     85      -2.3602      2.00000
     86      -2.3005      2.00000
     87      -2.2641      2.00000
     88      -2.2121      2.00000
     89      -2.2091      2.00000
     90      -2.0782      2.00000
     91      -2.0318      2.00000
     92      -2.0270      2.00000
     93      -1.1127      2.00000
     94      -1.0423      2.00000
     95      -0.8557      2.00000
     96      -0.8262      2.00000
     97      -0.7568      2.00000
     98      -0.7249      2.00000
     99      -0.7131      2.00000
    100      -0.6491      2.00000
    101      -0.6466      2.00000
    102      -0.6429      2.00000
    103      -0.5844      2.00000
    104      -0.4752      2.00000
    105      -0.4617      2.00000
    106      -0.4337      2.00000
    107      -0.3960      2.00000
    108      -0.3521      2.00000
    109      -0.3110      2.00000
    110      -0.2980      2.00000
    111      -0.2823      2.00000
    112      -0.1638      2.00000
    113      -0.1597      2.00000
    114      -0.1555      2.00000
    115      -0.1140      2.00000
    116      -0.0648      2.00000
    117      -0.0625      2.00000
    118      -0.0342      2.00000
    119      -0.0242      2.00000
    120      -0.0145      2.00000
    121       0.0587      2.00000
    122       0.0609      2.00000
    123       0.1546      2.00000
    124       0.1975      2.00000
    125       0.1999      2.00000
    126       0.2033      2.00000
    127       0.2714      2.00000
    128       0.2880      2.00000
    129       0.2935      2.00000
    130       0.3203      2.00000
    131       0.3443      2.00000
    132       0.3911      2.00000
    133       0.3969      2.00000
    134       0.4239      2.00000
    135       0.4683      2.00000
    136       0.4970      2.00000
    137       0.5121      2.00000
    138       0.5358      2.00000
    139       0.5371      2.00000
    140       0.5829      2.00000
    141       0.5975      2.00000
    142       0.6126      2.00000
    143       0.6628      2.00000
    144       0.6738      2.00000
    145       0.7075      2.00000
    146       0.7437      2.00000
    147       0.7692      2.00000
    148       0.7887      2.00000
    149       0.8016      2.00000
    150       0.8340      2.00000
    151       0.8907      2.00000
    152       0.9042      2.00000
    153       0.9558      2.00000
    154       1.0025      2.00000
    155       1.0222      2.00000
    156       1.0344      2.00000
    157       1.0367      2.00000
    158       1.0847      2.00000
    159       1.0978      2.00000
    160       1.0991      2.00000
    161       1.1243      2.00000
    162       1.1915      2.00000
    163       1.2078      2.00000
    164       1.2313      2.00000
    165       1.2843      2.00000
    166       1.3081      2.00000
    167       1.3366      2.00000
    168       1.3490      2.00000
    169       1.3840      2.00000
    170       1.4049      2.00000
    171       1.4477      2.00000
    172       1.5466      2.00000
    173       1.5586      2.00000
    174       1.5739      2.00000
    175       1.6843      2.00000
    176       1.7105      2.00000
    177       4.2242      0.00000
    178       4.2491      0.00000
    179       4.3824      0.00000
    180       4.5760      0.00000
    181       4.6002      0.00000
    182       4.6129      0.00000
    183       4.6413      0.00000
    184       4.9092      0.00000
    185       4.9439      0.00000
    186       5.0134      0.00000
    187       5.0354      0.00000
    188       5.1887      0.00000
    189       5.2129      0.00000
    190       5.2154      0.00000
    191       5.3446      0.00000
    192       5.3541      0.00000
    193       5.3572      0.00000
    194       5.5976      0.00000
    195       5.6043      0.00000
    196       5.6319      0.00000
    197       5.6893      0.00000
    198       5.8047      0.00000
    199       5.8250      0.00000
    200       5.8422      0.00000
    201       5.9469      0.00000
    202       5.9497      0.00000
    203       5.9657      0.00000
    204       5.9914      0.00000
    205       6.0031      0.00000
    206       6.1291      0.00000
    207       6.1386      0.00000
    208       6.1988      0.00000
    209       6.2399      0.00000
    210       6.2672      0.00000
    211       6.4279      0.00000
    212       6.4370      0.00000
    213       6.4846      0.00000
    214       6.5238      0.00000
    215       6.5546      0.00000
    216       6.6349      0.00000
    217       6.6395      0.00000
    218       6.8050      0.00000
    219       6.8367      0.00000
    220       6.8654      0.00000
    221       6.9626      0.00000
    222       7.1058      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  1.166  -0.036   0.002  -0.000   0.002
 -0.036  -0.055  -0.000   0.000  -0.001
  0.002  -0.000  -0.398  -0.000  -0.000
 -0.000   0.000  -0.000  -0.398  -0.000
  0.002  -0.001  -0.000  -0.000  -0.398
 total augmentation occupancy for first ion, spin component:           1
  0.568  -0.061  -0.028  -0.001  -0.031
 -0.061   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   0.213
 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   0.202
 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   0.115   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        0.978   1.372   0.000   2.350
 30        0.979   1.371   0.000   2.349
 31        0.978   1.372   0.000   2.350
 32        0.978   1.371   0.000   2.350
 33        0.978   1.368   0.000   2.347
 34        0.978   1.369   0.000   2.347
 35        0.978   1.369   0.000   2.347
 36        0.978   1.369   0.000   2.347
 37        0.971   1.367   0.000   2.338
 38        0.971   1.366   0.000   2.337
 39        0.971   1.367   0.000   2.338
 40        0.971   1.367   0.000   2.338
 41        1.343   2.412   0.000   3.754
 42        1.343   2.410   0.000   3.753
 43        1.343   2.412   0.000   3.755
 44        1.343   2.411   0.000   3.754
 45        1.336   2.437   0.000   3.773
 46        1.336   2.436   0.000   3.773
 47        1.336   2.437   0.000   3.774
 48        1.336   2.437   0.000   3.774
 49        1.349   2.416   0.000   3.764
 50        1.348   2.416   0.000   3.765
 51        1.348   2.415   0.000   3.764
 52        1.348   2.416   0.000   3.765
 53        1.366   2.338   0.000   3.703
 54        1.365   2.339   0.000   3.704
 55        1.365   2.339   0.000   3.704
 56        1.365   2.339   0.000   3.704
 57        1.340   2.415   0.000   3.754
 58        1.340   2.414   0.000   3.754
 59        1.340   2.416   0.000   3.756
 60        1.340   2.415   0.000   3.755
 61        1.339   2.423   0.000   3.762
 62        1.339   2.423   0.000   3.761
 63        1.339   2.422   0.000   3.761
 64        1.339   2.423   0.000   3.762
 65        1.339   2.425   0.000   3.764
 66        1.339   2.426   0.000   3.764
 67        1.339   2.426   0.000   3.764
 68        1.339   2.425   0.000   3.764
 69        1.333   2.432   0.000   3.765
 70        1.333   2.431   0.000   3.764
 71        1.333   2.431   0.000   3.765
 72        1.333   2.431   0.000   3.764
 73        1.336   2.441   0.000   3.777
 74        1.336   2.440   0.000   3.777
 75        1.336   2.442   0.000   3.778
 76        1.336   2.440   0.000   3.777
 77        1.343   2.421   0.000   3.764
 78        1.343   2.420   0.000   3.763
 79        1.343   2.421   0.000   3.763
 80        1.343   2.421   0.000   3.763
 81        1.338   2.419   0.000   3.757
 82        1.338   2.418   0.000   3.756
 83        1.338   2.420   0.000   3.758
 84        1.338   2.418   0.000   3.756
------------------------------------------------
tot       72.861 126.422   0.000 199.283
 
    CHARGE:  cpu time    0.0450: real time    0.0444
    FORLOC:  cpu time    0.0350: real time    0.0348
    FORNL :  cpu time    0.2830: real time    0.2832
    STRESS:  cpu time    0.8399: real time    0.8405
    FORCOR:  cpu time    0.0970: real time    0.0967
    FORHAR:  cpu time    0.0470: real time    0.0480
    MIXING:  cpu time    0.0050: real time    0.0042
    OFIELD:  cpu time    0.0000: real time    0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   285.36422   285.36422   285.36422
  Ewald   -4110.72625 -3686.25989 -3429.34878    35.35176   -34.10967    32.81172
  Hartree  1059.40382  1210.18950  1227.24983    61.61010   -61.58643    35.59852
  E(xc)   -1200.69845 -1199.80803 -1199.25642    -0.11288     0.03998     0.32461
  Local   -3364.89706 -3904.84323 -4144.24645  -107.22603   111.03871   -69.07858
  n-local  3883.23903  3905.90455  3919.50395    -0.22613    -1.62794    -4.10011
  augment  -883.28164  -881.07177  -878.40993    -0.85002     1.32972    -0.13204
  Kinetic  4331.72517  4270.98230  4218.47528    10.38008   -14.10119     4.43393
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.12884     0.45766    -0.66831    -1.07312     0.98318    -0.14195
  in kB       0.11777     0.41836    -0.61091    -0.98096     0.89874    -0.12976
  external pressure =       -0.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.02 kB
  Total+kin.     0.124       0.429      -0.604      -0.982       0.898      -0.131

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

  length of vectors
    12.842161790 12.395780402 12.642232095     0.086860435  0.084766209  0.087346551


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.563E+01 -.466E+01 0.968E+00   0.520E+01 0.428E+01 -.950E+00   0.402E+00 0.369E+00 0.872E-02   -.737E-05 0.141E-04 0.536E-04
   -.556E+01 -.466E+01 0.957E+00   0.514E+01 0.427E+01 -.945E+00   0.385E+00 0.376E+00 0.137E-01   -.115E-05 0.203E-04 0.357E-04
   0.557E+01 0.469E+01 -.970E+00   -.516E+01 -.431E+01 0.952E+00   -.387E+00 -.382E+00 -.867E-02   0.994E-05 -.511E-06 -.307E-04
   0.563E+01 0.469E+01 -.990E+00   -.521E+01 -.431E+01 0.975E+00   -.399E+00 -.379E+00 -.725E-02   0.313E-04 -.207E-04 -.154E-04
   -.475E+01 0.138E+01 0.832E+00   0.453E+01 -.151E+01 -.108E+01   0.217E+00 0.137E+00 0.277E+00   -.393E-04 0.268E-04 -.566E-05
   -.477E+01 0.144E+01 0.844E+00   0.455E+01 -.156E+01 -.109E+01   0.223E+00 0.122E+00 0.271E+00   -.311E-04 -.338E-04 -.188E-04
   0.478E+01 -.138E+01 -.816E+00   -.456E+01 0.150E+01 0.106E+01   -.227E+00 -.135E+00 -.273E+00   0.580E-04 0.355E-04 0.551E-04
   0.472E+01 -.144E+01 -.850E+00   -.451E+01 0.156E+01 0.109E+01   -.217E+00 -.126E+00 -.269E+00   0.366E-04 -.181E-04 0.353E-04
   -.382E+01 -.352E+01 -.444E+01   0.378E+01 0.338E+01 0.451E+01   0.347E-01 0.144E+00 -.157E-01   0.285E-04 0.171E-04 -.485E-04
   -.384E+01 -.361E+01 -.449E+01   0.381E+01 0.345E+01 0.455E+01   0.361E-01 0.164E+00 -.408E-02   0.211E-04 -.695E-04 -.562E-04
   0.380E+01 0.346E+01 0.444E+01   -.377E+01 -.332E+01 -.451E+01   -.264E-01 -.136E+00 0.157E-01   -.327E-04 0.414E-04 0.651E-04
   0.385E+01 0.353E+01 0.445E+01   -.382E+01 -.338E+01 -.451E+01   -.399E-01 -.151E+00 0.118E-01   -.177E-04 0.282E-05 0.594E-04
   0.540E+01 -.168E+00 -.508E+00   -.501E+01 0.248E+00 0.455E+00   -.396E+00 -.544E-01 0.108E+00   0.173E-06 0.247E-04 0.584E-04
   0.538E+01 -.129E+00 -.452E+00   -.500E+01 0.212E+00 0.408E+00   -.394E+00 -.619E-01 0.947E-01   -.152E-04 0.192E-05 0.549E-04
   -.528E+01 0.531E-01 0.479E+00   0.490E+01 -.139E+00 -.427E+00   0.373E+00 0.768E-01 -.102E+00   -.483E-05 0.117E-05 -.540E-04
   -.540E+01 0.184E+00 0.479E+00   0.501E+01 -.266E+00 -.432E+00   0.398E+00 0.506E-01 -.998E-01   -.419E-05 -.206E-04 -.586E-04
   -.238E+01 0.272E+01 -.154E+01   0.256E+01 -.254E+01 0.166E+01   -.166E+00 -.210E+00 -.740E-01   0.774E-04 0.592E-05 0.962E-05
   -.247E+01 0.274E+01 -.133E+01   0.264E+01 -.256E+01 0.147E+01   -.148E+00 -.217E+00 -.108E+00   0.750E-04 -.889E-05 0.360E-04
   0.239E+01 -.278E+01 0.141E+01   -.257E+01 0.260E+01 -.154E+01   0.162E+00 0.215E+00 0.924E-01   -.550E-04 0.629E-05 -.591E-04
   0.246E+01 -.276E+01 0.140E+01   -.263E+01 0.257E+01 -.153E+01   0.142E+00 0.215E+00 0.101E+00   -.693E-04 -.234E-04 -.356E-04
   -.105E+01 -.500E+01 0.343E+01   0.536E+00 0.483E+01 -.327E+01   0.546E+00 0.242E+00 -.139E+00   -.274E-04 0.170E-04 -.503E-04
   -.105E+01 -.499E+01 0.338E+01   0.543E+00 0.481E+01 -.324E+01   0.542E+00 0.246E+00 -.130E+00   -.313E-04 -.198E-04 -.471E-04
   0.103E+01 0.498E+01 -.342E+01   -.517E+00 -.480E+01 0.327E+01   -.539E+00 -.245E+00 0.139E+00   0.225E-04 -.836E-07 -.149E-04
   0.988E+00 0.502E+01 -.348E+01   -.488E+00 -.485E+01 0.333E+01   -.525E+00 -.241E+00 0.145E+00   0.371E-04 -.206E-04 0.218E-04
   -.288E+01 -.877E+00 0.458E+01   0.293E+01 0.896E+00 -.409E+01   -.472E-01 0.328E-01 -.511E+00   0.638E-04 0.117E-04 0.548E-04
   -.277E+01 -.948E+00 0.450E+01   0.283E+01 0.962E+00 -.401E+01   -.659E-01 0.426E-01 -.493E+00   0.479E-04 -.402E-04 0.336E-04
   0.284E+01 0.930E+00 -.457E+01   -.290E+01 -.949E+00 0.408E+01   0.539E-01 -.398E-01 0.511E+00   -.467E-04 0.486E-04 -.336E-04
   0.285E+01 0.930E+00 -.457E+01   -.290E+01 -.946E+00 0.408E+01   0.509E-01 -.413E-01 0.514E+00   -.489E-04 -.946E-05 -.155E-04
   0.275E+02 -.988E+01 -.492E+01   -.300E+02 0.118E+02 0.509E+01   0.255E+01 -.197E+01 -.172E+00   -.450E-03 0.188E-03 -.240E-03
   0.278E+02 -.998E+01 -.488E+01   -.303E+02 0.118E+02 0.504E+01   0.253E+01 -.195E+01 -.139E+00   -.128E-03 0.118E-03 -.174E-03
   -.274E+02 0.992E+01 0.488E+01   0.300E+02 -.118E+02 -.506E+01   -.258E+01 0.198E+01 0.147E+00   0.463E-03 -.103E-03 0.239E-03
   -.276E+02 0.104E+02 0.474E+01   0.301E+02 -.122E+02 -.491E+01   -.255E+01 0.187E+01 0.160E+00   0.396E-03 -.516E-04 -.153E-03
   -.121E+02 -.931E+01 -.125E+02   0.131E+02 0.944E+01 0.137E+02   -.110E+01 -.220E+00 -.107E+01   0.438E-03 0.321E-03 0.204E-03
   -.123E+02 -.925E+01 -.126E+02   0.134E+02 0.941E+01 0.137E+02   -.110E+01 -.221E+00 -.104E+01   0.169E-03 0.343E-04 0.111E-03
   0.120E+02 0.967E+01 0.128E+02   -.131E+02 -.979E+01 -.139E+02   0.114E+01 0.124E+00 0.998E+00   -.441E-03 0.302E-03 0.119E-03
   0.123E+02 0.932E+01 0.125E+02   -.133E+02 -.946E+01 -.136E+02   0.109E+01 0.213E+00 0.108E+01   -.259E-03 -.383E-03 -.153E-03
   0.157E+02 0.567E+00 -.102E+02   -.156E+02 -.429E+00 0.969E+01   -.165E+00 -.142E+00 0.604E+00   -.252E-03 -.525E-04 0.235E-03
   0.158E+02 0.928E+00 -.102E+02   -.157E+02 -.758E+00 0.965E+01   -.174E+00 -.221E+00 0.582E+00   -.163E-03 0.233E-03 0.132E-03
   -.157E+02 -.679E+00 0.102E+02   0.156E+02 0.515E+00 -.972E+01   0.116E+00 0.194E+00 -.595E+00   0.545E-03 0.980E-05 -.397E-04
   -.158E+02 -.104E+01 0.103E+02   0.158E+02 0.869E+00 -.979E+01   0.172E+00 0.240E+00 -.601E+00   0.157E-03 -.489E-03 -.148E-04
   0.721E+02 0.478E+02 0.637E+02   -.733E+02 -.503E+02 -.648E+02   0.120E+01 0.249E+01 0.110E+01   -.551E-03 0.138E-03 -.781E-03
   0.720E+02 0.477E+02 0.637E+02   -.732E+02 -.501E+02 -.647E+02   0.120E+01 0.252E+01 0.111E+01   -.262E-03 -.398E-03 -.939E-03
   -.722E+02 -.479E+02 -.640E+02   0.734E+02 0.503E+02 0.650E+02   -.118E+01 -.248E+01 -.109E+01   0.109E-03 -.110E-03 0.468E-03
   -.721E+02 -.479E+02 -.639E+02   0.733E+02 0.504E+02 0.650E+02   -.119E+01 -.249E+01 -.107E+01   0.388E-03 -.185E-03 0.203E-03
   0.421E+02 0.539E+01 -.755E+02   -.428E+02 -.536E+01 0.786E+02   0.696E+00 -.861E-01 -.317E+01   -.195E-03 0.277E-03 0.605E-03
   0.421E+02 0.530E+01 -.751E+02   -.427E+02 -.526E+01 0.783E+02   0.711E+00 -.794E-01 -.322E+01   -.308E-03 0.388E-03 0.113E-02
   -.421E+02 -.536E+01 0.755E+02   0.428E+02 0.532E+01 -.787E+02   -.707E+00 0.924E-01 0.318E+01   0.547E-03 -.189E-03 -.406E-03
   -.421E+02 -.522E+01 0.755E+02   0.428E+02 0.519E+01 -.786E+02   -.693E+00 0.554E-01 0.317E+01   0.271E-03 -.150E-03 -.535E-03
   0.478E+02 -.977E+02 0.268E+02   -.486E+02 0.996E+02 -.284E+02   0.784E+00 -.191E+01 0.158E+01   -.339E-03 0.396E-03 -.151E-03
   0.478E+02 -.980E+02 0.269E+02   -.486E+02 0.998E+02 -.285E+02   0.793E+00 -.186E+01 0.159E+01   -.376E-03 -.474E-03 -.319E-03
   -.478E+02 0.976E+02 -.268E+02   0.486E+02 -.995E+02 0.284E+02   -.794E+00 0.193E+01 -.160E+01   0.301E-03 -.126E-04 -.551E-04
   -.478E+02 0.981E+02 -.269E+02   0.486E+02 -.999E+02 0.285E+02   -.793E+00 0.185E+01 -.157E+01   0.326E-03 0.234E-03 0.126E-04
   -.549E+01 0.598E+02 0.529E+02   0.553E+01 -.641E+02 -.565E+02   -.747E-01 0.427E+01 0.362E+01   -.360E-03 -.737E-04 -.895E-03
   -.528E+01 0.598E+02 0.530E+02   0.532E+01 -.641E+02 -.565E+02   -.839E-01 0.427E+01 0.360E+01   -.549E-04 -.164E-03 -.434E-03
   0.511E+01 -.598E+02 -.530E+02   -.514E+01 0.641E+02 0.565E+02   0.784E-01 -.427E+01 -.360E+01   0.496E-04 0.403E-03 0.514E-03
   0.525E+01 -.598E+02 -.531E+02   -.530E+01 0.641E+02 0.566E+02   0.839E-01 -.427E+01 -.360E+01   0.113E-03 -.223E-03 0.121E-03
   -.916E+02 0.456E+02 0.322E+02   0.937E+02 -.472E+02 -.336E+02   -.210E+01 0.164E+01 0.138E+01   0.888E-03 -.124E-03 -.475E-05
   -.917E+02 0.456E+02 0.321E+02   0.938E+02 -.472E+02 -.335E+02   -.210E+01 0.164E+01 0.137E+01   0.542E-03 -.537E-03 0.770E-04
   0.921E+02 -.458E+02 -.324E+02   -.942E+02 0.474E+02 0.337E+02   0.205E+01 -.159E+01 -.135E+01   -.321E-03 0.486E-03 -.437E-03
   0.917E+02 -.456E+02 -.321E+02   -.938E+02 0.472E+02 0.335E+02   0.210E+01 -.163E+01 -.138E+01   -.532E-03 -.380E-04 -.430E-04
   0.502E+01 0.570E+01 -.102E+03   -.473E+01 -.604E+01 0.105E+03   -.250E+00 0.362E+00 -.326E+01   0.329E-03 -.108E-03 0.117E-02
   0.480E+01 0.557E+01 -.102E+03   -.452E+01 -.590E+01 0.105E+03   -.244E+00 0.337E+00 -.328E+01   -.257E-03 -.160E-03 0.107E-02
   -.504E+01 -.535E+01 0.102E+03   0.476E+01 0.567E+01 -.105E+03   0.245E+00 -.342E+00 0.330E+01   -.326E-03 0.361E-03 -.116E-02
   -.491E+01 -.565E+01 0.102E+03   0.462E+01 0.597E+01 -.105E+03   0.245E+00 -.329E+00 0.324E+01   0.210E-03 -.325E-03 -.600E-03
   -.779E+01 -.917E+02 0.989E+01   0.712E+01 0.946E+02 -.105E+02   0.681E+00 -.282E+01 0.624E+00   0.333E-03 -.525E-06 0.200E-03
   -.759E+01 -.915E+02 0.995E+01   0.693E+01 0.944E+02 -.106E+02   0.674E+00 -.283E+01 0.644E+00   0.242E-03 0.286E-03 0.216E-03
   0.773E+01 0.916E+02 -.993E+01   -.707E+01 -.944E+02 0.106E+02   -.685E+00 0.282E+01 -.636E+00   -.564E-03 -.306E-04 -.266E-03
   0.767E+01 0.914E+02 -.974E+01   -.700E+01 -.942E+02 0.104E+02   -.681E+00 0.287E+01 -.650E+00   -.493E-03 -.318E-03 0.621E-04
   0.212E+02 0.741E+00 -.931E+02   -.218E+02 -.104E+01 0.961E+02   0.659E+00 0.304E+00 -.309E+01   -.777E-03 -.399E-04 0.125E-03
   0.211E+02 0.830E+00 -.929E+02   -.218E+02 -.113E+01 0.959E+02   0.664E+00 0.309E+00 -.312E+01   -.609E-03 0.142E-03 0.432E-03
   -.210E+02 -.776E+00 0.932E+02   0.216E+02 0.109E+01 -.962E+02   -.632E+00 -.318E+00 0.309E+01   0.781E-03 0.223E-03 0.841E-04
   -.212E+02 -.102E+01 0.930E+02   0.218E+02 0.133E+01 -.960E+02   -.661E+00 -.313E+00 0.311E+01   0.663E-03 -.296E-03 -.148E-03
   0.795E+01 -.934E+02 0.519E+01   -.734E+01 0.962E+02 -.564E+01   -.654E+00 -.279E+01 0.460E+00   -.812E-04 0.399E-03 0.249E-03
   0.789E+01 -.933E+02 0.514E+01   -.727E+01 0.961E+02 -.560E+01   -.658E+00 -.282E+01 0.481E+00   -.261E-03 0.226E-03 0.329E-05
   -.790E+01 0.937E+02 -.529E+01   0.729E+01 -.965E+02 0.573E+01   0.654E+00 0.276E+01 -.456E+00   0.330E-03 0.643E-04 -.130E-03
   -.772E+01 0.935E+02 -.515E+01   0.710E+01 -.963E+02 0.560E+01   0.660E+00 0.279E+01 -.477E+00   0.547E-03 -.620E-04 0.284E-04
   -.802E+02 0.574E+02 0.435E+02   0.816E+02 -.585E+02 -.446E+02   -.146E+01 0.104E+01 0.104E+01   -.168E-03 0.211E-03 0.479E-03
   -.799E+02 0.573E+02 0.432E+02   0.813E+02 -.585E+02 -.443E+02   -.148E+01 0.106E+01 0.107E+01   0.122E-03 -.948E-04 -.152E-03
   0.800E+02 -.572E+02 -.433E+02   -.815E+02 0.583E+02 0.443E+02   0.149E+01 -.105E+01 -.105E+01   -.706E-05 0.161E-03 -.141E-03
   0.800E+02 -.575E+02 -.433E+02   -.815E+02 0.586E+02 0.443E+02   0.146E+01 -.106E+01 -.106E+01   0.101E-03 -.441E-03 -.649E-04
   0.913E+02 0.191E+02 0.437E+02   -.933E+02 -.191E+02 -.457E+02   0.194E+01 -.709E-01 0.204E+01   0.139E-03 0.185E-03 0.528E-03
   0.909E+02 0.190E+02 0.435E+02   -.929E+02 -.190E+02 -.455E+02   0.199E+01 -.500E-01 0.204E+01   -.350E-03 -.676E-04 0.200E-03
   -.914E+02 -.192E+02 -.438E+02   0.933E+02 0.192E+02 0.458E+02   -.192E+01 0.709E-01 -.202E+01   -.113E-04 0.943E-04 -.554E-03
   -.911E+02 -.192E+02 -.435E+02   0.931E+02 0.191E+02 0.455E+02   -.196E+01 0.512E-01 -.205E+01   -.811E-04 -.259E-03 -.103E-03
 -----------------------------------------------------------------------------------------------
   0.156E-01 0.335E-01 -.346E-01   0.000E+00 -.103E-12 -.291E-12   -.158E-01 -.334E-01 0.359E-01   0.603E-03 -.932E-04 -.421E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92834      5.45732      8.32197        -0.020433     -0.009953      0.026490
      6.15173     11.36395      6.91234        -0.027689     -0.006726      0.025628
      7.97555      0.39964     -2.16665         0.028251      0.005093     -0.026380
      9.19864      6.30837     -3.57830         0.020351      0.006407     -0.022424
      5.09109      2.80351     -1.22261         0.002562      0.008482      0.029782
      6.31306      8.71793     -2.63434         0.002820     -0.001501      0.030622
      7.81770      3.04750      7.37722        -0.003288     -0.011867     -0.027833
      9.03393      8.95471      5.96704         0.001066      0.000292     -0.026385
     10.28744      2.83597     -1.12251        -0.002492      0.000249      0.050694
     11.50851      8.74078     -2.53293         0.002557      0.011028      0.051768
      2.61612      3.01336      7.27867         0.003833      0.007578     -0.045607
      3.84007      8.92674      5.86566        -0.004513     -0.001469     -0.049996
      0.52007      0.94742      9.13120        -0.009678      0.026419      0.055860
      1.74081      6.85890      7.72162        -0.008954      0.021595      0.050041
     12.39044      4.90035     -2.97851        -0.004134     -0.008859     -0.049810
     13.60664     10.81677     -4.38627         0.010158     -0.031198     -0.052269
      8.37918      1.72207      4.74543         0.015792     -0.032515      0.042633
      9.59926      7.63010      3.34280         0.027522     -0.034357      0.024202
      4.52399      4.12567      1.40466        -0.016437      0.037693     -0.031647
      5.75137     10.03392     -0.00463        -0.028520      0.031120     -0.028671
      4.36136      1.65637      4.26841         0.036847      0.068007      0.016079
      5.58353      7.57022      2.85636         0.031240      0.064778      0.014079
      8.54203      4.19097      1.88717        -0.028890     -0.064657     -0.014778
      9.76052     10.10670      0.47396        -0.024547     -0.067406     -0.007465
     10.96612      4.16363      5.69996         0.002864      0.052495     -0.018396
     12.19258     10.07296      4.28720        -0.005715      0.056985     -0.006371
      1.93689      1.69170      0.45448        -0.001317     -0.058173      0.015516
      3.15705      7.60213     -0.95830        -0.001049     -0.056872      0.019023
      3.61786      5.60544      4.48111         0.035799     -0.078817      0.000648
      4.83750     11.51600      3.06984         0.014550     -0.074832      0.020809
      9.28910      0.24577      1.67579        -0.030691      0.074125     -0.026858
     10.51006      6.15696      0.26370        -0.035125      0.035254     -0.005337
      7.28446      5.64845      5.11317        -0.016430     -0.084660      0.096593
      8.50407     11.55686      3.70059         0.002966     -0.061403      0.125102
      5.62154      0.20673      1.04500         0.029410      0.007092     -0.151347
      6.84310      6.11366     -0.36756         0.003243      0.071197     -0.102049
      2.73425      4.08907     10.08809        -0.067893     -0.003818      0.047153
      3.95511     10.00050      8.67675        -0.080662     -0.051815      0.063479
     10.17440      1.76160     -3.93135         0.013225      0.029119     -0.063527
     11.39220      7.67073     -5.34324         0.078928      0.071251     -0.060509
      2.76627      4.26677      3.19906         0.036365      0.064108      0.020702
      3.98764     10.17514      1.78747         0.040353      0.090927      0.031624
     10.13784      1.58502      2.95757        -0.023989     -0.064576     -0.011619
     11.36070      7.49546      1.54413        -0.031074     -0.065972     -0.003525
      3.18574      5.32473      6.43668         0.017187     -0.049665     -0.007089
      4.40414     11.23555      5.02746         0.029391     -0.044867     -0.041030
      9.72321      0.52708     -0.27956        -0.026796      0.053459      0.009292
     10.94209      6.43946     -1.69172        -0.011406      0.026528      0.001514
      2.21537      1.60862      5.32105        -0.013908      0.000585     -0.016981
      3.43589      7.51662      3.90739        -0.010177      0.031760     -0.011329
     10.69039      4.24247      0.83562         0.008484      0.012996      0.004564
     11.91110     10.15510     -0.57593         0.006798     -0.036020      0.023098
      5.61269      4.80717      4.02885        -0.030927     -0.009631      0.064802
      6.83223     10.71865      2.61878        -0.040669     -0.027222      0.047358
      7.29311      1.04410      2.12616         0.046607      0.025374     -0.049252
      8.51453      6.95308      0.71412         0.038626      0.025812     -0.042405
      8.73778      4.45848      4.29860         0.024754      0.035094     -0.011936
      9.95694     10.36599      2.88778         0.020351      0.030371     -0.016716
      4.17027      1.39479      1.85583        -0.061518     -0.001310      0.033331
      5.39064      7.30484      0.44618        -0.026835     -0.030286      0.008760
      7.12966      5.38149      7.11523         0.032868      0.026052     -0.078783
      8.34784     11.29320      5.70362         0.041816      0.011615     -0.084308
      5.77690      0.46810     -0.95949        -0.036453     -0.018700      0.101103
      6.99854      6.37776     -2.36909        -0.036702     -0.010775      0.060811
      6.17918      1.70061      5.96677         0.014215      0.035643     -0.022772
      7.39875      7.61291      4.55541         0.012760      0.029830     -0.011879
      6.72636      4.14961      0.18997        -0.018045     -0.039150      0.017634
      7.94710     10.06047     -1.22038        -0.011676     -0.004903      0.006004
      2.85816      3.81130     -0.53331         0.043806      0.002054     -0.034678
      4.08006      9.72141     -1.94336         0.047974      0.007543     -0.062091
     10.04573      2.04163      6.69012        -0.034540     -0.003505      0.035902
     11.26768      7.95062      5.27733        -0.044461     -0.001799      0.053001
      1.75621      0.19683     11.16100        -0.042406      0.027810      0.010495
      2.97670      6.10787      9.74725        -0.044931      0.009367      0.026722
     11.15035      5.65524     -5.00486         0.041984     -0.054149     -0.009879
     12.37204     11.56520     -6.41385         0.045115     -0.028966     -0.023935
      4.29863      3.12263      9.15073        -0.013880     -0.080058     -0.018559
      5.51936      9.03159      7.73751        -0.030858     -0.068010     -0.004200
      8.60679      2.72816     -2.99412         0.037004      0.073423      0.010050
      9.82784      8.63915     -4.40452         0.020973      0.071268      0.005504
      0.99364      3.47396      9.16472        -0.035676     -0.019015      0.018913
      2.21228      9.38362      7.75366         0.001150     -0.006935      0.023163
     11.91286      2.37833     -3.00895         0.054616      0.021143     -0.006776
     13.13309      8.28892     -4.41873         0.018671      0.007441     -0.031900
 -----------------------------------------------------------------------------------
    total drift:                                0.000464      0.000050      0.001250


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -369.40581086 eV

  energy  without entropy=     -369.40581086  energy(sigma->0) =     -369.40581086
 
 d Force = 0.1663092E-02[ 0.150E-02, 0.182E-02]  d Energy = 0.1661405E-02 0.169E-05
 d Force = 0.1026585E-01[ 0.913E-02, 0.114E-01]  d Ewald  = 0.1026570E-01 0.148E-06


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


    POTLOK:  cpu time    0.0730: real time    0.0728


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


 stress matrix after NEB project (eV)
      0.12884     -1.07312     -0.14195
     -1.07312      0.45766      0.98318
     -0.14195      0.98318     -0.66831
  FORCES: max atom, RMS     0.154341    0.068323
  FORCE total and by dimension    0.626190    0.151347
  Stress total and by dimension    2.224737    1.073123

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -369.405811  see above
  kinetic energy EKIN   =         0.014018
  kin. lattice  EKIN_LAT=         0.000000  (temperature    1.31 K)
  nose potential ES     =        -0.006901
  nose kinetic   EPS    =         0.005474
  ---------------------------------------------------
  total energy   ETOTAL =      -369.393220 eV

  maximum distance moved by ions :      0.28E-03


 mean value of Nose-termostat <S>:     0.996 mean value of <T> :     1.307
 mean temperature <T/S>/<1/S>  :     1.307

    WAVPRE:  cpu time    0.0840: real time    0.0847
 FEWALD executed in parallel
    FEWALD:  cpu time    0.0030: real time    0.0024
    GENKIN:  cpu time    0.0000: real time    0.0009

 real space projection operators:
  total allocation   :      15094.77 KBytes
  max/ min on nodes  :       3773.93       3773.37

    ORTHCH:  cpu time    0.0960: real time    0.0960
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.004
     LOOP+:  cpu time    4.2554: real time    4.3070


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


    POTLOK:  cpu time    0.0630: real time    0.0644
    SETDIJ:  cpu time    0.0070: real time    0.0055
     EDDAV:  cpu time    0.6519: real time    0.6625
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0450: real time    0.0462
    MIXING:  cpu time    0.0030: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.7739: real time    0.7845

 eigenvalue-minimisations  :   312
 total energy-change (2. order) :-0.2103302E-02  (-0.3561799E-05)
 number of electron     351.9999999 magnetization 
 augmentation part      -42.0445349 magnetization 

 Broyden mixing:
  rms(total) = 0.28533E-03    rms(broyden)= 0.28530E-03
  rms(prec ) = 0.38649E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11226.23696751
  -Hartree energ DENC   =     -3496.86988153
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.25634342
  PAW double counting   =      5790.98836711    -5405.98341601
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1248.82743249
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.40791402 eV

  energy without entropy =     -369.40791402  energy(sigma->0) =     -369.40791402


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




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


    POTLOK:  cpu time    0.0610: real time    0.0634
    SETDIJ:  cpu time    0.0060: real time    0.0054
    EDDIAG:  cpu time    0.1510: real time    0.1504
  RMM-DIIS:  cpu time    0.3439: real time    0.3445
    ORTHCH:  cpu time    0.0130: real time    0.0125
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0470: real time    0.0467
    MIXING:  cpu time    0.0040: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    0.6289: real time    0.6377

 eigenvalue-minimisations  :   264
 total energy-change (2. order) :-0.9698599E-05  (-0.9896568E-05)
 number of electron     351.9999999 magnetization 
 augmentation part      -42.0446366 magnetization 

 Broyden mixing:
  rms(total) = 0.23779E-03    rms(broyden)= 0.23776E-03
  rms(prec ) = 0.32984E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5361
  3.2984  2.5685  2.5685  2.3986  1.7889  1.7498  1.7498  1.2086  1.2086  1.2624
  1.2624  1.0011  1.0011  1.0360  1.0790  1.0790  0.6950  0.6950

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11226.23696751
  -Hartree energ DENC   =     -3496.86642281
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.25650894
  PAW double counting   =      5790.99263670    -5405.98770329
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1248.83104874
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.40792371 eV

  energy without entropy =     -369.40792371  energy(sigma->0) =     -369.40792371


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




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


    POTLOK:  cpu time    0.0630: real time    0.0643
    SETDIJ:  cpu time    0.0060: real time    0.0054
    EDDIAG:  cpu time    0.1390: real time    0.1387
  RMM-DIIS:  cpu time    0.3429: real time    0.3445
    ORTHCH:  cpu time    0.0120: real time    0.0126
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0460: real time    0.0461
    MIXING:  cpu time    0.0040: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    0.6169: real time    0.6262

 eigenvalue-minimisations  :   257
 total energy-change (2. order) :-0.2284454E-05  (-0.2416218E-05)
 number of electron     351.9999999 magnetization 
 augmentation part      -42.0446424 magnetization 

 Broyden mixing:
  rms(total) = 0.19988E-03    rms(broyden)= 0.19986E-03
  rms(prec ) = 0.27162E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5317
  3.3096  2.5926  2.5926  2.3678  1.9111  1.7021  1.7021  0.9916  0.9916  1.2028
  1.2028  1.2736  1.2736  1.0172  1.0172  1.0364  1.0926  1.0926  0.7318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11226.23696751
  -Hartree energ DENC   =     -3496.86911165
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.25653011
  PAW double counting   =      5790.99211304    -5405.98717759
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1248.82838540
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.40792600 eV

  energy without entropy =     -369.40792600  energy(sigma->0) =     -369.40792600


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




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


    POTLOK:  cpu time    0.0620: real time    0.0638
    SETDIJ:  cpu time    0.0060: real time    0.0054
    EDDIAG:  cpu time    0.1390: real time    0.1394
  RMM-DIIS:  cpu time    0.2920: real time    0.2925
    ORTHCH:  cpu time    0.0120: real time    0.0125
       DOS:  cpu time    0.0010: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.5149: real time    0.5232

 eigenvalue-minimisations  :   146
 total energy-change (2. order) :-0.5361144E-06  (-0.6039782E-06)
 number of electron     351.9999999 magnetization 
 augmentation part      -42.0446424 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11226.23696751
  -Hartree energ DENC   =     -3496.87261747
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.25673500
  PAW double counting   =      5790.99948662    -5405.99467125
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1248.82496491
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.40792654 eV

  energy without entropy =     -369.40792654  energy(sigma->0) =     -369.40792654


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




 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 -27.4148       2 -27.4152       3 -27.4112       4 -27.4132       5 -27.3311
       6 -27.3343       7 -27.3231       8 -27.3308       9 -27.3371      10 -27.3327
      11 -27.3422      12 -27.3425      13 -27.4120      14 -27.4051      15 -27.4155
      16 -27.4040      17 -27.8969      18 -27.8943      19 -27.8923      20 -27.8892
      21 -27.6365      22 -27.6299      23 -27.6295      24 -27.6310      25 -27.4137
      26 -27.4120      27 -27.4199      28 -27.4082      29 -88.1351      30 -88.1420
      31 -88.1374      32 -88.1324      33 -88.3531      34 -88.3480      35 -88.3555
      36 -88.3455      37 -87.9730      38 -87.9761      39 -87.9710      40 -87.9701
      41 -88.6262      42 -88.6298      43 -88.6317      44 -88.6239      45 -88.5795
      46 -88.5821      47 -88.5777      48 -88.5759      49 -88.5128      50 -88.5061
      51 -88.5004      52 -88.5084      53 -89.7448      54 -89.7534      55 -89.7545
      56 -89.7420      57 -88.8713      58 -88.8675      59 -88.8823      60 -88.8647
      61 -88.7259      62 -88.7177      63 -88.7219      64 -88.7175      65 -88.8430
      66 -88.8537      67 -88.8440      68 -88.8466      69 -88.4331      70 -88.4270
      71 -88.4256      72 -88.4250      73 -88.3444      74 -88.3347      75 -88.3431
      76 -88.3356      77 -88.4221      78 -88.4261      79 -88.4140      80 -88.4179
      81 -88.4475      82 -88.4474      83 -88.4563      84 -88.4407
 
 
 
 E-fermi :   1.9723     XC(G=0):  -8.1274     alpha+bet : -8.9960


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.6259      2.00000
      2     -13.5797      2.00000
      3     -13.5752      2.00000
      4     -13.5590      2.00000
      5     -12.9655      2.00000
      6     -12.9641      2.00000
      7     -12.9343      2.00000
      8     -12.9293      2.00000
      9     -12.9278      2.00000
     10     -12.9125      2.00000
     11     -12.9053      2.00000
     12     -12.8700      2.00000
     13     -10.8447      2.00000
     14     -10.8389      2.00000
     15     -10.8314      2.00000
     16     -10.8037      2.00000
     17     -10.5207      2.00000
     18     -10.4818      2.00000
     19     -10.4445      2.00000
     20     -10.4357      2.00000
     21     -10.4252      2.00000
     22     -10.3964      2.00000
     23     -10.3092      2.00000
     24     -10.2852      2.00000
     25     -10.2602      2.00000
     26     -10.2384      2.00000
     27     -10.2237      2.00000
     28     -10.2217      2.00000
     29     -10.2132      2.00000
     30     -10.1771      2.00000
     31     -10.0700      2.00000
     32     -10.0659      2.00000
     33     -10.0270      2.00000
     34     -10.0168      2.00000
     35     -10.0123      2.00000
     36     -10.0068      2.00000
     37      -9.9683      2.00000
     38      -9.9596      2.00000
     39      -9.9488      2.00000
     40      -9.9342      2.00000
     41      -9.9245      2.00000
     42      -9.9199      2.00000
     43      -9.8645      2.00000
     44      -9.8383      2.00000
     45      -6.7632      2.00000
     46      -6.7473      2.00000
     47      -6.7340      2.00000
     48      -6.5504      2.00000
     49      -6.1680      2.00000
     50      -5.7999      2.00000
     51      -5.7052      2.00000
     52      -5.6923      2.00000
     53      -5.6906      2.00000
     54      -5.6757      2.00000
     55      -5.6044      2.00000
     56      -5.5202      2.00000
     57      -3.8889      2.00000
     58      -3.8378      2.00000
     59      -3.8221      2.00000
     60      -3.7026      2.00000
     61      -3.4376      2.00000
     62      -3.2639      2.00000
     63      -3.2405      2.00000
     64      -3.1913      2.00000
     65      -3.1872      2.00000
     66      -3.0856      2.00000
     67      -3.0566      2.00000
     68      -3.0041      2.00000
     69      -2.9741      2.00000
     70      -2.8779      2.00000
     71      -2.8607      2.00000
     72      -2.7727      2.00000
     73      -2.7660      2.00000
     74      -2.7597      2.00000
     75      -2.6745      2.00000
     76      -2.6736      2.00000
     77      -2.6545      2.00000
     78      -2.5818      2.00000
     79      -2.5536      2.00000
     80      -2.5152      2.00000
     81      -2.4671      2.00000
     82      -2.4293      2.00000
     83      -2.4127      2.00000
     84      -2.3753      2.00000
     85      -2.3603      2.00000
     86      -2.3010      2.00000
     87      -2.2635      2.00000
     88      -2.2121      2.00000
     89      -2.2090      2.00000
     90      -2.0785      2.00000
     91      -2.0328      2.00000
     92      -2.0265      2.00000
     93      -1.1127      2.00000
     94      -1.0422      2.00000
     95      -0.8558      2.00000
     96      -0.8266      2.00000
     97      -0.7566      2.00000
     98      -0.7250      2.00000
     99      -0.7128      2.00000
    100      -0.6490      2.00000
    101      -0.6466      2.00000
    102      -0.6431      2.00000
    103      -0.5845      2.00000
    104      -0.4752      2.00000
    105      -0.4620      2.00000
    106      -0.4331      2.00000
    107      -0.3955      2.00000
    108      -0.3519      2.00000
    109      -0.3105      2.00000
    110      -0.2981      2.00000
    111      -0.2816      2.00000
    112      -0.1639      2.00000
    113      -0.1595      2.00000
    114      -0.1552      2.00000
    115      -0.1145      2.00000
    116      -0.0651      2.00000
    117      -0.0622      2.00000
    118      -0.0337      2.00000
    119      -0.0240      2.00000
    120      -0.0144      2.00000
    121       0.0584      2.00000
    122       0.0603      2.00000
    123       0.1549      2.00000
    124       0.1981      2.00000
    125       0.2001      2.00000
    126       0.2030      2.00000
    127       0.2711      2.00000
    128       0.2880      2.00000
    129       0.2930      2.00000
    130       0.3199      2.00000
    131       0.3437      2.00000
    132       0.3906      2.00000
    133       0.3975      2.00000
    134       0.4234      2.00000
    135       0.4685      2.00000
    136       0.4967      2.00000
    137       0.5122      2.00000
    138       0.5363      2.00000
    139       0.5378      2.00000
    140       0.5823      2.00000
    141       0.5983      2.00000
    142       0.6134      2.00000
    143       0.6629      2.00000
    144       0.6736      2.00000
    145       0.7068      2.00000
    146       0.7445      2.00000
    147       0.7686      2.00000
    148       0.7882      2.00000
    149       0.8021      2.00000
    150       0.8335      2.00000
    151       0.8901      2.00000
    152       0.9044      2.00000
    153       0.9557      2.00000
    154       1.0032      2.00000
    155       1.0223      2.00000
    156       1.0339      2.00000
    157       1.0373      2.00000
    158       1.0850      2.00000
    159       1.0976      2.00000
    160       1.0992      2.00000
    161       1.1243      2.00000
    162       1.1912      2.00000
    163       1.2085      2.00000
    164       1.2316      2.00000
    165       1.2843      2.00000
    166       1.3082      2.00000
    167       1.3372      2.00000
    168       1.3491      2.00000
    169       1.3841      2.00000
    170       1.4053      2.00000
    171       1.4475      2.00000
    172       1.5466      2.00000
    173       1.5592      2.00000
    174       1.5736      2.00000
    175       1.6847      2.00000
    176       1.7105      2.00000
    177       4.2234      0.00000
    178       4.2500      0.00000
    179       4.3834      0.00000
    180       4.5771      0.00000
    181       4.5991      0.00000
    182       4.6141      0.00000
    183       4.6420      0.00000
    184       4.9089      0.00000
    185       4.9441      0.00000
    186       5.0139      0.00000
    187       5.0363      0.00000
    188       5.1880      0.00000
    189       5.2127      0.00000
    190       5.2162      0.00000
    191       5.3445      0.00000
    192       5.3546      0.00000
    193       5.3586      0.00000
    194       5.5975      0.00000
    195       5.6039      0.00000
    196       5.6323      0.00000
    197       5.6889      0.00000
    198       5.8052      0.00000
    199       5.8245      0.00000
    200       5.8413      0.00000
    201       5.9453      0.00000
    202       5.9494      0.00000
    203       5.9660      0.00000
    204       5.9920      0.00000
    205       6.0035      0.00000
    206       6.1272      0.00000
    207       6.1387      0.00000
    208       6.1978      0.00000
    209       6.2398      0.00000
    210       6.2669      0.00000
    211       6.4279      0.00000
    212       6.4378      0.00000
    213       6.4826      0.00000
    214       6.5245      0.00000
    215       6.5543      0.00000
    216       6.6355      0.00000
    217       6.6421      0.00000
    218       6.8057      0.00000
    219       6.8383      0.00000
    220       6.8653      0.00000
    221       6.9637      0.00000
    222       7.0826      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  -0.399
 total augmentation occupancy for first ion, spin component:           1
  0.568  -0.061  -0.028  -0.001  -0.031
 -0.061   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   0.213
 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   0.202
 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   0.115   0.000   0.184
 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   0.131   0.000   0.206
 27        0.076   0.131   0.000   0.207
 28        0.076   0.131   0.000   0.207
 29        0.978   1.372   0.000   2.350
 30        0.979   1.370   0.000   2.349
 31        0.978   1.372   0.000   2.351
 32        0.978   1.372   0.000   2.350
 33        0.978   1.368   0.000   2.347
 34        0.978   1.369   0.000   2.347
 35        0.978   1.369   0.000   2.347
 36        0.978   1.369   0.000   2.348
 37        0.971   1.367   0.000   2.338
 38        0.971   1.366   0.000   2.337
 39        0.971   1.367   0.000   2.338
 40        0.971   1.367   0.000   2.338
 41        1.343   2.412   0.000   3.755
 42        1.343   2.410   0.000   3.753
 43        1.343   2.412   0.000   3.755
 44        1.343   2.412   0.000   3.755
 45        1.336   2.437   0.000   3.774
 46        1.336   2.436   0.000   3.773
 47        1.336   2.437   0.000   3.774
 48        1.336   2.438   0.000   3.774
 49        1.348   2.416   0.000   3.764
 50        1.348   2.416   0.000   3.765
 51        1.348   2.415   0.000   3.764
 52        1.348   2.416   0.000   3.765
 53        1.366   2.338   0.000   3.703
 54        1.365   2.339   0.000   3.704
 55        1.365   2.339   0.000   3.704
 56        1.365   2.339   0.000   3.704
 57        1.340   2.414   0.000   3.754
 58        1.340   2.414   0.000   3.754
 59        1.340   2.416   0.000   3.756
 60        1.340   2.415   0.000   3.754
 61        1.339   2.423   0.000   3.762
 62        1.339   2.423   0.000   3.762
 63        1.339   2.422   0.000   3.761
 64        1.339   2.423   0.000   3.762
 65        1.339   2.425   0.000   3.764
 66        1.339   2.426   0.000   3.764
 67        1.339   2.426   0.000   3.764
 68        1.339   2.425   0.000   3.764
 69        1.333   2.432   0.000   3.765
 70        1.333   2.431   0.000   3.764
 71        1.333   2.432   0.000   3.765
 72        1.333   2.431   0.000   3.764
 73        1.336   2.441   0.000   3.777
 74        1.336   2.440   0.000   3.776
 75        1.336   2.442   0.000   3.778
 76        1.336   2.440   0.000   3.777
 77        1.343   2.421   0.000   3.764
 78        1.343   2.420   0.000   3.763
 79        1.343   2.420   0.000   3.763
 80        1.343   2.420   0.000   3.763
 81        1.338   2.419   0.000   3.757
 82        1.338   2.418   0.000   3.756
 83        1.338   2.420   0.000   3.758
 84        1.338   2.418   0.000   3.756
------------------------------------------------
tot       72.861 126.422   0.000 199.283
 
    CHARGE:  cpu time    0.0420: real time    0.0423
    FORLOC:  cpu time    0.0350: real time    0.0348
    FORNL :  cpu time    0.2850: real time    0.2852
    STRESS:  cpu time    0.8419: real time    0.8422
    FORCOR:  cpu time    0.0980: real time    0.0974
    FORHAR:  cpu time    0.0480: real time    0.0477
    MIXING:  cpu time    0.0040: real time    0.0045
    OFIELD:  cpu time    0.0000: real time    0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   285.36422   285.36422   285.36422
  Ewald   -4111.35462 -3687.16403 -3427.79771    35.70641   -34.22600    33.35723
  Hartree  1059.25124  1210.11854  1227.51357    61.63471   -61.56073    35.59737
  E(xc)   -1200.69724 -1199.80665 -1199.25829    -0.11410     0.04013     0.32355
  Local   -3364.16072 -3903.95762 -4145.94601  -107.58408   111.10910   -69.57077
  n-local  3883.17319  3905.77793  3919.69901    -0.16673    -1.65051    -4.03140
  augment  -883.27943  -881.06828  -878.41113    -0.85255     1.32915    -0.13189
  Kinetic  4331.79051  4271.09789  4218.31860    10.35700   -14.06839     4.36945
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.08715     0.36201    -0.51775    -1.01933     0.97274    -0.08646
  in kB       0.07967     0.33092    -0.47328    -0.93178     0.88919    -0.07904
  external pressure =       -0.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.01 kB
  Total+kin.     0.087       0.343      -0.465      -0.932       0.888      -0.080

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

  length of vectors
    12.842161790 12.395780402 12.642232095     0.086860435  0.084766209  0.087346551


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.564E+01 -.466E+01 0.962E+00   0.522E+01 0.428E+01 -.943E+00   0.406E+00 0.368E+00 0.836E-02   -.107E-03 0.197E-04 0.434E-04
   -.555E+01 -.465E+01 0.948E+00   0.513E+01 0.427E+01 -.936E+00   0.383E+00 0.377E+00 0.147E-01   -.109E-03 0.475E-04 0.432E-04
   0.557E+01 0.470E+01 -.965E+00   -.516E+01 -.431E+01 0.946E+00   -.386E+00 -.386E+00 -.814E-02   0.837E-04 -.255E-04 -.211E-04
   0.565E+01 0.470E+01 -.991E+00   -.523E+01 -.431E+01 0.976E+00   -.401E+00 -.382E+00 -.645E-02   0.922E-04 0.434E-05 -.225E-04
   -.473E+01 0.137E+01 0.845E+00   0.452E+01 -.150E+01 -.109E+01   0.214E+00 0.138E+00 0.276E+00   -.114E-03 0.241E-04 -.560E-04
   -.477E+01 0.145E+01 0.860E+00   0.455E+01 -.157E+01 -.110E+01   0.222E+00 0.118E+00 0.269E+00   -.838E-04 0.150E-04 -.370E-04
   0.478E+01 -.137E+01 -.823E+00   -.456E+01 0.149E+01 0.107E+01   -.227E+00 -.136E+00 -.271E+00   0.765E-04 -.105E-04 0.369E-04
   0.470E+01 -.145E+01 -.868E+00   -.449E+01 0.157E+01 0.111E+01   -.214E+00 -.123E+00 -.266E+00   0.854E-04 -.483E-04 0.491E-04
   -.383E+01 -.352E+01 -.442E+01   0.379E+01 0.338E+01 0.448E+01   0.369E-01 0.143E+00 -.203E-01   0.606E-04 -.304E-04 -.475E-04
   -.386E+01 -.364E+01 -.448E+01   0.382E+01 0.348E+01 0.454E+01   0.389E-01 0.169E+00 -.528E-02   0.628E-04 -.419E-04 -.403E-04
   0.381E+01 0.345E+01 0.442E+01   -.378E+01 -.331E+01 -.448E+01   -.260E-01 -.133E+00 0.202E-01   -.711E-04 0.386E-04 0.103E-03
   0.387E+01 0.353E+01 0.443E+01   -.383E+01 -.338E+01 -.449E+01   -.438E-01 -.152E+00 0.153E-01   -.815E-04 0.217E-04 0.706E-04
   0.541E+01 -.180E+00 -.496E+00   -.503E+01 0.260E+00 0.445E+00   -.400E+00 -.524E-01 0.106E+00   0.220E-04 0.185E-04 0.808E-04
   0.540E+01 -.130E+00 -.423E+00   -.501E+01 0.213E+00 0.382E+00   -.397E+00 -.621E-01 0.885E-01   0.190E-05 -.376E-05 0.652E-04
   -.526E+01 0.308E-01 0.459E+00   0.488E+01 -.117E+00 -.408E+00   0.370E+00 0.815E-01 -.980E-01   -.101E-04 0.269E-04 -.835E-04
   -.542E+01 0.202E+00 0.459E+00   0.503E+01 -.284E+00 -.414E+00   0.401E+00 0.473E-01 -.952E-01   -.918E-05 -.204E-04 -.651E-04
   -.237E+01 0.271E+01 -.158E+01   0.255E+01 -.253E+01 0.170E+01   -.171E+00 -.208E+00 -.663E-01   0.125E-03 -.396E-04 0.386E-04
   -.248E+01 0.274E+01 -.131E+01   0.265E+01 -.255E+01 0.144E+01   -.147E+00 -.217E+00 -.111E+00   0.134E-03 -.381E-04 0.398E-04
   0.238E+01 -.278E+01 0.142E+01   -.256E+01 0.260E+01 -.154E+01   0.166E+00 0.215E+00 0.906E-01   -.103E-03 0.219E-04 -.693E-04
   0.246E+01 -.275E+01 0.139E+01   -.263E+01 0.257E+01 -.152E+01   0.139E+00 0.214E+00 0.101E+00   -.109E-03 0.303E-04 -.647E-04
   -.105E+01 -.500E+01 0.343E+01   0.537E+00 0.482E+01 -.327E+01   0.547E+00 0.242E+00 -.142E+00   -.679E-04 0.200E-05 0.498E-05
   -.106E+01 -.498E+01 0.337E+01   0.546E+00 0.479E+01 -.323E+01   0.542E+00 0.248E+00 -.131E+00   -.928E-04 0.128E-04 -.368E-08
   0.102E+01 0.497E+01 -.342E+01   -.512E+00 -.479E+01 0.326E+01   -.537E+00 -.247E+00 0.142E+00   0.939E-04 -.139E-04 -.863E-05
   0.971E+00 0.502E+01 -.350E+01   -.474E+00 -.485E+01 0.334E+01   -.519E+00 -.241E+00 0.150E+00   0.106E-03 -.319E-04 -.155E-04
   -.290E+01 -.847E+00 0.459E+01   0.295E+01 0.869E+00 -.410E+01   -.454E-01 0.271E-01 -.511E+00   0.138E-03 0.176E-04 0.294E-04
   -.274E+01 -.940E+00 0.448E+01   0.281E+01 0.955E+00 -.399E+01   -.700E-01 0.400E-01 -.487E+00   0.127E-03 -.371E-05 0.209E-04
   0.284E+01 0.918E+00 -.457E+01   -.290E+01 -.939E+00 0.408E+01   0.543E-01 -.364E-01 0.511E+00   -.105E-03 -.245E-04 -.821E-04
   0.285E+01 0.917E+00 -.458E+01   -.290E+01 -.934E+00 0.408E+01   0.504E-01 -.383E-01 0.515E+00   -.117E-03 -.104E-04 -.449E-04
   0.275E+02 -.991E+01 -.497E+01   -.300E+02 0.118E+02 0.514E+01   0.255E+01 -.197E+01 -.177E+00   -.658E-03 0.244E-03 0.135E-03
   0.279E+02 -.100E+02 -.491E+01   -.304E+02 0.119E+02 0.507E+01   0.252E+01 -.193E+01 -.134E+00   -.366E-03 0.106E-03 -.680E-04
   -.274E+02 0.996E+01 0.491E+01   0.300E+02 -.119E+02 -.509E+01   -.259E+01 0.198E+01 0.146E+00   0.719E-03 -.335E-03 0.309E-03
   -.276E+02 0.105E+02 0.473E+01   0.302E+02 -.124E+02 -.489E+01   -.255E+01 0.184E+01 0.160E+00   0.681E-03 0.619E-03 0.580E-05
   -.120E+02 -.929E+01 -.124E+02   0.131E+02 0.942E+01 0.136E+02   -.110E+01 -.222E+00 -.110E+01   0.372E-03 0.262E-03 0.581E-03
   -.124E+02 -.921E+01 -.125E+02   0.135E+02 0.937E+01 0.136E+02   -.109E+01 -.224E+00 -.106E+01   0.102E-03 0.330E-03 0.332E-03
   0.119E+02 0.975E+01 0.127E+02   -.131E+02 -.986E+01 -.139E+02   0.114E+01 0.100E+00 0.101E+01   -.620E-03 0.354E-03 0.476E-05
   0.123E+02 0.931E+01 0.123E+02   -.134E+02 -.945E+01 -.135E+02   0.108E+01 0.213E+00 0.110E+01   -.120E-03 -.187E-03 -.743E-03
   0.157E+02 0.503E+00 -.101E+02   -.156E+02 -.375E+00 0.959E+01   -.150E+00 -.125E+00 0.582E+00   -.785E-03 -.169E-03 0.315E-03
   0.157E+02 0.968E+00 -.100E+02   -.156E+02 -.800E+00 0.954E+01   -.161E+00 -.226E+00 0.552E+00   -.573E-03 0.503E-03 0.356E-03
   -.156E+02 -.643E+00 0.102E+02   0.155E+02 0.481E+00 -.963E+01   0.901E-01 0.191E+00 -.569E+00   0.118E-02 -.321E-03 -.391E-03
   -.158E+02 -.111E+01 0.103E+02   0.157E+02 0.942E+00 -.972E+01   0.159E+00 0.249E+00 -.577E+00   0.563E-03 -.720E-03 -.265E-03
   0.721E+02 0.478E+02 0.637E+02   -.733E+02 -.503E+02 -.648E+02   0.120E+01 0.248E+01 0.110E+01   -.208E-03 0.546E-03 -.417E-04
   0.720E+02 0.476E+02 0.637E+02   -.732E+02 -.500E+02 -.648E+02   0.120E+01 0.252E+01 0.112E+01   -.395E-03 0.286E-03 -.270E-03
   -.723E+02 -.480E+02 -.641E+02   0.734E+02 0.504E+02 0.651E+02   -.117E+01 -.247E+01 -.108E+01   0.382E-03 -.646E-03 -.423E-04
   -.722E+02 -.480E+02 -.640E+02   0.733E+02 0.504E+02 0.651E+02   -.118E+01 -.248E+01 -.106E+01   0.247E-03 -.601E-03 -.279E-03
   0.421E+02 0.539E+01 -.755E+02   -.428E+02 -.535E+01 0.787E+02   0.691E+00 -.868E-01 -.317E+01   -.705E-03 0.306E-03 0.294E-03
   0.421E+02 0.527E+01 -.750E+02   -.428E+02 -.523E+01 0.782E+02   0.711E+00 -.783E-01 -.323E+01   -.490E-03 0.307E-03 0.643E-03
   -.421E+02 -.535E+01 0.756E+02   0.428E+02 0.531E+01 -.787E+02   -.707E+00 0.953E-01 0.317E+01   0.572E-03 -.470E-03 -.256E-03
   -.421E+02 -.517E+01 0.755E+02   0.428E+02 0.514E+01 -.787E+02   -.688E+00 0.466E-01 0.316E+01   0.323E-03 0.441E-03 0.401E-05
   0.478E+02 -.976E+02 0.268E+02   -.486E+02 0.995E+02 -.284E+02   0.786E+00 -.192E+01 0.158E+01   -.383E-03 -.704E-04 -.255E-04
   0.479E+02 -.980E+02 0.269E+02   -.487E+02 0.999E+02 -.285E+02   0.798E+00 -.186E+01 0.159E+01   -.747E-03 -.170E-03 0.775E-04
   -.478E+02 0.974E+02 -.267E+02   0.486E+02 -.994E+02 0.283E+02   -.799E+00 0.195E+01 -.160E+01   0.837E-03 -.281E-03 0.659E-03
   -.478E+02 0.981E+02 -.269E+02   0.486E+02 -.100E+03 0.285E+02   -.797E+00 0.185E+01 -.157E+01   0.727E-03 0.298E-03 0.243E-03
   -.565E+01 0.598E+02 0.529E+02   0.569E+01 -.641E+02 -.564E+02   -.677E-01 0.427E+01 0.362E+01   -.743E-03 -.831E-04 -.164E-03
   -.538E+01 0.597E+02 0.530E+02   0.542E+01 -.640E+02 -.565E+02   -.792E-01 0.427E+01 0.361E+01   -.675E-03 0.191E-03 -.486E-04
   0.516E+01 -.597E+02 -.530E+02   -.519E+01 0.640E+02 0.565E+02   0.723E-01 -.426E+01 -.360E+01   0.426E-03 -.218E-03 0.706E-04
   0.534E+01 -.598E+02 -.531E+02   -.538E+01 0.641E+02 0.567E+02   0.799E-01 -.427E+01 -.360E+01   0.918E-03 0.120E-03 -.225E-03
   -.915E+02 0.455E+02 0.322E+02   0.936E+02 -.471E+02 -.336E+02   -.211E+01 0.164E+01 0.139E+01   0.108E-02 0.833E-05 0.283E-03
   -.917E+02 0.456E+02 0.321E+02   0.938E+02 -.472E+02 -.335E+02   -.211E+01 0.164E+01 0.137E+01   0.115E-02 0.562E-04 -.362E-04
   0.921E+02 -.458E+02 -.324E+02   -.942E+02 0.474E+02 0.338E+02   0.205E+01 -.159E+01 -.135E+01   -.198E-03 -.707E-03 -.539E-03
   0.916E+02 -.455E+02 -.321E+02   -.938E+02 0.471E+02 0.335E+02   0.211E+01 -.163E+01 -.139E+01   -.974E-03 0.122E-04 -.241E-03
   0.502E+01 0.574E+01 -.102E+03   -.474E+01 -.608E+01 0.105E+03   -.252E+00 0.367E+00 -.325E+01   0.223E-03 0.307E-03 -.903E-04
   0.475E+01 0.557E+01 -.102E+03   -.446E+01 -.590E+01 0.105E+03   -.244E+00 0.334E+00 -.327E+01   -.142E-03 0.462E-03 0.105E-03
   -.506E+01 -.528E+01 0.102E+03   0.478E+01 0.560E+01 -.105E+03   0.247E+00 -.340E+00 0.329E+01   -.424E-03 0.104E-03 -.285E-03
   -.488E+01 -.568E+01 0.102E+03   0.460E+01 0.600E+01 -.105E+03   0.247E+00 -.324E+00 0.322E+01   -.400E-04 -.280E-03 0.312E-03
   -.782E+01 -.917E+02 0.991E+01   0.716E+01 0.945E+02 -.106E+02   0.679E+00 -.283E+01 0.623E+00   -.278E-03 -.199E-04 0.320E-03
   -.757E+01 -.915E+02 0.999E+01   0.691E+01 0.943E+02 -.106E+02   0.671E+00 -.283E+01 0.648E+00   0.250E-03 -.619E-04 0.274E-03
   0.775E+01 0.915E+02 -.996E+01   -.708E+01 -.944E+02 0.106E+02   -.684E+00 0.282E+01 -.639E+00   0.348E-04 -.516E-04 -.504E-03
   0.766E+01 0.912E+02 -.972E+01   -.699E+01 -.941E+02 0.104E+02   -.678E+00 0.288E+01 -.656E+00   -.677E-04 -.470E-03 -.319E-04
   0.212E+02 0.770E+00 -.932E+02   -.218E+02 -.107E+01 0.963E+02   0.661E+00 0.301E+00 -.307E+01   -.671E-03 0.243E-03 -.106E-02
   0.211E+02 0.888E+00 -.930E+02   -.217E+02 -.119E+01 0.960E+02   0.666E+00 0.304E+00 -.311E+01   -.704E-03 0.580E-03 -.493E-03
   -.210E+02 -.815E+00 0.933E+02   0.216E+02 0.113E+01 -.964E+02   -.626E+00 -.319E+00 0.306E+01   0.895E-03 -.514E-03 0.418E-03
   -.212E+02 -.114E+01 0.931E+02   0.218E+02 0.146E+01 -.961E+02   -.663E+00 -.311E+00 0.310E+01   0.601E-03 -.796E-03 0.421E-03
   0.795E+01 -.933E+02 0.523E+01   -.734E+01 0.962E+02 -.568E+01   -.652E+00 -.280E+01 0.460E+00   -.574E-03 0.153E-03 0.167E-03
   0.787E+01 -.932E+02 0.517E+01   -.725E+01 0.960E+02 -.562E+01   -.657E+00 -.283E+01 0.488E+00   -.749E-03 0.361E-03 -.463E-04
   -.789E+01 0.937E+02 -.536E+01   0.728E+01 -.965E+02 0.580E+01   0.651E+00 0.275E+01 -.454E+00   0.606E-03 0.514E-03 -.482E-03
   -.765E+01 0.935E+02 -.518E+01   0.703E+01 -.963E+02 0.563E+01   0.658E+00 0.279E+01 -.482E+00   0.820E-03 -.199E-03 -.132E-03
   -.802E+02 0.573E+02 0.435E+02   0.816E+02 -.584E+02 -.446E+02   -.146E+01 0.104E+01 0.105E+01   -.680E-03 -.243E-03 0.132E-03
   -.797E+02 0.573E+02 0.432E+02   0.812E+02 -.584E+02 -.442E+02   -.149E+01 0.107E+01 0.108E+01   -.300E-03 -.179E-04 -.690E-04
   0.800E+02 -.571E+02 -.432E+02   -.814E+02 0.583E+02 0.443E+02   0.150E+01 -.106E+01 -.106E+01   0.431E-04 0.368E-03 0.250E-03
   0.799E+02 -.575E+02 -.432E+02   -.814E+02 0.586E+02 0.443E+02   0.147E+01 -.107E+01 -.107E+01   0.321E-03 -.126E-03 0.325E-03
   0.914E+02 0.192E+02 0.438E+02   -.934E+02 -.191E+02 -.458E+02   0.193E+01 -.726E-01 0.204E+01   0.472E-03 0.357E-03 0.209E-03
   0.909E+02 0.190E+02 0.436E+02   -.929E+02 -.189E+02 -.456E+02   0.200E+01 -.461E-01 0.204E+01   -.156E-03 0.318E-03 0.903E-04
   -.914E+02 -.193E+02 -.439E+02   0.934E+02 0.192E+02 0.459E+02   -.190E+01 0.724E-01 -.202E+01   -.496E-03 -.788E-03 -.626E-03
   -.911E+02 -.192E+02 -.435E+02   0.931E+02 0.192E+02 0.455E+02   -.196E+01 0.475E-01 -.206E+01   0.987E-04 -.529E-03 0.221E-04
 -----------------------------------------------------------------------------------------------
   0.184E-01 0.456E-01 -.470E-01   0.114E-12 0.320E-13 -.249E-12   -.181E-01 -.440E-01 0.497E-01   0.751E-03 -.364E-03 -.131E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92801      5.45779      8.32183        -0.019605     -0.010971      0.027110
      6.15229     11.36320      6.91273        -0.029289     -0.006683      0.025999
      7.97519      0.40098     -2.16677         0.029860      0.004401     -0.026985
      9.19905      6.30918     -3.57853         0.019647      0.006187     -0.021869
      5.09160      2.80312     -1.22234         0.001904      0.009878      0.027275
      6.31405      8.71880     -2.63422         0.002269     -0.003294      0.028238
      7.81806      3.04772      7.37646        -0.003107     -0.014162     -0.024727
      9.03289      8.95397      5.96666         0.002751      0.001711     -0.022836
     10.28664      2.83570     -1.12167        -0.002527      0.000923      0.048423
     11.50792      8.73874     -2.53180         0.003935      0.015196      0.049867
      2.61606      3.01300      7.27789         0.004469      0.009312     -0.042020
      3.84107      8.92731      5.86425        -0.006457     -0.002547     -0.047648
      0.52052      0.94721      9.13164        -0.010805      0.027812      0.055142
      1.74133      6.85902      7.72257        -0.009917      0.021522      0.047382
     12.39133      4.89949     -2.98005        -0.007167     -0.005061     -0.047239
     13.60619     10.81775     -4.38666         0.011515     -0.034081     -0.050357
      8.37980      1.72076      4.74412         0.012400     -0.032340      0.046169
      9.59982      7.62799      3.34422         0.027650     -0.034715      0.021970
      4.52237      4.12579      1.40405        -0.013263      0.038995     -0.031679
      5.75192     10.03329     -0.00456        -0.029103      0.030617     -0.027765
      4.36109      1.65740      4.26884         0.037256      0.068272      0.015361
      5.58375      7.57239      2.85650         0.030033      0.064114      0.012918
      8.54144      4.18859      1.88658        -0.026985     -0.063933     -0.013662
      9.75929     10.10610      0.47277        -0.021174     -0.067530     -0.004130
     10.96458      4.16588      5.69880         0.003879      0.049661     -0.019017
     12.19294     10.07491      4.28564        -0.007534      0.055494     -0.003481
      1.93739      1.69070      0.45505        -0.001679     -0.057074      0.015454
      3.15741      7.60116     -0.95821        -0.001337     -0.055378      0.019916
      3.61817      5.60509      4.48130         0.039375     -0.071280     -0.004221
      4.83746     11.51572      3.07006         0.012463     -0.066044      0.021416
      9.28907      0.24603      1.67581        -0.033309      0.065503     -0.029112
     10.51015      6.15742      0.26349        -0.038895      0.016068     -0.002284
      7.28449      5.64881      5.11384        -0.015363     -0.090062      0.076886
      8.50382     11.55661      3.70087         0.009943     -0.060264      0.113592
      5.62149      0.20746      1.04490         0.031026     -0.009075     -0.147087
      6.84333      6.11338     -0.36800        -0.001885      0.072793     -0.083962
      2.73401      4.08885     10.08873        -0.058603      0.003254      0.023343
      3.95494     10.00053      8.67739        -0.075345     -0.057626      0.044049
     10.17537      1.76163     -3.93181        -0.010910      0.028916     -0.044584
     11.39238      7.67042     -5.34390         0.073143      0.082957     -0.040282
      2.76637      4.26740      3.19877         0.032625      0.055913      0.019309
      3.98802     10.17516      1.78710         0.037211      0.091280      0.033605
     10.13709      1.58451      2.95805        -0.015922     -0.056604     -0.007913
     11.36070      7.49497      1.54389        -0.025939     -0.058731      0.003618
      3.18657      5.32453      6.43665         0.013136     -0.049537     -0.002846
      4.40427     11.23551      5.02803         0.029925     -0.043632     -0.047303
      9.72331      0.52742     -0.27918        -0.027019      0.054599      0.004935
     10.94164      6.44042     -1.69166        -0.006485      0.018586     -0.004116
      2.21516      1.60888      5.32135        -0.013847     -0.008791     -0.016665
      3.43567      7.51616      3.90688        -0.008611      0.032329     -0.008530
     10.69045      4.24212      0.83549         0.006553      0.025565      0.000659
     11.91122     10.15541     -0.57612         0.004255     -0.037750      0.024276
      5.61252      4.80681      4.02863        -0.022799     -0.005085      0.069652
      6.83169     10.71863      2.61891        -0.034961     -0.028207      0.046741
      7.29320      1.04444      2.12605         0.043454      0.025373     -0.049526
      8.51489      6.95296      0.71375         0.032689      0.026408     -0.039972
      8.73844      4.45920      4.29835         0.017807      0.038448     -0.009882
      9.95712     10.36575      2.88765         0.012744      0.033509     -0.015722
      4.17018      1.39475      1.85556        -0.065576      0.003871      0.037600
      5.39055      7.30464      0.44641        -0.021340     -0.032995      0.005512
      7.13016      5.38116      7.11508         0.030194      0.027811     -0.068429
      8.34755     11.29329      5.70334         0.042789      0.008720     -0.075022
      5.77654      0.46783     -0.95942        -0.034440     -0.017759      0.097052
      6.99854      6.37726     -2.36855        -0.035827     -0.007188      0.044870
      6.17944      1.70046      5.96686         0.013454      0.033396     -0.024017
      7.39868      7.61339      4.55548         0.011658      0.025033     -0.010048
      6.72589      4.14935      0.19008        -0.017740     -0.037191      0.017607
      7.94669     10.06044     -1.21999        -0.009729      0.005768      0.001802
      2.85778      3.81172     -0.53380         0.043750     -0.002181     -0.017985
      4.08014      9.72174     -1.94351         0.048564      0.004158     -0.053201
     10.04538      2.04171      6.69085        -0.030979      0.000156      0.019166
     11.26777      7.95026      5.27757        -0.043513      0.003472      0.041554
      1.75612      0.19692     11.16118        -0.040842      0.024848      0.010177
      2.97657      6.10814      9.74662        -0.043841      0.001658      0.032278
     11.15059      5.65532     -5.00503         0.040062     -0.059471     -0.009339
     12.37266     11.56520     -6.41329         0.043671     -0.027132     -0.028456
      4.29858      3.12230      9.15066        -0.017891     -0.075594     -0.013039
      5.51934      9.03081      7.73680        -0.040260     -0.059109      0.006756
      8.60665      2.72827     -2.99389         0.047669      0.067729      0.002148
      9.82783      8.63946     -4.40402         0.027456      0.064709     -0.004307
      0.99391      3.47410      9.16483        -0.041404     -0.020930      0.018374
      2.21197      9.38354      7.75384         0.006955     -0.005283      0.023711
     11.91275      2.37848     -3.00915         0.064642      0.023561     -0.002547
     13.13280      8.28911     -4.41849         0.019438      0.006066     -0.035566
 -----------------------------------------------------------------------------------
    total drift:                                0.000992      0.001259      0.002530


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -369.40792654 eV

  energy  without entropy=     -369.40792654  energy(sigma->0) =     -369.40792654
 
 d Force = 0.2118103E-02[ 0.191E-02, 0.232E-02]  d Energy = 0.2115675E-02 0.243E-05
 d Force =-0.1856596E-01[-0.199E-01,-0.172E-01]  d Ewald  =-0.1856553E-01-0.429E-06


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


    POTLOK:  cpu time    0.0730: real time    0.0726


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


 stress matrix after NEB project (eV)
      0.08715     -1.01933     -0.08646
     -1.01933      0.36201      0.97274
     -0.08646      0.97274     -0.51775
  FORCES: max atom, RMS     0.150598    0.064877
  FORCE total and by dimension    0.594609    0.147087
  Stress total and by dimension    2.095750    1.019328

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -369.407927  see above
  kinetic energy EKIN   =         0.016191
  kin. lattice  EKIN_LAT=         0.000000  (temperature    1.51 K)
  nose potential ES     =        -0.017225
  nose kinetic   EPS    =         0.013352
  ---------------------------------------------------
  total energy   ETOTAL =      -369.395609 eV

  maximum distance moved by ions :      0.30E-03


 mean value of Nose-termostat <S>:     0.993 mean value of <T> :     1.509
 mean temperature <T/S>/<1/S>  :     1.509

    WAVPRE:  cpu time    0.0830: real time    0.0845
 FEWALD executed in parallel
    FEWALD:  cpu time    0.0040: real time    0.0024
    GENKIN:  cpu time    0.0000: real time    0.0009

 real space projection operators:
  total allocation   :      15094.49 KBytes
  max/ min on nodes  :       3774.10       3773.23

    ORTHCH:  cpu time    0.0890: real time    0.0887
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.005
     LOOP+:  cpu time    4.1854: real time    4.2494


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


    POTLOK:  cpu time    0.0640: real time    0.0645
    SETDIJ:  cpu time    0.0060: real time    0.0054
     EDDAV:  cpu time    0.6579: real time    0.6586
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0460: real time    0.0462
    MIXING:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    0.7789: real time    0.7808

 eigenvalue-minimisations  :   312
 total energy-change (2. order) :-0.2453834E-02  (-0.2639188E-05)
 number of electron     351.9999998 magnetization 
 augmentation part      -42.0446427 magnetization 

 Broyden mixing:
  rms(total) = 0.22231E-03    rms(broyden)= 0.22228E-03
  rms(prec ) = 0.30656E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11226.18912999
  -Hartree energ DENC   =     -3496.95248668
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.25901991
  PAW double counting   =      5791.06628640    -5406.06262246
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1248.79652000
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.41037983 eV

  energy without entropy =     -369.41037983  energy(sigma->0) =     -369.41037983


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




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


    POTLOK:  cpu time    0.0630: real time    0.0638
    SETDIJ:  cpu time    0.0060: real time    0.0054
    EDDIAG:  cpu time    0.1390: real time    0.1393
  RMM-DIIS:  cpu time    0.3449: real time    0.3445
    ORTHCH:  cpu time    0.0120: real time    0.0125
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0450: real time    0.0457
    MIXING:  cpu time    0.0040: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    0.6169: real time    0.6252

 eigenvalue-minimisations  :   258
 total energy-change (2. order) :-0.6950893E-05  (-0.7046394E-05)
 number of electron     351.9999998 magnetization 
 augmentation part      -42.0445406 magnetization 

 Broyden mixing:
  rms(total) = 0.23274E-03    rms(broyden)= 0.23273E-03
  rms(prec ) = 0.32402E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5568
  3.2634  2.7116  2.7116  1.9848  1.6450  1.6450  1.6472  1.4743  1.4743  0.5333
  0.6877  1.0694  1.0694  0.8697  1.0611  1.0611

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11226.18912999
  -Hartree energ DENC   =     -3496.95270673
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.25920502
  PAW double counting   =      5791.07131597    -5406.06766113
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1248.79648292
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.41038678 eV

  energy without entropy =     -369.41038678  energy(sigma->0) =     -369.41038678


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




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


    POTLOK:  cpu time    0.0630: real time    0.0641
    SETDIJ:  cpu time    0.0060: real time    0.0054
    EDDIAG:  cpu time    0.1390: real time    0.1394
  RMM-DIIS:  cpu time    0.3329: real time    0.3333
    ORTHCH:  cpu time    0.0130: real time    0.0128
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0450: real time    0.0456
    MIXING:  cpu time    0.0050: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    0.6069: real time    0.6146

 eigenvalue-minimisations  :   237
 total energy-change (2. order) :-0.1335937E-05  (-0.1720686E-05)
 number of electron     351.9999998 magnetization 
 augmentation part      -42.0445452 magnetization 

 Broyden mixing:
  rms(total) = 0.18707E-03    rms(broyden)= 0.18706E-03
  rms(prec ) = 0.25476E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5182
  3.2679  2.7178  2.7178  1.9819  0.7405  0.7405  1.7569  1.6265  1.6265  1.4415
  1.4415  0.6904  1.0466  1.0466  0.8728  1.0470  1.0470

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11226.18912999
  -Hartree energ DENC   =     -3496.95097016
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.25904815
  PAW double counting   =      5791.06477203    -5406.06102114
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1248.79816001
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.41038812 eV

  energy without entropy =     -369.41038812  energy(sigma->0) =     -369.41038812


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




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


    POTLOK:  cpu time    0.0640: real time    0.0639
    SETDIJ:  cpu time    0.0050: real time    0.0054
    EDDIAG:  cpu time    0.1400: real time    0.1397
  RMM-DIIS:  cpu time    0.2640: real time    0.2642
    ORTHCH:  cpu time    0.0130: real time    0.0125
       DOS:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.4869: real time    0.4950

 eigenvalue-minimisations  :   105
 total energy-change (2. order) :-0.1596618E-06  (-0.2732142E-06)
 number of electron     351.9999998 magnetization 
 augmentation part      -42.0445452 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11226.18912999
  -Hartree energ DENC   =     -3496.95169834
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.25906681
  PAW double counting   =      5791.06334815    -5406.05957222
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1248.79747568
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.41038828 eV

  energy without entropy =     -369.41038828  energy(sigma->0) =     -369.41038828


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




 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 -27.4154       2 -27.4160       3 -27.4112       4 -27.4133       5 -27.3321
       6 -27.3361       7 -27.3222       8 -27.3317       9 -27.3347      10 -27.3293
      11 -27.3407      12 -27.3412      13 -27.4132      14 -27.4048      15 -27.4172
      16 -27.4036      17 -27.8980      18 -27.8949      19 -27.8922      20 -27.8887
      21 -27.6371      22 -27.6293      23 -27.6290      24 -27.6307      25 -27.4149
      26 -27.4130      27 -27.4223      28 -27.4085      29 -88.1344      30 -88.1428
      31 -88.1374      32 -88.1312      33 -88.3536      34 -88.3473      35 -88.3566
      36 -88.3444      37 -87.9729      38 -87.9765      39 -87.9703      40 -87.9693
      41 -88.6263      42 -88.6308      43 -88.6332      44 -88.6235      45 -88.5795
      46 -88.5828      47 -88.5776      48 -88.5752      49 -88.5120      50 -88.5039
      51 -88.4974      52 -88.5070      53 -89.7438      54 -89.7540      55 -89.7557
      56 -89.7402      57 -88.8708      58 -88.8660      59 -88.8838      60 -88.8627
      61 -88.7289      62 -88.7189      63 -88.7243      64 -88.7186      65 -88.8413
      66 -88.8545      67 -88.8428      68 -88.8461      69 -88.4365      70 -88.4293
      71 -88.4274      72 -88.4268      73 -88.3456      74 -88.3341      75 -88.3439
      76 -88.3351      77 -88.4197      78 -88.4247      79 -88.4100      80 -88.4147
      81 -88.4470      82 -88.4470      83 -88.4575      84 -88.4388
 
 
 
 E-fermi :   2.0089     XC(G=0):  -8.1275     alpha+bet : -8.9960


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.6262      2.00000
      2     -13.5804      2.00000
      3     -13.5749      2.00000
      4     -13.5587      2.00000
      5     -12.9655      2.00000
      6     -12.9639      2.00000
      7     -12.9352      2.00000
      8     -12.9291      2.00000
      9     -12.9273      2.00000
     10     -12.9133      2.00000
     11     -12.9047      2.00000
     12     -12.8701      2.00000
     13     -10.8447      2.00000
     14     -10.8397      2.00000
     15     -10.8310      2.00000
     16     -10.8034      2.00000
     17     -10.5200      2.00000
     18     -10.4809      2.00000
     19     -10.4456      2.00000
     20     -10.4341      2.00000
     21     -10.4233      2.00000
     22     -10.3976      2.00000
     23     -10.3105      2.00000
     24     -10.2877      2.00000
     25     -10.2595      2.00000
     26     -10.2401      2.00000
     27     -10.2247      2.00000
     28     -10.2224      2.00000
     29     -10.2121      2.00000
     30     -10.1783      2.00000
     31     -10.0688      2.00000
     32     -10.0650      2.00000
     33     -10.0303      2.00000
     34     -10.0201      2.00000
     35     -10.0141      2.00000
     36     -10.0082      2.00000
     37      -9.9688      2.00000
     38      -9.9600      2.00000
     39      -9.9456      2.00000
     40      -9.9311      2.00000
     41      -9.9208      2.00000
     42      -9.9159      2.00000
     43      -9.8642      2.00000
     44      -9.8387      2.00000
     45      -6.7635      2.00000
     46      -6.7471      2.00000
     47      -6.7338      2.00000
     48      -6.5505      2.00000
     49      -6.1678      2.00000
     50      -5.7998      2.00000
     51      -5.7050      2.00000
     52      -5.6925      2.00000
     53      -5.6904      2.00000
     54      -5.6755      2.00000
     55      -5.6042      2.00000
     56      -5.5199      2.00000
     57      -3.8893      2.00000
     58      -3.8380      2.00000
     59      -3.8221      2.00000
     60      -3.7026      2.00000
     61      -3.4378      2.00000
     62      -3.2640      2.00000
     63      -3.2400      2.00000
     64      -3.1910      2.00000
     65      -3.1868      2.00000
     66      -3.0854      2.00000
     67      -3.0564      2.00000
     68      -3.0043      2.00000
     69      -2.9736      2.00000
     70      -2.8784      2.00000
     71      -2.8606      2.00000
     72      -2.7727      2.00000
     73      -2.7659      2.00000
     74      -2.7598      2.00000
     75      -2.6742      2.00000
     76      -2.6738      2.00000
     77      -2.6538      2.00000
     78      -2.5810      2.00000
     79      -2.5537      2.00000
     80      -2.5151      2.00000
     81      -2.4669      2.00000
     82      -2.4291      2.00000
     83      -2.4123      2.00000
     84      -2.3750      2.00000
     85      -2.3605      2.00000
     86      -2.3014      2.00000
     87      -2.2630      2.00000
     88      -2.2121      2.00000
     89      -2.2088      2.00000
     90      -2.0787      2.00000
     91      -2.0335      2.00000
     92      -2.0257      2.00000
     93      -1.1126      2.00000
     94      -1.0419      2.00000
     95      -0.8557      2.00000
     96      -0.8271      2.00000
     97      -0.7564      2.00000
     98      -0.7250      2.00000
     99      -0.7123      2.00000
    100      -0.6489      2.00000
    101      -0.6463      2.00000
    102      -0.6431      2.00000
    103      -0.5845      2.00000
    104      -0.4752      2.00000
    105      -0.4623      2.00000
    106      -0.4325      2.00000
    107      -0.3951      2.00000
    108      -0.3513      2.00000
    109      -0.3098      2.00000
    110      -0.2979      2.00000
    111      -0.2810      2.00000
    112      -0.1637      2.00000
    113      -0.1594      2.00000
    114      -0.1547      2.00000
    115      -0.1150      2.00000
    116      -0.0654      2.00000
    117      -0.0619      2.00000
    118      -0.0330      2.00000
    119      -0.0238      2.00000
    120      -0.0143      2.00000
    121       0.0581      2.00000
    122       0.0597      2.00000
    123       0.1555      2.00000
    124       0.1985      2.00000
    125       0.2004      2.00000
    126       0.2028      2.00000
    127       0.2709      2.00000
    128       0.2881      2.00000
    129       0.2923      2.00000
    130       0.3196      2.00000
    131       0.3430      2.00000
    132       0.3902      2.00000
    133       0.3981      2.00000
    134       0.4229      2.00000
    135       0.4688      2.00000
    136       0.4966      2.00000
    137       0.5125      2.00000
    138       0.5371      2.00000
    139       0.5385      2.00000
    140       0.5817      2.00000
    141       0.5991      2.00000
    142       0.6143      2.00000
    143       0.6630      2.00000
    144       0.6735      2.00000
    145       0.7061      2.00000
    146       0.7454      2.00000
    147       0.7680      2.00000
    148       0.7879      2.00000
    149       0.8027      2.00000
    150       0.8331      2.00000
    151       0.8895      2.00000
    152       0.9049      2.00000
    153       0.9557      2.00000
    154       1.0037      2.00000
    155       1.0225      2.00000
    156       1.0335      2.00000
    157       1.0381      2.00000
    158       1.0854      2.00000
    159       1.0972      2.00000
    160       1.0993      2.00000
    161       1.1245      2.00000
    162       1.1906      2.00000
    163       1.2091      2.00000
    164       1.2320      2.00000
    165       1.2845      2.00000
    166       1.3083      2.00000
    167       1.3375      2.00000
    168       1.3493      2.00000
    169       1.3843      2.00000
    170       1.4056      2.00000
    171       1.4471      2.00000
    172       1.5465      2.00000
    173       1.5598      2.00000
    174       1.5730      2.00000
    175       1.6848      2.00000
    176       1.7102      2.00000
    177       4.2230      0.00000
    178       4.2512      0.00000
    179       4.3847      0.00000
    180       4.5784      0.00000
    181       4.5982      0.00000
    182       4.6159      0.00000
    183       4.6430      0.00000
    184       4.9090      0.00000
    185       4.9444      0.00000
    186       5.0146      0.00000
    187       5.0372      0.00000
    188       5.1874      0.00000
    189       5.2126      0.00000
    190       5.2174      0.00000
    191       5.3447      0.00000
    192       5.3551      0.00000
    193       5.3600      0.00000
    194       5.5975      0.00000
    195       5.6036      0.00000
    196       5.6327      0.00000
    197       5.6886      0.00000
    198       5.8060      0.00000
    199       5.8241      0.00000
    200       5.8404      0.00000
    201       5.9435      0.00000
    202       5.9487      0.00000
    203       5.9664      0.00000
    204       5.9927      0.00000
    205       6.0039      0.00000
    206       6.1245      0.00000
    207       6.1392      0.00000
    208       6.1964      0.00000
    209       6.2397      0.00000
    210       6.2663      0.00000
    211       6.4264      0.00000
    212       6.4374      0.00000
    213       6.4804      0.00000
    214       6.5228      0.00000
    215       6.5531      0.00000
    216       6.6358      0.00000
    217       6.6450      0.00000
    218       6.8077      0.00000
    219       6.8401      0.00000
    220       6.8723      0.00000
    221       6.9582      0.00000
    222       7.0307      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  -0.061  -0.028  -0.000  -0.031
 -0.061   0.007   0.004  -0.000   0.004
 -0.028   0.004   0.046   0.000  -0.003
 -0.000  -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   0.148   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   0.136   0.000   0.214
 11        0.077   0.136   0.000   0.213
 12        0.077   0.135   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   0.213
 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        0.978   1.372   0.000   2.351
 30        0.979   1.370   0.000   2.349
 31        0.978   1.373   0.000   2.351
 32        0.978   1.372   0.000   2.350
 33        0.978   1.368   0.000   2.347
 34        0.978   1.369   0.000   2.347
 35        0.978   1.369   0.000   2.347
 36        0.978   1.369   0.000   2.348
 37        0.971   1.367   0.000   2.338
 38        0.971   1.366   0.000   2.337
 39        0.971   1.368   0.000   2.338
 40        0.971   1.367   0.000   2.338
 41        1.343   2.412   0.000   3.755
 42        1.343   2.410   0.000   3.753
 43        1.343   2.413   0.000   3.755
 44        1.343   2.412   0.000   3.755
 45        1.336   2.437   0.000   3.774
 46        1.336   2.436   0.000   3.773
 47        1.336   2.438   0.000   3.774
 48        1.336   2.438   0.000   3.774
 49        1.348   2.416   0.000   3.764
 50        1.348   2.416   0.000   3.765
 51        1.348   2.415   0.000   3.763
 52        1.348   2.416   0.000   3.765
 53        1.366   2.337   0.000   3.703
 54        1.365   2.339   0.000   3.704
 55        1.365   2.339   0.000   3.704
 56        1.365   2.339   0.000   3.704
 57        1.340   2.414   0.000   3.754
 58        1.340   2.414   0.000   3.754
 59        1.340   2.417   0.000   3.756
 60        1.340   2.414   0.000   3.754
 61        1.339   2.423   0.000   3.762
 62        1.339   2.423   0.000   3.762
 63        1.339   2.423   0.000   3.761
 64        1.339   2.424   0.000   3.763
 65        1.339   2.425   0.000   3.764
 66        1.339   2.425   0.000   3.764
 67        1.339   2.426   0.000   3.764
 68        1.339   2.425   0.000   3.764
 69        1.333   2.433   0.000   3.766
 70        1.333   2.431   0.000   3.764
 71        1.333   2.432   0.000   3.765
 72        1.333   2.431   0.000   3.765
 73        1.336   2.441   0.000   3.777
 74        1.336   2.440   0.000   3.776
 75        1.336   2.442   0.000   3.778
 76        1.336   2.440   0.000   3.777
 77        1.343   2.420   0.000   3.763
 78        1.343   2.419   0.000   3.762
 79        1.343   2.420   0.000   3.762
 80        1.343   2.420   0.000   3.763
 81        1.338   2.419   0.000   3.757
 82        1.338   2.418   0.000   3.756
 83        1.338   2.420   0.000   3.758
 84        1.338   2.418   0.000   3.756
------------------------------------------------
tot       72.860 126.423   0.000 199.283
 
    CHARGE:  cpu time    0.0440: real time    0.0438
    FORLOC:  cpu time    0.0350: real time    0.0347
    FORNL :  cpu time    0.2820: real time    0.2821
    STRESS:  cpu time    0.8399: real time    0.8395
    FORCOR:  cpu time    0.0970: real time    0.0969
    FORHAR:  cpu time    0.0470: real time    0.0477
    MIXING:  cpu time    0.0050: real time    0.0044
    OFIELD:  cpu time    0.0000: real time    0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   285.36422   285.36422   285.36422
  Ewald   -4111.96996 -3688.26374 -3426.03480    36.08280   -34.31082    34.04628
  Hartree  1059.12668  1210.05634  1227.77033    61.65722   -61.54271    35.63877
  E(xc)   -1200.69799 -1199.80672 -1199.26299    -0.11547     0.03993     0.32235
  Local   -3363.46585 -3902.89638 -4147.84354  -107.96210   111.15659   -70.24259
  n-local  3883.10165  3905.60829  3919.93251    -0.10220    -1.66415    -3.95308
  augment  -883.27497  -881.06152  -878.41134    -0.85540     1.32824    -0.13104
  Kinetic  4331.85350  4271.23795  4218.13794    10.33476   -14.03872     4.28864
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.03729     0.23843    -0.34766    -0.96039     0.96836    -0.03067
  in kB       0.03409     0.21796    -0.31780    -0.87791     0.88519    -0.02804
  external pressure =       -0.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.01 kB
  Total+kin.     0.042       0.232      -0.308      -0.878       0.883      -0.029

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

  length of vectors
    12.842161790 12.395780402 12.642232095     0.086860435  0.084766209  0.087346551


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.566E+01 -.466E+01 0.958E+00   0.523E+01 0.428E+01 -.938E+00   0.410E+00 0.367E+00 0.763E-02   0.191E-04 -.115E-04 0.411E-04
   -.554E+01 -.465E+01 0.941E+00   0.513E+01 0.426E+01 -.930E+00   0.383E+00 0.378E+00 0.152E-01   0.644E-04 -.209E-04 0.179E-04
   0.558E+01 0.471E+01 -.962E+00   -.516E+01 -.432E+01 0.942E+00   -.386E+00 -.389E+00 -.712E-02   -.264E-04 -.130E-04 -.311E-04
   0.567E+01 0.470E+01 -.994E+00   -.524E+01 -.431E+01 0.978E+00   -.404E+00 -.384E+00 -.527E-02   -.728E-04 0.203E-04 0.774E-05
   -.472E+01 0.137E+01 0.860E+00   0.451E+01 -.149E+01 -.111E+01   0.210E+00 0.139E+00 0.275E+00   0.780E-04 -.411E-04 -.115E-03
   -.476E+01 0.146E+01 0.879E+00   0.454E+01 -.158E+01 -.112E+01   0.220E+00 0.114E+00 0.266E+00   0.468E-05 -.240E-04 -.432E-04
   0.478E+01 -.136E+01 -.832E+00   -.456E+01 0.148E+01 0.108E+01   -.227E+00 -.136E+00 -.268E+00   -.456E-04 -.422E-04 0.659E-04
   0.468E+01 -.146E+01 -.888E+00   -.447E+01 0.158E+01 0.113E+01   -.211E+00 -.121E+00 -.263E+00   0.372E-04 0.118E-03 0.767E-04
   -.383E+01 -.352E+01 -.438E+01   0.379E+01 0.338E+01 0.446E+01   0.393E-01 0.142E+00 -.261E-01   -.690E-04 -.213E-04 0.318E-05
   -.387E+01 -.366E+01 -.446E+01   0.384E+01 0.351E+01 0.452E+01   0.416E-01 0.174E+00 -.808E-02   0.688E-05 0.867E-04 -.672E-04
   0.381E+01 0.343E+01 0.439E+01   -.378E+01 -.329E+01 -.446E+01   -.258E-01 -.129E+00 0.258E-01   0.160E-04 -.165E-05 0.295E-04
   0.389E+01 0.353E+01 0.440E+01   -.385E+01 -.338E+01 -.447E+01   -.477E-01 -.153E+00 0.201E-01   -.155E-04 0.355E-05 0.332E-04
   0.543E+01 -.189E+00 -.480E+00   -.504E+01 0.269E+00 0.431E+00   -.403E+00 -.508E-01 0.103E+00   0.145E-04 0.956E-05 -.359E-04
   0.541E+01 -.128E+00 -.390E+00   -.502E+01 0.212E+00 0.353E+00   -.400E+00 -.626E-01 0.817E-01   0.488E-04 0.383E-04 -.680E-05
   -.524E+01 0.781E-02 0.434E+00   0.486E+01 -.953E-01 -.385E+00   0.367E+00 0.862E-01 -.932E-01   -.453E-04 0.116E-04 0.550E-04
   -.543E+01 0.217E+00 0.434E+00   0.504E+01 -.298E+00 -.392E+00   0.405E+00 0.446E-01 -.899E-01   -.836E-04 -.505E-04 0.284E-04
   -.235E+01 0.269E+01 -.162E+01   0.254E+01 -.252E+01 0.173E+01   -.175E+00 -.206E+00 -.593E-01   -.146E-04 0.566E-04 0.370E-04
   -.249E+01 0.273E+01 -.129E+01   0.266E+01 -.255E+01 0.142E+01   -.146E+00 -.218E+00 -.114E+00   0.124E-04 0.673E-04 -.348E-04
   0.237E+01 -.279E+01 0.142E+01   -.255E+01 0.261E+01 -.154E+01   0.169E+00 0.215E+00 0.893E-01   0.582E-04 0.226E-04 0.445E-05
   0.247E+01 -.275E+01 0.139E+01   -.263E+01 0.257E+01 -.152E+01   0.136E+00 0.214E+00 0.102E+00   -.889E-06 -.971E-04 -.764E-05
   -.105E+01 -.499E+01 0.344E+01   0.537E+00 0.481E+01 -.327E+01   0.546E+00 0.243E+00 -.146E+00   0.325E-04 0.758E-06 0.614E-04
   -.106E+01 -.496E+01 0.336E+01   0.547E+00 0.478E+01 -.322E+01   0.541E+00 0.250E+00 -.132E+00   -.345E-05 0.707E-05 -.465E-04
   0.101E+01 0.496E+01 -.342E+01   -.505E+00 -.477E+01 0.326E+01   -.534E+00 -.249E+00 0.146E+00   0.123E-04 0.434E-05 0.662E-05
   0.953E+00 0.502E+01 -.352E+01   -.459E+00 -.484E+01 0.336E+01   -.512E+00 -.241E+00 0.156E+00   -.118E-04 -.134E-04 0.801E-05
   -.291E+01 -.814E+00 0.459E+01   0.296E+01 0.840E+00 -.410E+01   -.439E-01 0.207E-01 -.511E+00   -.547E-04 -.830E-04 -.569E-04
   -.272E+01 -.928E+00 0.446E+01   0.278E+01 0.945E+00 -.398E+01   -.742E-01 0.365E-01 -.481E+00   -.538E-04 -.253E-04 0.305E-04
   0.284E+01 0.902E+00 -.458E+01   -.290E+01 -.925E+00 0.408E+01   0.549E-01 -.321E-01 0.511E+00   0.203E-04 -.181E-04 -.381E-04
   0.285E+01 0.900E+00 -.458E+01   -.290E+01 -.919E+00 0.409E+01   0.502E-01 -.345E-01 0.515E+00   0.443E-04 0.699E-04 -.866E-05
   0.275E+02 -.996E+01 -.502E+01   -.300E+02 0.119E+02 0.519E+01   0.255E+01 -.196E+01 -.180E+00   0.122E-03 0.365E-03 0.471E-03
   0.279E+02 -.101E+02 -.495E+01   -.304E+02 0.120E+02 0.510E+01   0.251E+01 -.191E+01 -.129E+00   -.185E-03 0.200E-03 0.270E-03
   -.274E+02 0.100E+02 0.494E+01   0.300E+02 -.119E+02 -.512E+01   -.260E+01 0.197E+01 0.145E+00   -.771E-05 -.353E-03 -.711E-03
   -.277E+02 0.107E+02 0.473E+01   0.302E+02 -.125E+02 -.489E+01   -.255E+01 0.180E+01 0.159E+00   -.307E-03 -.818E-03 0.589E-04
   -.119E+02 -.929E+01 -.122E+02   0.130E+02 0.942E+01 0.134E+02   -.109E+01 -.219E+00 -.113E+01   -.453E-03 -.576E-03 -.642E-03
   -.124E+02 -.919E+01 -.124E+02   0.135E+02 0.935E+01 0.135E+02   -.108E+01 -.223E+00 -.108E+01   0.201E-03 -.195E-03 0.590E-04
   0.119E+02 0.983E+01 0.126E+02   -.130E+02 -.993E+01 -.138E+02   0.115E+01 0.767E-01 0.102E+01   0.630E-03 -.508E-03 -.282E-03
   0.123E+02 0.931E+01 0.122E+02   -.134E+02 -.945E+01 -.134E+02   0.107E+01 0.208E+00 0.114E+01   0.985E-05 0.308E-03 0.627E-03
   0.156E+02 0.441E+00 -.100E+02   -.155E+02 -.324E+00 0.948E+01   -.134E+00 -.108E+00 0.556E+00   0.817E-03 0.127E-03 -.792E-03
   0.156E+02 0.998E+00 -.991E+01   -.156E+02 -.832E+00 0.942E+01   -.146E+00 -.228E+00 0.519E+00   0.517E-03 -.653E-03 -.533E-03
   -.155E+02 -.604E+00 0.100E+02   0.154E+02 0.445E+00 -.953E+01   0.635E-01 0.187E+00 -.540E+00   -.152E-02 0.106E-03 0.505E-03
   -.157E+02 -.117E+01 0.102E+02   0.156E+02 0.100E+01 -.964E+01   0.144E+00 0.255E+00 -.550E+00   -.253E-03 0.140E-02 0.487E-03
   0.722E+02 0.479E+02 0.637E+02   -.734E+02 -.503E+02 -.648E+02   0.119E+01 0.247E+01 0.110E+01   -.536E-03 -.108E-02 0.850E-04
   0.721E+02 0.476E+02 0.637E+02   -.732E+02 -.500E+02 -.648E+02   0.120E+01 0.252E+01 0.112E+01   -.999E-03 -.903E-03 -.876E-05
   -.724E+02 -.480E+02 -.642E+02   0.735E+02 0.504E+02 0.652E+02   -.115E+01 -.246E+01 -.108E+01   0.102E-02 0.145E-02 0.124E-04
   -.723E+02 -.480E+02 -.641E+02   0.734E+02 0.505E+02 0.652E+02   -.117E+01 -.247E+01 -.105E+01   0.586E-03 0.128E-02 0.812E-03
   0.421E+02 0.538E+01 -.756E+02   -.428E+02 -.534E+01 0.787E+02   0.686E+00 -.863E-01 -.316E+01   -.538E-03 0.528E-03 0.897E-03
   0.421E+02 0.523E+01 -.750E+02   -.428E+02 -.519E+01 0.782E+02   0.710E+00 -.764E-01 -.324E+01   -.215E-03 0.302E-03 0.199E-03
   -.421E+02 -.533E+01 0.756E+02   0.428E+02 0.529E+01 -.788E+02   -.705E+00 0.970E-01 0.316E+01   -.156E-03 -.831E-03 -.111E-02
   -.422E+02 -.511E+01 0.756E+02   0.429E+02 0.509E+01 -.787E+02   -.682E+00 0.356E-01 0.315E+01   0.196E-03 -.117E-02 -.457E-03
   0.478E+02 -.975E+02 0.268E+02   -.486E+02 0.995E+02 -.284E+02   0.788E+00 -.194E+01 0.158E+01   0.206E-04 0.138E-03 0.784E-04
   0.479E+02 -.979E+02 0.269E+02   -.487E+02 0.998E+02 -.285E+02   0.804E+00 -.186E+01 0.160E+01   0.121E-03 0.117E-02 0.240E-03
   -.478E+02 0.973E+02 -.267E+02   0.486E+02 -.993E+02 0.283E+02   -.806E+00 0.197E+01 -.161E+01   -.353E-03 -.370E-03 0.609E-04
   -.478E+02 0.981E+02 -.269E+02   0.486E+02 -.100E+03 0.285E+02   -.803E+00 0.185E+01 -.157E+01   -.503E-04 -.668E-03 -.297E-03
   -.582E+01 0.598E+02 0.529E+02   0.586E+01 -.641E+02 -.565E+02   -.596E-01 0.427E+01 0.363E+01   0.120E-02 0.165E-03 -.187E-03
   -.550E+01 0.597E+02 0.530E+02   0.554E+01 -.640E+02 -.566E+02   -.725E-01 0.426E+01 0.361E+01   0.997E-03 0.919E-04 -.956E-04
   0.524E+01 -.597E+02 -.530E+02   -.526E+01 0.640E+02 0.565E+02   0.649E-01 -.426E+01 -.360E+01   -.359E-03 -.204E-03 0.997E-04
   0.544E+01 -.598E+02 -.531E+02   -.549E+01 0.641E+02 0.567E+02   0.739E-01 -.427E+01 -.360E+01   -.117E-02 -.146E-03 0.649E-03
   -.914E+02 0.455E+02 0.323E+02   0.936E+02 -.471E+02 -.337E+02   -.212E+01 0.165E+01 0.139E+01   -.106E-02 -.158E-02 -.296E-03
   -.916E+02 0.456E+02 0.321E+02   0.937E+02 -.472E+02 -.335E+02   -.211E+01 0.165E+01 0.137E+01   -.322E-03 -.463E-03 0.599E-03
   0.922E+02 -.458E+02 -.325E+02   -.943E+02 0.474E+02 0.339E+02   0.204E+01 -.158E+01 -.134E+01   0.540E-03 0.406E-03 0.229E-03
   0.916E+02 -.455E+02 -.321E+02   -.937E+02 0.471E+02 0.335E+02   0.212E+01 -.163E+01 -.139E+01   0.350E-03 0.611E-03 -.194E-03
   0.504E+01 0.578E+01 -.102E+03   -.475E+01 -.612E+01 0.105E+03   -.256E+00 0.370E+00 -.323E+01   -.828E-03 -.322E-03 0.116E-02
   0.470E+01 0.557E+01 -.102E+03   -.441E+01 -.590E+01 0.105E+03   -.245E+00 0.330E+00 -.325E+01   0.567E-03 -.704E-04 0.108E-02
   -.508E+01 -.521E+01 0.102E+03   0.479E+01 0.554E+01 -.105E+03   0.250E+00 -.337E+00 0.328E+01   0.104E-02 -.144E-03 -.133E-02
   -.486E+01 -.570E+01 0.102E+03   0.458E+01 0.602E+01 -.105E+03   0.249E+00 -.317E+00 0.319E+01   -.222E-03 0.482E-03 -.132E-02
   -.785E+01 -.916E+02 0.994E+01   0.719E+01 0.945E+02 -.106E+02   0.678E+00 -.283E+01 0.623E+00   0.150E-03 0.348E-03 0.456E-03
   -.754E+01 -.914E+02 0.100E+02   0.688E+01 0.942E+02 -.107E+02   0.667E+00 -.284E+01 0.654E+00   -.314E-03 -.318E-03 -.131E-03
   0.776E+01 0.914E+02 -.999E+01   -.710E+01 -.943E+02 0.106E+02   -.682E+00 0.283E+01 -.642E+00   0.687E-03 0.586E-03 -.222E-03
   0.766E+01 0.911E+02 -.971E+01   -.699E+01 -.940E+02 0.104E+02   -.676E+00 0.290E+01 -.664E+00   0.360E-03 -.404E-03 -.558E-03
   0.211E+02 0.808E+00 -.933E+02   -.218E+02 -.111E+01 0.964E+02   0.661E+00 0.296E+00 -.304E+01   0.500E-03 -.517E-03 0.181E-03
   0.211E+02 0.956E+00 -.931E+02   -.217E+02 -.125E+01 0.961E+02   0.666E+00 0.299E+00 -.310E+01   -.304E-04 -.133E-02 0.328E-03
   -.209E+02 -.862E+00 0.935E+02   0.215E+02 0.118E+01 -.966E+02   -.617E+00 -.318E+00 0.304E+01   -.285E-03 0.448E-03 -.791E-03
   -.212E+02 -.127E+01 0.932E+02   0.218E+02 0.158E+01 -.963E+02   -.663E+00 -.307E+00 0.308E+01   0.322E-03 0.177E-02 -.284E-03
   0.794E+01 -.933E+02 0.527E+01   -.733E+01 0.961E+02 -.572E+01   -.649E+00 -.280E+01 0.460E+00   0.722E-03 -.369E-03 -.821E-03
   0.784E+01 -.931E+02 0.520E+01   -.722E+01 0.959E+02 -.565E+01   -.655E+00 -.284E+01 0.495E+00   0.111E-02 0.920E-04 -.115E-03
   -.787E+01 0.937E+02 -.543E+01   0.726E+01 -.965E+02 0.587E+01   0.649E+00 0.274E+01 -.453E+00   -.897E-03 -.983E-04 0.760E-03
   -.757E+01 0.935E+02 -.521E+01   0.696E+01 -.963E+02 0.567E+01   0.656E+00 0.279E+01 -.488E+00   -.176E-02 -.448E-03 0.354E-03
   -.801E+02 0.573E+02 0.435E+02   0.816E+02 -.584E+02 -.446E+02   -.147E+01 0.105E+01 0.106E+01   0.977E-03 0.658E-03 -.657E-05
   -.796E+02 0.572E+02 0.431E+02   0.810E+02 -.584E+02 -.441E+02   -.150E+01 0.108E+01 0.109E+01   0.289E-03 0.778E-03 0.841E-03
   0.799E+02 -.570E+02 -.431E+02   -.813E+02 0.582E+02 0.442E+02   0.151E+01 -.106E+01 -.107E+01   -.678E-03 -.681E-03 -.346E-03
   0.798E+02 -.575E+02 -.431E+02   -.813E+02 0.586E+02 0.442E+02   0.148E+01 -.108E+01 -.109E+01   -.225E-03 0.496E-03 -.587E-03
   0.914E+02 0.192E+02 0.438E+02   -.934E+02 -.191E+02 -.458E+02   0.193E+01 -.741E-01 0.204E+01   -.558E-03 -.539E-03 -.550E-03
   0.908E+02 0.190E+02 0.436E+02   -.928E+02 -.190E+02 -.456E+02   0.200E+01 -.428E-01 0.204E+01   0.103E-03 -.545E-03 -.344E-03
   -.915E+02 -.193E+02 -.440E+02   0.934E+02 0.193E+02 0.460E+02   -.189E+01 0.743E-01 -.202E+01   -.632E-03 0.500E-03 0.824E-03
   -.911E+02 -.193E+02 -.435E+02   0.930E+02 0.193E+02 0.456E+02   -.196E+01 0.446E-01 -.206E+01   0.250E-03 0.103E-02 0.372E-04
 -----------------------------------------------------------------------------------------------
   0.221E-01 0.551E-01 -.585E-01   0.426E-13 0.178E-13 0.711E-14   -.208E-01 -.529E-01 0.616E-01   -.529E-03 -.408E-03 -.529E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92758      5.45820      8.32184        -0.018522     -0.012064      0.027370
      6.15268     11.36241      6.91327        -0.030628     -0.006695      0.026041
      7.97499      0.40234     -2.16704         0.031132      0.003720     -0.027284
      9.19957      6.31002     -3.57887         0.018842      0.006011     -0.021127
      5.09213      2.80279     -1.22192         0.001234      0.011333      0.024431
      6.31505      8.71967     -2.63395         0.001767     -0.004916      0.025400
      7.81841      3.04786      7.37557        -0.003125     -0.016282     -0.021317
      9.03185      8.95325      5.96614         0.004278      0.002859     -0.019056
     10.28583      2.83543     -1.12056        -0.002456      0.001449      0.045476
     11.50736      8.73678     -2.53039         0.005169      0.019069      0.047341
      2.61603      3.01269      7.27687         0.005115      0.010988     -0.038056
      3.84205      8.92787      5.86257        -0.008232     -0.003488     -0.044755
      0.52091      0.94715      9.13239        -0.011723      0.028761      0.053885
      1.74179      6.85925      7.72379        -0.010763      0.021100      0.044199
     12.39218      4.89861     -2.98185        -0.010019     -0.001242     -0.044238
     13.60581     10.81854     -4.38733         0.012727     -0.036409     -0.047949
      8.38050      1.71927      4.74307         0.008876     -0.032354      0.049239
      9.60054      7.62568      3.34575         0.027253     -0.035213      0.019610
      4.52067      4.12613      1.40326        -0.009889      0.040296     -0.031375
      5.75231     10.03282     -0.00465        -0.029320      0.030386     -0.026583
      4.36102      1.65881      4.26935         0.037131      0.068411      0.014439
      5.58414      7.57492      2.85672         0.028452      0.063464      0.011688
      8.54071      4.18586      1.88590        -0.024761     -0.063207     -0.012350
      9.75793     10.10512      0.47156        -0.017454     -0.067596     -0.000731
     10.96307      4.16841      5.69754         0.004702      0.046579     -0.019731
     12.19326     10.07717      4.28405        -0.009470      0.053566     -0.001084
      1.93788      1.68938      0.45571        -0.001820     -0.055532      0.015688
      3.15777      7.59989     -0.95801        -0.001391     -0.053460      0.020992
      3.61853      5.60466      4.48149         0.042328     -0.060523     -0.008833
      4.83744     11.51536      3.07030         0.011220     -0.054258      0.021484
      9.28900      0.24638      1.67580        -0.035977      0.053966     -0.030445
     10.51020      6.15791      0.26327        -0.042392     -0.003238      0.000381
      7.28450      5.64906      5.11461        -0.013654     -0.092175      0.054446
      8.50358     11.55629      3.70130         0.016738     -0.056717      0.097795
      5.62149      0.20819      1.04462         0.030779     -0.024237     -0.136862
      6.84355      6.11318     -0.36855        -0.006984      0.071739     -0.063055
      2.73370      4.08862     10.08939        -0.048656      0.009340     -0.001253
      3.95467     10.00049      8.67808        -0.068368     -0.062341      0.023103
     10.17633      1.76169     -3.93232        -0.033748      0.028639     -0.024038
     11.39265      7.67022     -5.34462         0.065269      0.092251     -0.018178
      2.76650      4.26810      3.19851         0.028335      0.047625      0.017006
      3.98844     10.17528      1.78676         0.033105      0.089999      0.034008
     10.13631      1.58393      2.95851        -0.007557     -0.048490     -0.003516
     11.36066      7.49441      1.54365        -0.020565     -0.051750      0.010881
      3.18741      5.32427      6.43661         0.009518     -0.049282      0.001195
      4.40443     11.23541      5.02855         0.029640     -0.042571     -0.051708
      9.72337      0.52782     -0.27879        -0.026285      0.055619     -0.000153
     10.94119      6.44141     -1.69160        -0.001724      0.011299     -0.009257
      2.21493      1.60914      5.32162        -0.013295     -0.018811     -0.016026
      3.43545      7.51573      3.90636        -0.006605      0.031033     -0.005697
     10.69053      4.24180      0.83536         0.004632      0.037365     -0.002835
     11.91133     10.15567     -0.57629         0.001587     -0.037394      0.024948
      5.61232      4.80644      4.02849        -0.014431     -0.001166      0.073819
      6.83111     10.71857      2.61911        -0.028858     -0.029269      0.046275
      7.29334      1.04481      2.12587         0.039526      0.025345     -0.049694
      8.51528      6.95287      0.71333         0.026366      0.027451     -0.037621
      8.73912      4.45996      4.29808         0.011629      0.041658     -0.008200
      9.95731     10.36554      2.88751         0.005707      0.036842     -0.014767
      4.17002      1.39472      1.85534        -0.067748      0.007405      0.040549
      5.39044      7.30440      0.44664        -0.016509     -0.035342      0.002406
      7.13069      5.38086      7.11485         0.027226      0.029037     -0.055971
      8.34732     11.29339      5.70297         0.043183      0.005626     -0.062968
      5.77613      0.46754     -0.95923        -0.032190     -0.016366      0.088706
      6.99849      6.37676     -2.36796        -0.034454     -0.003686      0.027333
      6.17972      1.70034      5.96692         0.012767      0.029522     -0.024484
      7.39861      7.61390      4.55555         0.010983      0.018311     -0.007638
      6.72540      4.14905      0.19021        -0.017560     -0.033633      0.016755
      7.94628     10.06042     -1.21960        -0.008006      0.016063     -0.002319
      2.85746      3.81213     -0.53432         0.043084     -0.006719     -0.001259
      4.08028      9.72208     -1.94372         0.048100      0.000800     -0.042743
     10.04498      2.04180      6.69160        -0.026722      0.003735      0.001775
     11.26781      7.94989      5.27786        -0.042245      0.008257      0.029009
      1.75598      0.19703     11.16137        -0.039920      0.020680      0.010253
      2.97639      6.10841      9.74603        -0.043290     -0.005809      0.037853
     11.15087      5.65534     -5.00521         0.038917     -0.061587     -0.009807
     12.37332     11.56516     -6.41276         0.042711     -0.024339     -0.033119
      4.29851      3.12187      9.15057        -0.023020     -0.070742     -0.007081
      5.51926      9.02995      7.73610        -0.049660     -0.050562      0.017074
      8.60656      2.72846     -2.99366         0.057773      0.062423     -0.005320
      9.82784      8.63985     -4.40352         0.034332      0.057834     -0.013861
      0.99413      3.47421      9.16496        -0.046853     -0.022302      0.018125
      2.21167      9.38346      7.75405         0.011100     -0.003850      0.024237
     11.91272      2.37867     -3.00935         0.073237      0.025063      0.000477
     13.13253      8.28932     -4.41829         0.021120      0.004564     -0.038817
 -----------------------------------------------------------------------------------
    total drift:                                0.000739      0.001865      0.002528


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -369.41038828 eV

  energy  without entropy=     -369.41038828  energy(sigma->0) =     -369.41038828
 
 d Force = 0.2452109E-02[ 0.223E-02, 0.268E-02]  d Energy = 0.2461745E-02-0.964E-05
 d Force =-0.4783700E-01[-0.494E-01,-0.462E-01]  d Ewald  =-0.4783752E-01 0.525E-06


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


    POTLOK:  cpu time    0.0730: real time    0.0726


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


 stress matrix after NEB project (eV)
      0.03729     -0.96039     -0.03067
     -0.96039      0.23843      0.96836
     -0.03067      0.96836     -0.34766
  FORCES: max atom, RMS     0.142358    0.061658
  FORCE total and by dimension    0.565103    0.136862
  Stress total and by dimension    1.975134    0.968363

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -369.410388  see above
  kinetic energy EKIN   =         0.018744
  kin. lattice  EKIN_LAT=         0.000000  (temperature    1.75 K)
  nose potential ES     =        -0.036132
  nose kinetic   EPS    =         0.027659
  ---------------------------------------------------
  total energy   ETOTAL =      -369.400117 eV

  maximum distance moved by ions :      0.32E-03


 mean value of Nose-termostat <S>:     0.989 mean value of <T> :     1.747
 mean temperature <T/S>/<1/S>  :     1.747

    WAVPRE:  cpu time    0.0840: real time    0.0841
 FEWALD executed in parallel
    FEWALD:  cpu time    0.0030: real time    0.0024
    GENKIN:  cpu time    0.0000: real time    0.0009

 real space projection operators:
  total allocation   :      15094.50 KBytes
  max/ min on nodes  :       3774.30       3773.13

    ORTHCH:  cpu time    0.0900: real time    0.0894
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.009
     LOOP+:  cpu time    4.1374: real time    4.1852


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


    POTLOK:  cpu time    0.0630: real time    0.0639
    SETDIJ:  cpu time    0.0060: real time    0.0054
     EDDAV:  cpu time    0.6729: real time    0.6720
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0450: real time    0.0461
    MIXING:  cpu time    0.0030: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.7929: real time    0.7935

 eigenvalue-minimisations  :   324
 total energy-change (2. order) :-0.2649202E-02  (-0.4717449E-05)
 number of electron     351.9999996 magnetization 
 augmentation part      -42.0443336 magnetization 

 Broyden mixing:
  rms(total) = 0.35939E-03    rms(broyden)= 0.35937E-03
  rms(prec ) = 0.48816E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11226.11229219
  -Hartree energ DENC   =     -3497.06370324
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.26248173
  PAW double counting   =      5791.12813185    -5406.12537025
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1248.76735822
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.41303732 eV

  energy without entropy =     -369.41303732  energy(sigma->0) =     -369.41303732


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




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


    POTLOK:  cpu time    0.0630: real time    0.0640
    SETDIJ:  cpu time    0.0060: real time    0.0054
    EDDIAG:  cpu time    0.1400: real time    0.1394
  RMM-DIIS:  cpu time    0.3429: real time    0.3437
    ORTHCH:  cpu time    0.0130: real time    0.0127
       DOS:  cpu time    0.0010: real time    0.0001
    CHARGE:  cpu time    0.0450: real time    0.0464
    MIXING:  cpu time    0.0050: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    0.6179: real time    0.6249

 eigenvalue-minimisations  :   258
 total energy-change (2. order) :-0.1096297E-04  (-0.1167780E-04)
 number of electron     351.9999996 magnetization 
 augmentation part      -42.0444320 magnetization 

 Broyden mixing:
  rms(total) = 0.18612E-03    rms(broyden)= 0.18610E-03
  rms(prec ) = 0.26992E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5321
  3.2912  2.6975  2.6975  1.5327  1.5327  1.9832  1.9832  1.6231  1.6231  1.4533
  1.4533  0.6558  0.6558  1.0564  1.0564  1.0947  0.8767  0.8767  0.9667

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11226.11229219
  -Hartree energ DENC   =     -3497.06089266
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.26234624
  PAW double counting   =      5791.12012958    -5406.11729154
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1248.77012072
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.41304828 eV

  energy without entropy =     -369.41304828  energy(sigma->0) =     -369.41304828


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




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


    POTLOK:  cpu time    0.0640: real time    0.0639
    SETDIJ:  cpu time    0.0060: real time    0.0054
    EDDIAG:  cpu time    0.1390: real time    0.1390
  RMM-DIIS:  cpu time    0.3309: real time    0.3323
    ORTHCH:  cpu time    0.0130: real time    0.0125
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0540: real time    0.0555
    MIXING:  cpu time    0.0090: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    0.6179: real time    0.6274

 eigenvalue-minimisations  :   248
 total energy-change (2. order) :-0.2414017E-05  (-0.2530991E-05)
 number of electron     351.9999996 magnetization 
 augmentation part      -42.0444463 magnetization 

 Broyden mixing:
  rms(total) = 0.15649E-03    rms(broyden)= 0.15646E-03
  rms(prec ) = 0.21657E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4781
  2.6630  2.6630  2.0384  1.8313  1.8313  1.5436  1.5436  0.8059  0.8059  1.2910
  1.2910  1.2630  0.7512  0.9246  0.9246

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11226.11229219
  -Hartree energ DENC   =     -3497.05706932
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.26198550
  PAW double counting   =      5791.12073164    -5406.11792025
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1248.77355907
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.41305070 eV

  energy without entropy =     -369.41305070  energy(sigma->0) =     -369.41305070


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




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


    POTLOK:  cpu time    0.0930: real time    0.1159
    SETDIJ:  cpu time    0.0150: real time    0.0145
    EDDIAG:  cpu time    0.1410: real time    0.1409
  RMM-DIIS:  cpu time    0.2830: real time    0.2831
    ORTHCH:  cpu time    0.0120: real time    0.0124
       DOS:  cpu time    0.0010: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.5459: real time    0.5820

 eigenvalue-minimisations  :   137
 total energy-change (2. order) :-0.6359242E-06  (-0.6267767E-06)
 number of electron     351.9999996 magnetization 
 augmentation part      -42.0444463 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11226.11229219
  -Hartree energ DENC   =     -3497.05526886
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.26184484
  PAW double counting   =      5791.12369974    -5406.12093500
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1248.77517285
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.41305133 eV

  energy without entropy =     -369.41305133  energy(sigma->0) =     -369.41305133


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




 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 -27.4164       2 -27.4172       3 -27.4120       4 -27.4137       5 -27.3331
       6 -27.3381       7 -27.3216       8 -27.3327       9 -27.3323      10 -27.3257
      11 -27.3389      12 -27.3397      13 -27.4145      14 -27.4047      15 -27.4186
      16 -27.4035      17 -27.8991      18 -27.8954      19 -27.8918      20 -27.8883
      21 -27.6373      22 -27.6286      23 -27.6287      24 -27.6303      25 -27.4158
      26 -27.4140      27 -27.4239      28 -27.4091      29 -88.1335      30 -88.1433
      31 -88.1372      32 -88.1299      33 -88.3542      34 -88.3468      35 -88.3576
      36 -88.3435      37 -87.9727      38 -87.9771      39 -87.9698      40 -87.9686
      41 -88.6264      42 -88.6320      43 -88.6347      44 -88.6232      45 -88.5793
      46 -88.5835      47 -88.5777      48 -88.5742      49 -88.5107      50 -88.5014
      51 -88.4947      52 -88.5051      53 -89.7429      54 -89.7543      55 -89.7568
      56 -89.7387      57 -88.8704      58 -88.8647      59 -88.8844      60 -88.8612
      61 -88.7320      62 -88.7209      63 -88.7274      64 -88.7202      65 -88.8395
      66 -88.8546      67 -88.8413      68 -88.8456      69 -88.4397      70 -88.4318
      71 -88.4296      72 -88.4289      73 -88.3466      74 -88.3338      75 -88.3442
      76 -88.3350      77 -88.4174      78 -88.4232      79 -88.4067      80 -88.4117
      81 -88.4465      82 -88.4468      83 -88.4580      84 -88.4373
 
 
 
 E-fermi :   1.9703     XC(G=0):  -8.1275     alpha+bet : -8.9960


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.6265      2.00000
      2     -13.5810      2.00000
      3     -13.5747      2.00000
      4     -13.5585      2.00000
      5     -12.9656      2.00000
      6     -12.9638      2.00000
      7     -12.9360      2.00000
      8     -12.9288      2.00000
      9     -12.9267      2.00000
     10     -12.9140      2.00000
     11     -12.9043      2.00000
     12     -12.8702      2.00000
     13     -10.8448      2.00000
     14     -10.8404      2.00000
     15     -10.8306      2.00000
     16     -10.8030      2.00000
     17     -10.5191      2.00000
     18     -10.4799      2.00000
     19     -10.4468      2.00000
     20     -10.4324      2.00000
     21     -10.4211      2.00000
     22     -10.3991      2.00000
     23     -10.3121      2.00000
     24     -10.2907      2.00000
     25     -10.2589      2.00000
     26     -10.2417      2.00000
     27     -10.2257      2.00000
     28     -10.2232      2.00000
     29     -10.2108      2.00000
     30     -10.1795      2.00000
     31     -10.0673      2.00000
     32     -10.0639      2.00000
     33     -10.0335      2.00000
     34     -10.0233      2.00000
     35     -10.0163      2.00000
     36     -10.0101      2.00000
     37      -9.9691      2.00000
     38      -9.9602      2.00000
     39      -9.9425      2.00000
     40      -9.9279      2.00000
     41      -9.9174      2.00000
     42      -9.9121      2.00000
     43      -9.8638      2.00000
     44      -9.8390      2.00000
     45      -6.7638      2.00000
     46      -6.7470      2.00000
     47      -6.7337      2.00000
     48      -6.5506      2.00000
     49      -6.1675      2.00000
     50      -5.7997      2.00000
     51      -5.7049      2.00000
     52      -5.6927      2.00000
     53      -5.6901      2.00000
     54      -5.6754      2.00000
     55      -5.6041      2.00000
     56      -5.5196      2.00000
     57      -3.8897      2.00000
     58      -3.8382      2.00000
     59      -3.8223      2.00000
     60      -3.7026      2.00000
     61      -3.4381      2.00000
     62      -3.2640      2.00000
     63      -3.2396      2.00000
     64      -3.1907      2.00000
     65      -3.1865      2.00000
     66      -3.0851      2.00000
     67      -3.0562      2.00000
     68      -3.0045      2.00000
     69      -2.9729      2.00000
     70      -2.8790      2.00000
     71      -2.8604      2.00000
     72      -2.7729      2.00000
     73      -2.7659      2.00000
     74      -2.7599      2.00000
     75      -2.6744      2.00000
     76      -2.6738      2.00000
     77      -2.6533      2.00000
     78      -2.5803      2.00000
     79      -2.5538      2.00000
     80      -2.5150      2.00000
     81      -2.4668      2.00000
     82      -2.4288      2.00000
     83      -2.4119      2.00000
     84      -2.3747      2.00000
     85      -2.3607      2.00000
     86      -2.3018      2.00000
     87      -2.2626      2.00000
     88      -2.2122      2.00000
     89      -2.2084      2.00000
     90      -2.0789      2.00000
     91      -2.0341      2.00000
     92      -2.0250      2.00000
     93      -1.1124      2.00000
     94      -1.0415      2.00000
     95      -0.8556      2.00000
     96      -0.8276      2.00000
     97      -0.7562      2.00000
     98      -0.7250      2.00000
     99      -0.7118      2.00000
    100      -0.6488      2.00000
    101      -0.6461      2.00000
    102      -0.6432      2.00000
    103      -0.5846      2.00000
    104      -0.4753      2.00000
    105      -0.4626      2.00000
    106      -0.4319      2.00000
    107      -0.3946      2.00000
    108      -0.3507      2.00000
    109      -0.3090      2.00000
    110      -0.2978      2.00000
    111      -0.2805      2.00000
    112      -0.1635      2.00000
    113      -0.1594      2.00000
    114      -0.1543      2.00000
    115      -0.1156      2.00000
    116      -0.0657      2.00000
    117      -0.0616      2.00000
    118      -0.0323      2.00000
    119      -0.0236      2.00000
    120      -0.0141      2.00000
    121       0.0577      2.00000
    122       0.0592      2.00000
    123       0.1562      2.00000
    124       0.1990      2.00000
    125       0.2007      2.00000
    126       0.2026      2.00000
    127       0.2707      2.00000
    128       0.2881      2.00000
    129       0.2916      2.00000
    130       0.3192      2.00000
    131       0.3423      2.00000
    132       0.3897      2.00000
    133       0.3987      2.00000
    134       0.4223      2.00000
    135       0.4690      2.00000
    136       0.4964      2.00000
    137       0.5128      2.00000
    138       0.5381      2.00000
    139       0.5392      2.00000
    140       0.5808      2.00000
    141       0.6000      2.00000
    142       0.6154      2.00000
    143       0.6632      2.00000
    144       0.6734      2.00000
    145       0.7054      2.00000
    146       0.7463      2.00000
    147       0.7672      2.00000
    148       0.7875      2.00000
    149       0.8034      2.00000
    150       0.8328      2.00000
    151       0.8888      2.00000
    152       0.9054      2.00000
    153       0.9558      2.00000
    154       1.0042      2.00000
    155       1.0227      2.00000
    156       1.0329      2.00000
    157       1.0389      2.00000
    158       1.0860      2.00000
    159       1.0967      2.00000
    160       1.0995      2.00000
    161       1.1248      2.00000
    162       1.1900      2.00000
    163       1.2097      2.00000
    164       1.2324      2.00000
    165       1.2848      2.00000
    166       1.3085      2.00000
    167       1.3376      2.00000
    168       1.3497      2.00000
    169       1.3847      2.00000
    170       1.4059      2.00000
    171       1.4467      2.00000
    172       1.5464      2.00000
    173       1.5603      2.00000
    174       1.5722      2.00000
    175       1.6849      2.00000
    176       1.7098      2.00000
    177       4.2226      0.00000
    178       4.2526      0.00000
    179       4.3861      0.00000
    180       4.5799      0.00000
    181       4.5975      0.00000
    182       4.6178      0.00000
    183       4.6441      0.00000
    184       4.9092      0.00000
    185       4.9446      0.00000
    186       5.0154      0.00000
    187       5.0382      0.00000
    188       5.1868      0.00000
    189       5.2124      0.00000
    190       5.2187      0.00000
    191       5.3449      0.00000
    192       5.3558      0.00000
    193       5.3614      0.00000
    194       5.5974      0.00000
    195       5.6033      0.00000
    196       5.6331      0.00000
    197       5.6883      0.00000
    198       5.8070      0.00000
    199       5.8238      0.00000
    200       5.8393      0.00000
    201       5.9417      0.00000
    202       5.9479      0.00000
    203       5.9669      0.00000
    204       5.9936      0.00000
    205       6.0044      0.00000
    206       6.1221      0.00000
    207       6.1397      0.00000
    208       6.1946      0.00000
    209       6.2396      0.00000
    210       6.2654      0.00000
    211       6.4253      0.00000
    212       6.4372      0.00000
    213       6.4781      0.00000
    214       6.5203      0.00000
    215       6.5522      0.00000
    216       6.6366      0.00000
    217       6.6477      0.00000
    218       6.8089      0.00000
    219       6.8451      0.00000
    220       6.9044      0.00000
    221       6.9329      0.00000
    222       6.9798      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  -0.061  -0.028  -0.000  -0.032
 -0.061   0.007   0.004  -0.000   0.004
 -0.028   0.004   0.046   0.000  -0.003
 -0.000  -0.000   0.000   0.057  -0.015
 -0.032   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   0.148   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   0.135   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   0.129   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   0.213
 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        0.978   1.372   0.000   2.351
 30        0.979   1.370   0.000   2.349
 31        0.978   1.373   0.000   2.351
 32        0.978   1.372   0.000   2.350
 33        0.978   1.368   0.000   2.346
 34        0.978   1.369   0.000   2.347
 35        0.978   1.369   0.000   2.347
 36        0.978   1.370   0.000   2.348
 37        0.971   1.367   0.000   2.338
 38        0.971   1.366   0.000   2.337
 39        0.971   1.368   0.000   2.338
 40        0.971   1.367   0.000   2.338
 41        1.343   2.413   0.000   3.755
 42        1.343   2.410   0.000   3.753
 43        1.343   2.413   0.000   3.756
 44        1.343   2.412   0.000   3.755
 45        1.336   2.437   0.000   3.774
 46        1.336   2.436   0.000   3.773
 47        1.336   2.438   0.000   3.774
 48        1.336   2.438   0.000   3.774
 49        1.348   2.415   0.000   3.764
 50        1.348   2.416   0.000   3.765
 51        1.348   2.415   0.000   3.763
 52        1.348   2.416   0.000   3.765
 53        1.366   2.337   0.000   3.703
 54        1.365   2.339   0.000   3.704
 55        1.365   2.339   0.000   3.705
 56        1.365   2.339   0.000   3.704
 57        1.340   2.414   0.000   3.754
 58        1.340   2.413   0.000   3.753
 59        1.340   2.417   0.000   3.756
 60        1.340   2.414   0.000   3.754
 61        1.339   2.424   0.000   3.763
 62        1.339   2.424   0.000   3.762
 63        1.339   2.423   0.000   3.762
 64        1.339   2.424   0.000   3.763
 65        1.339   2.425   0.000   3.764
 66        1.339   2.425   0.000   3.764
 67        1.339   2.426   0.000   3.764
 68        1.339   2.425   0.000   3.763
 69        1.333   2.433   0.000   3.766
 70        1.333   2.431   0.000   3.765
 71        1.333   2.433   0.000   3.766
 72        1.333   2.432   0.000   3.765
 73        1.336   2.441   0.000   3.777
 74        1.336   2.440   0.000   3.776
 75        1.336   2.442   0.000   3.778
 76        1.336   2.440   0.000   3.776
 77        1.343   2.420   0.000   3.763
 78        1.343   2.419   0.000   3.762
 79        1.343   2.419   0.000   3.762
 80        1.343   2.419   0.000   3.762
 81        1.338   2.419   0.000   3.757
 82        1.338   2.417   0.000   3.756
 83        1.338   2.420   0.000   3.758
 84        1.338   2.417   0.000   3.756
------------------------------------------------
tot       72.859 126.424   0.000 199.283
 
    CHARGE:  cpu time    0.0450: real time    0.0434
    FORLOC:  cpu time    0.0350: real time    0.0349
    FORNL :  cpu time    0.2840: real time    0.2847
    STRESS:  cpu time    0.8459: real time    0.8463
    FORCOR:  cpu time    0.0980: real time    0.0973
    FORHAR:  cpu time    0.0480: real time    0.0477
    MIXING:  cpu time    0.0040: real time    0.0041
    OFIELD:  cpu time    0.0000: real time    0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   285.36422   285.36422   285.36422
  Ewald   -4112.54791 -3689.51981 -3424.12392    36.46296   -34.36010    34.86475
  Hartree  1059.02587  1210.00686  1228.01804    61.67505   -61.53117    35.71950
  E(xc)   -1200.69856 -1199.80649 -1199.26832    -0.11693     0.03947     0.32109
  Local   -3362.83448 -3901.70979 -4149.86833  -108.33648   111.17714   -71.07338
  n-local  3883.03313  3905.41354  3920.20484    -0.03520    -1.66855    -3.86629
  augment  -883.27069  -881.05400  -878.41442    -0.85844     1.32705    -0.12987
  Kinetic  4331.91435  4271.40069  4217.95664    10.31356   -14.01299     4.19621
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.01408     0.09521    -0.13124    -0.89549     0.97085     0.03202
  in kB      -0.01287     0.08703    -0.11997    -0.81858     0.88747     0.02927
  external pressure =       -0.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =     -0.00 kB
  Total+kin.    -0.005       0.104      -0.108      -0.818       0.885       0.028

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

  length of vectors
    12.842161790 12.395780402 12.642232095     0.086860435  0.084766209  0.087346551


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.568E+01 -.465E+01 0.956E+00   0.525E+01 0.427E+01 -.935E+00   0.415E+00 0.366E+00 0.648E-02   0.620E-04 -.272E-04 -.211E-04
   -.555E+01 -.464E+01 0.937E+00   0.513E+01 0.426E+01 -.926E+00   0.383E+00 0.379E+00 0.150E-01   0.880E-04 -.361E-05 -.465E-04
   0.559E+01 0.472E+01 -.963E+00   -.517E+01 -.432E+01 0.941E+00   -.388E+00 -.392E+00 -.548E-02   -.177E-04 0.400E-04 0.333E-04
   0.569E+01 0.471E+01 -.998E+00   -.526E+01 -.432E+01 0.982E+00   -.408E+00 -.386E+00 -.370E-02   -.557E-04 0.499E-04 0.789E-04
   -.470E+01 0.136E+01 0.879E+00   0.450E+01 -.149E+01 -.113E+01   0.207E+00 0.139E+00 0.273E+00   0.132E-03 -.236E-04 -.435E-04
   -.475E+01 0.147E+01 0.900E+00   0.453E+01 -.159E+01 -.114E+01   0.218E+00 0.111E+00 0.262E+00   0.104E-03 -.235E-04 0.737E-04
   0.478E+01 -.136E+01 -.845E+00   -.456E+01 0.147E+01 0.109E+01   -.227E+00 -.135E+00 -.264E+00   -.670E-04 -.288E-04 0.198E-04
   0.466E+01 -.147E+01 -.911E+00   -.445E+01 0.159E+01 0.115E+01   -.207E+00 -.118E+00 -.259E+00   -.338E-04 0.206E-04 0.137E-04
   -.384E+01 -.351E+01 -.435E+01   0.380E+01 0.338E+01 0.442E+01   0.417E-01 0.141E+00 -.331E-01   -.924E-04 -.842E-05 0.555E-04
   -.389E+01 -.368E+01 -.444E+01   0.385E+01 0.353E+01 0.449E+01   0.444E-01 0.179E+00 -.124E-01   -.300E-04 0.340E-04 0.597E-04
   0.381E+01 0.342E+01 0.436E+01   -.378E+01 -.328E+01 -.443E+01   -.259E-01 -.126E+00 0.324E-01   0.240E-04 -.270E-04 -.525E-04
   0.391E+01 0.353E+01 0.437E+01   -.387E+01 -.338E+01 -.443E+01   -.515E-01 -.154E+00 0.261E-01   -.197E-04 -.305E-04 -.791E-04
   0.545E+01 -.194E+00 -.461E+00   -.505E+01 0.274E+00 0.414E+00   -.406E+00 -.500E-01 0.993E-01   -.384E-04 -.107E-04 -.632E-04
   0.542E+01 -.125E+00 -.355E+00   -.503E+01 0.209E+00 0.321E+00   -.402E+00 -.636E-01 0.743E-01   -.461E-04 0.976E-05 -.629E-04
   -.523E+01 -.157E-01 0.405E+00   0.485E+01 -.729E-01 -.358E+00   0.365E+00 0.909E-01 -.875E-01   -.256E-04 0.707E-04 0.751E-04
   -.545E+01 0.228E+00 0.406E+00   0.505E+01 -.309E+00 -.368E+00   0.408E+00 0.425E-01 -.837E-01   -.227E-04 -.882E-06 0.401E-04
   -.234E+01 0.268E+01 -.166E+01   0.252E+01 -.251E+01 0.176E+01   -.178E+00 -.205E+00 -.532E-01   -.469E-04 -.387E-05 -.237E-04
   -.250E+01 0.272E+01 -.126E+01   0.267E+01 -.254E+01 0.140E+01   -.145E+00 -.218E+00 -.117E+00   -.286E-04 0.480E-05 -.865E-04
   0.236E+01 -.279E+01 0.141E+01   -.254E+01 0.262E+01 -.153E+01   0.172E+00 0.215E+00 0.884E-01   0.966E-04 0.456E-04 0.372E-04
   0.247E+01 -.275E+01 0.138E+01   -.264E+01 0.256E+01 -.151E+01   0.133E+00 0.214E+00 0.103E+00   0.638E-04 -.576E-04 0.325E-04
   -.104E+01 -.498E+01 0.344E+01   0.535E+00 0.480E+01 -.327E+01   0.545E+00 0.244E+00 -.150E+00   0.354E-04 -.223E-04 0.708E-04
   -.106E+01 -.495E+01 0.335E+01   0.547E+00 0.476E+01 -.321E+01   0.538E+00 0.252E+00 -.134E+00   -.533E-05 0.173E-04 -.299E-04
   0.101E+01 0.494E+01 -.342E+01   -.498E+00 -.475E+01 0.326E+01   -.531E+00 -.251E+00 0.150E+00   0.204E-04 0.479E-05 -.464E-04
   0.935E+00 0.501E+01 -.354E+01   -.443E+00 -.484E+01 0.338E+01   -.505E+00 -.241E+00 0.162E+00   -.843E-05 -.570E-04 -.322E-04
   -.292E+01 -.779E+00 0.460E+01   0.297E+01 0.808E+00 -.411E+01   -.427E-01 0.136E-01 -.511E+00   -.441E-04 0.168E-04 -.456E-04
   -.269E+01 -.913E+00 0.445E+01   0.276E+01 0.932E+00 -.397E+01   -.784E-01 0.322E-01 -.477E+00   -.142E-04 0.328E-04 -.114E-04
   0.284E+01 0.883E+00 -.458E+01   -.290E+01 -.910E+00 0.408E+01   0.558E-01 -.271E-01 0.511E+00   -.263E-04 -.731E-04 0.615E-06
   0.285E+01 0.879E+00 -.459E+01   -.290E+01 -.900E+00 0.409E+01   0.503E-01 -.300E-01 0.516E+00   0.175E-04 0.358E-04 0.455E-04
   0.275E+02 -.100E+02 -.508E+01   -.300E+02 0.119E+02 0.525E+01   0.255E+01 -.194E+01 -.182E+00   -.158E-03 -.142E-04 -.272E-04
   0.280E+02 -.102E+02 -.498E+01   -.305E+02 0.121E+02 0.513E+01   0.250E+01 -.189E+01 -.126E+00   0.224E-03 -.260E-03 -.260E-03
   -.274E+02 0.101E+02 0.497E+01   0.300E+02 -.120E+02 -.514E+01   -.260E+01 0.195E+01 0.145E+00   0.186E-03 0.830E-04 0.381E-04
   -.277E+02 0.109E+02 0.474E+01   0.302E+02 -.127E+02 -.489E+01   -.255E+01 0.176E+01 0.158E+00   -.237E-03 0.829E-03 0.131E-03
   -.119E+02 -.930E+01 -.121E+02   0.130E+02 0.943E+01 0.133E+02   -.109E+01 -.213E+00 -.117E+01   -.226E-03 -.976E-05 0.526E-03
   -.124E+02 -.918E+01 -.122E+02   0.135E+02 0.935E+01 0.134E+02   -.108E+01 -.218E+00 -.111E+01   -.286E-03 0.341E-03 0.469E-03
   0.118E+02 0.990E+01 0.125E+02   -.130E+02 -.999E+01 -.137E+02   0.115E+01 0.550E-01 0.104E+01   0.209E-03 -.130E-03 -.210E-03
   0.123E+02 0.932E+01 0.120E+02   -.134E+02 -.945E+01 -.132E+02   0.106E+01 0.201E+00 0.118E+01   0.691E-03 0.139E-03 -.721E-03
   0.155E+02 0.384E+00 -.992E+01   -.154E+02 -.279E+00 0.936E+01   -.118E+00 -.913E-01 0.530E+00   -.340E-03 -.239E-03 0.274E-03
   0.156E+02 0.102E+01 -.976E+01   -.155E+02 -.855E+00 0.928E+01   -.130E+00 -.227E+00 0.485E+00   -.397E-03 0.539E-04 0.737E-03
   -.154E+02 -.559E+00 0.992E+01   0.153E+02 0.407E+00 -.941E+01   0.403E-01 0.180E+00 -.510E+00   0.360E-03 -.268E-03 -.354E-03
   -.157E+02 -.121E+01 0.101E+02   0.156E+02 0.105E+01 -.954E+01   0.127E+00 0.256E+00 -.521E+00   0.249E-03 -.191E-03 -.250E-03
   0.723E+02 0.479E+02 0.638E+02   -.735E+02 -.503E+02 -.648E+02   0.119E+01 0.246E+01 0.110E+01   0.487E-03 0.620E-03 0.110E-02
   0.721E+02 0.476E+02 0.638E+02   -.733E+02 -.500E+02 -.649E+02   0.119E+01 0.251E+01 0.112E+01   0.108E-03 -.922E-04 0.199E-03
   -.725E+02 -.481E+02 -.643E+02   0.736E+02 0.505E+02 0.654E+02   -.114E+01 -.245E+01 -.108E+01   -.223E-03 -.307E-03 -.998E-03
   -.723E+02 -.481E+02 -.642E+02   0.735E+02 0.505E+02 0.653E+02   -.117E+01 -.246E+01 -.104E+01   -.686E-03 -.109E-03 -.975E-03
   0.422E+02 0.536E+01 -.756E+02   -.428E+02 -.532E+01 0.788E+02   0.682E+00 -.852E-01 -.315E+01   -.542E-03 0.440E-04 -.856E-03
   0.421E+02 0.518E+01 -.750E+02   -.428E+02 -.515E+01 0.781E+02   0.708E+00 -.748E-01 -.324E+01   0.127E-04 -.892E-04 -.451E-03
   -.422E+02 -.530E+01 0.757E+02   0.429E+02 0.526E+01 -.789E+02   -.703E+00 0.982E-01 0.316E+01   -.226E-04 -.160E-03 -.516E-05
   -.422E+02 -.506E+01 0.756E+02   0.429E+02 0.503E+01 -.788E+02   -.677E+00 0.267E-01 0.314E+01   -.314E-03 0.535E-03 0.104E-02
   0.478E+02 -.975E+02 0.268E+02   -.486E+02 0.994E+02 -.284E+02   0.792E+00 -.195E+01 0.158E+01   0.395E-03 0.320E-03 -.554E-04
   0.479E+02 -.979E+02 0.269E+02   -.487E+02 0.998E+02 -.285E+02   0.811E+00 -.187E+01 0.160E+01   -.998E-04 0.318E-03 0.749E-04
   -.478E+02 0.972E+02 -.267E+02   0.486E+02 -.992E+02 0.283E+02   -.811E+00 0.198E+01 -.161E+01   -.325E-03 -.422E-03 0.467E-03
   -.478E+02 0.981E+02 -.269E+02   0.486E+02 -.100E+03 0.285E+02   -.809E+00 0.186E+01 -.157E+01   -.834E-04 -.314E-03 0.930E-05
   -.600E+01 0.598E+02 0.529E+02   0.604E+01 -.641E+02 -.565E+02   -.526E-01 0.427E+01 0.364E+01   -.365E-03 0.157E-03 0.471E-04
   -.563E+01 0.596E+02 0.530E+02   0.568E+01 -.639E+02 -.566E+02   -.664E-01 0.426E+01 0.362E+01   -.106E-03 0.275E-03 -.296E-03
   0.533E+01 -.597E+02 -.530E+02   -.535E+01 0.640E+02 0.565E+02   0.577E-01 -.426E+01 -.361E+01   0.502E-03 -.468E-03 0.122E-03
   0.555E+01 -.598E+02 -.532E+02   -.560E+01 0.641E+02 0.568E+02   0.688E-01 -.427E+01 -.361E+01   0.402E-03 0.374E-03 -.318E-03
   -.913E+02 0.454E+02 0.323E+02   0.935E+02 -.470E+02 -.337E+02   -.213E+01 0.165E+01 0.140E+01   -.133E-03 -.102E-02 -.192E-03
   -.915E+02 0.456E+02 0.321E+02   0.937E+02 -.472E+02 -.335E+02   -.212E+01 0.165E+01 0.138E+01   0.359E-03 -.125E-03 -.416E-03
   0.922E+02 -.458E+02 -.326E+02   -.943E+02 0.474E+02 0.340E+02   0.204E+01 -.158E+01 -.134E+01   0.801E-03 -.776E-03 0.159E-03
   0.915E+02 -.454E+02 -.321E+02   -.936E+02 0.470E+02 0.335E+02   0.213E+01 -.164E+01 -.140E+01   -.187E-05 0.754E-03 -.592E-04
   0.505E+01 0.581E+01 -.102E+03   -.476E+01 -.615E+01 0.105E+03   -.260E+00 0.372E+00 -.320E+01   -.185E-03 0.136E-03 -.104E-02
   0.465E+01 0.557E+01 -.102E+03   -.436E+01 -.589E+01 0.105E+03   -.247E+00 0.326E+00 -.322E+01   -.494E-04 0.468E-03 -.651E-03
   -.510E+01 -.516E+01 0.102E+03   0.481E+01 0.548E+01 -.105E+03   0.254E+00 -.334E+00 0.326E+01   0.548E-03 0.386E-03 0.207E-03
   -.485E+01 -.572E+01 0.103E+03   0.456E+01 0.603E+01 -.106E+03   0.251E+00 -.311E+00 0.317E+01   0.583E-03 0.222E-03 0.159E-02
   -.787E+01 -.915E+02 0.996E+01   0.721E+01 0.944E+02 -.106E+02   0.676E+00 -.284E+01 0.625E+00   -.376E-03 0.275E-03 0.356E-03
   -.751E+01 -.912E+02 0.101E+02   0.685E+01 0.941E+02 -.107E+02   0.664E+00 -.285E+01 0.660E+00   0.206E-03 -.126E-03 -.925E-05
   0.777E+01 0.913E+02 -.100E+02   -.711E+01 -.942E+02 0.107E+02   -.681E+00 0.284E+01 -.647E+00   0.105E-02 0.116E-03 -.798E-03
   0.766E+01 0.910E+02 -.971E+01   -.699E+01 -.939E+02 0.104E+02   -.674E+00 0.291E+01 -.673E+00   0.315E-03 -.131E-02 0.128E-03
   0.211E+02 0.850E+00 -.935E+02   -.217E+02 -.115E+01 0.965E+02   0.660E+00 0.293E+00 -.302E+01   0.336E-03 0.624E-04 -.143E-02
   0.211E+02 0.102E+01 -.932E+02   -.217E+02 -.132E+01 0.963E+02   0.666E+00 0.295E+00 -.308E+01   -.255E-03 0.716E-04 -.355E-03
   -.209E+02 -.909E+00 0.937E+02   0.215E+02 0.124E+01 -.967E+02   -.609E+00 -.319E+00 0.301E+01   0.738E-04 -.672E-03 0.939E-03
   -.212E+02 -.139E+01 0.933E+02   0.218E+02 0.171E+01 -.964E+02   -.662E+00 -.306E+00 0.306E+01   -.375E-04 -.373E-03 0.784E-03
   0.793E+01 -.932E+02 0.532E+01   -.732E+01 0.960E+02 -.577E+01   -.648E+00 -.281E+01 0.460E+00   -.296E-03 0.227E-04 0.220E-03
   0.781E+01 -.930E+02 0.523E+01   -.719E+01 0.958E+02 -.569E+01   -.655E+00 -.285E+01 0.501E+00   -.395E-03 0.706E-03 0.499E-03
   -.785E+01 0.937E+02 -.550E+01   0.724E+01 -.965E+02 0.594E+01   0.647E+00 0.275E+01 -.454E+00   -.950E-04 0.973E-03 -.476E-03
   -.751E+01 0.935E+02 -.525E+01   0.690E+01 -.963E+02 0.571E+01   0.655E+00 0.279E+01 -.493E+00   0.195E-03 -.779E-04 -.250E-03
   -.801E+02 0.572E+02 0.435E+02   0.815E+02 -.583E+02 -.445E+02   -.148E+01 0.106E+01 0.107E+01   0.103E-02 -.846E-03 -.592E-03
   -.794E+02 0.572E+02 0.430E+02   0.809E+02 -.583E+02 -.441E+02   -.151E+01 0.109E+01 0.111E+01   0.136E-02 -.286E-03 -.397E-03
   0.798E+02 -.570E+02 -.431E+02   -.812E+02 0.581E+02 0.441E+02   0.153E+01 -.107E+01 -.108E+01   -.130E-02 0.780E-03 0.997E-03
   0.797E+02 -.575E+02 -.431E+02   -.812E+02 0.586E+02 0.442E+02   0.148E+01 -.109E+01 -.110E+01   -.908E-03 0.313E-03 0.969E-03
   0.915E+02 0.192E+02 0.439E+02   -.935E+02 -.192E+02 -.459E+02   0.192E+01 -.745E-01 0.204E+01   0.451E-04 0.955E-04 -.408E-04
   0.908E+02 0.190E+02 0.436E+02   -.928E+02 -.190E+02 -.457E+02   0.201E+01 -.392E-01 0.205E+01   -.678E-03 0.553E-04 -.161E-03
   -.915E+02 -.194E+02 -.441E+02   0.934E+02 0.193E+02 0.461E+02   -.188E+01 0.740E-01 -.202E+01   -.118E-02 -.101E-02 -.308E-03
   -.911E+02 -.194E+02 -.436E+02   0.930E+02 0.193E+02 0.456E+02   -.195E+01 0.409E-01 -.207E+01   0.452E-03 -.129E-03 0.158E-03
 -----------------------------------------------------------------------------------------------
   0.212E-01 0.660E-01 -.675E-01   0.426E-13 -.107E-13 0.128E-12   -.213E-01 -.646E-01 0.702E-01   0.904E-03 -.323E-03 -.711E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92705      5.45854      8.32200        -0.017184     -0.013227      0.027346
      6.15291     11.36157      6.91395        -0.031733     -0.006770      0.025890
      7.97496      0.40374     -2.16747         0.032024      0.003026     -0.027291
      9.20020      6.31090     -3.57934         0.017950      0.005827     -0.020292
      5.09266      2.80252     -1.22136         0.000378      0.012826      0.021246
      6.31606      8.72051     -2.63354         0.001152     -0.006345      0.022018
      7.81875      3.04791      7.37456        -0.003240     -0.018158     -0.017622
      9.03084      8.95254      5.96552         0.005748      0.003812     -0.015017
     10.28499      2.83517     -1.11920        -0.002115      0.001861      0.041830
     11.50681      8.73492     -2.52872         0.006365      0.022672      0.044214
      2.61603      3.01244      7.27564         0.005676      0.012607     -0.033705
      3.84298      8.92841      5.86065        -0.009898     -0.004293     -0.041287
      0.52124      0.94724      9.13344        -0.012391      0.029311      0.052126
      1.74219      6.85961      7.72525        -0.011430      0.020392      0.040507
     12.39298      4.89771     -2.98391        -0.012675      0.002349     -0.040862
     13.60549     10.81913     -4.38827         0.013758     -0.038230     -0.045012
      8.38124      1.71759      4.74228         0.005443     -0.032471      0.051909
      9.60141      7.62317      3.34740         0.026503     -0.035777      0.017233
      4.51891      4.12670      1.40230        -0.006599      0.041437     -0.030880
      5.75254     10.03251     -0.00488        -0.029291      0.030401     -0.025274
      4.36116      1.66061      4.26995         0.036341      0.068469      0.013184
      5.58468      7.57780      2.85700         0.026463      0.062892      0.010395
      8.53984      4.18277      1.88516        -0.022206     -0.062517     -0.010770
      9.75647     10.10377      0.47033        -0.013359     -0.067640      0.002652
     10.96157      4.17121      5.69616         0.005400      0.043099     -0.020439
     12.19353     10.07973      4.28246        -0.011536      0.051032      0.000851
      1.93836      1.68775      0.45646        -0.001685     -0.053394      0.016178
      3.15812      7.59831     -0.95770        -0.001224     -0.051042      0.022122
      3.61895      5.60414      4.48166         0.044703     -0.046721     -0.012547
      4.83742     11.51494      3.07057         0.010685     -0.039462      0.021316
      9.28889      0.24679      1.67575        -0.038511      0.039616     -0.030875
     10.51019      6.15839      0.26305        -0.045270     -0.022611      0.001871
      7.28449      5.64920      5.11546        -0.011310     -0.090397      0.028892
      8.50336     11.55590      3.70185         0.023244     -0.051095      0.077334
      5.62151      0.20889      1.04417         0.028139     -0.037597     -0.120762
      6.84377      6.11307     -0.36918        -0.011960      0.067921     -0.039334
      2.73333      4.08841     10.09006        -0.037679      0.014136     -0.025759
      3.95432     10.00037      8.67881        -0.059186     -0.065494      0.000076
     10.17725      1.76179     -3.93287        -0.053350      0.028210     -0.001949
     11.39300      7.67013     -5.34536         0.055941      0.098172      0.005279
      2.76668      4.26885      3.19827         0.023559      0.038230      0.013691
      3.98890     10.17551      1.78646         0.028009      0.086815      0.032643
     10.13552      1.58329      2.95898         0.000683     -0.039641      0.001830
     11.36061      7.49378      1.54342        -0.014643     -0.043412      0.018998
      3.18827      5.32394      6.43657         0.006028     -0.048708      0.005339
      4.40462     11.23527      5.02901         0.028479     -0.041383     -0.054239
      9.72340      0.52829     -0.27840        -0.025160      0.056162     -0.005654
     10.94074      6.44241     -1.69156         0.002958      0.003741     -0.014318
      2.21469      1.60937      5.32188        -0.012475     -0.029565     -0.015036
      3.43521      7.51534      3.90583        -0.004376      0.027765     -0.002726
     10.69061      4.24152      0.83523         0.002646      0.048587     -0.005853
     11.91146     10.15589     -0.57643        -0.001321     -0.034917      0.025194
      5.61210      4.80606      4.02844        -0.005646      0.001542      0.077198
      6.83049     10.71848      2.61936        -0.021915     -0.030301      0.045942
      7.29353      1.04522      2.12563         0.034558      0.025128     -0.050148
      8.51571      6.95281      0.71287         0.019534      0.028546     -0.035365
      8.73981      4.46078      4.29780         0.005949      0.044662     -0.006928
      9.95751     10.36538      2.88735        -0.000814      0.039693     -0.013729
      4.16977      1.39469      1.85517        -0.067750      0.009497      0.042473
      5.39031      7.30412      0.44687        -0.011944     -0.037611     -0.000327
      7.13126      5.38059      7.11455         0.024149      0.029297     -0.040719
      8.34713     11.29350      5.70252         0.043175      0.002049     -0.047448
      5.77569      0.46723     -0.95894        -0.029567     -0.014860      0.075632
      6.99840      6.37625     -2.36732        -0.033164      0.000001      0.007368
      6.18001      1.70027      5.96696         0.012151      0.023969     -0.024239
      7.39857      7.61443      4.55560         0.009988      0.010217     -0.004753
      6.72488      4.14871      0.19036        -0.017514     -0.028288      0.015446
      7.94585     10.06042     -1.21922        -0.006357      0.026447     -0.006828
      2.85719      3.81253     -0.53483         0.041734     -0.011254      0.015693
      4.08047      9.72242     -1.94398         0.047298     -0.003150     -0.030686
     10.04455      2.04189      6.69236        -0.022670      0.007538     -0.016318
     11.26779      7.94953      5.27819        -0.040346      0.013639      0.015279
      1.75579      0.19716     11.16157        -0.038976      0.015303      0.010244
      2.97616      6.10868      9.74548        -0.042421     -0.013155      0.042783
     11.15120      5.65528     -5.00541         0.037925     -0.061493     -0.010278
     12.37405     11.56510     -6.41228         0.041184     -0.020557     -0.037424
      4.29841      3.12136      9.15047        -0.029233     -0.065109     -0.000625
      5.51913      9.02903      7.73542        -0.059680     -0.042126      0.027869
      8.60654      2.72872     -2.99344         0.067667      0.056583     -0.012824
      9.82790      8.64031     -4.40304         0.041772      0.050949     -0.023493
      0.99429      3.47430      9.16512        -0.052501     -0.023577      0.017384
      2.21138      9.38338      7.75429         0.014088     -0.002615      0.024432
     11.91278      2.37888     -3.00956         0.080373      0.026209      0.003047
     13.13228      8.28953     -4.41814         0.023328      0.003411     -0.041327
 -----------------------------------------------------------------------------------
    total drift:                                0.000844      0.001082      0.001994


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -369.41305133 eV

  energy  without entropy=     -369.41305133  energy(sigma->0) =     -369.41305133
 
 d Force = 0.2682951E-02[ 0.243E-02, 0.294E-02]  d Energy = 0.2663055E-02 0.199E-04
 d Force =-0.7683760E-01[-0.787E-01,-0.750E-01]  d Ewald  =-0.7683780E-01 0.199E-06


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


    POTLOK:  cpu time    0.0730: real time    0.0734


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


 stress matrix after NEB project (eV)
     -0.01408     -0.89549      0.03202
     -0.89549      0.09521      0.97085
      0.03202      0.97085     -0.13124
  FORCES: max atom, RMS     0.129572    0.058906
  FORCE total and by dimension    0.539882    0.120762
  Stress total and by dimension    1.875482    0.970849

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -369.413051  see above
  kinetic energy EKIN   =         0.021594
  kin. lattice  EKIN_LAT=         0.000000  (temperature    2.01 K)
  nose potential ES     =        -0.067387
  nose kinetic   EPS    =         0.051196
  ---------------------------------------------------
  total energy   ETOTAL =      -369.407648 eV

  maximum distance moved by ions :      0.34E-03


 mean value of Nose-termostat <S>:     0.983 mean value of <T> :     2.013
 mean temperature <T/S>/<1/S>  :     2.013

    WAVPRE:  cpu time    0.0860: real time    0.0864
 FEWALD executed in parallel
    FEWALD:  cpu time    0.0030: real time    0.0024
    GENKIN:  cpu time    0.0000: real time    0.0009

 real space projection operators:
  total allocation   :      15094.70 KBytes
  max/ min on nodes  :       3774.38       3773.20

    ORTHCH:  cpu time    0.0890: real time    0.0887
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.015
     LOOP+:  cpu time    4.2354: real time    4.3331


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


    POTLOK:  cpu time    0.0660: real time    0.0651
    SETDIJ:  cpu time    0.0050: real time    0.0055
     EDDAV:  cpu time    0.6419: real time    0.6429
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0450: real time    0.0462
    MIXING:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.7639: real time    0.7658

 eigenvalue-minimisations  :   300
 total energy-change (2. order) :-0.2828883E-02  (-0.2570980E-05)
 number of electron     351.9999995 magnetization 
 augmentation part      -42.0444367 magnetization 

 Broyden mixing:
  rms(total) = 0.16337E-03    rms(broyden)= 0.16333E-03
  rms(prec ) = 0.23537E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11226.00801079
  -Hartree energ DENC   =     -3497.17555330
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.26445042
  PAW double counting   =      5791.20874352    -5406.20739541
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1248.76318701
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.41587958 eV

  energy without entropy =     -369.41587958  energy(sigma->0) =     -369.41587958


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




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


    POTLOK:  cpu time    0.0630: real time    0.0641
    SETDIJ:  cpu time    0.0060: real time    0.0054
    EDDIAG:  cpu time    0.1400: real time    0.1396
  RMM-DIIS:  cpu time    0.3310: real time    0.3381
    ORTHCH:  cpu time    0.0120: real time    0.0127
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0460: real time    0.0463
    MIXING:  cpu time    0.0040: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    0.6049: real time    0.6204

 eigenvalue-minimisations  :   252
 total energy-change (2. order) :-0.8552333E-05  (-0.8621175E-05)
 number of electron     351.9999995 magnetization 
 augmentation part      -42.0443990 magnetization 

 Broyden mixing:
  rms(total) = 0.21385E-03    rms(broyden)= 0.21384E-03
  rms(prec ) = 0.30184E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4628
  2.7046  2.7046  1.4066  1.4066  2.1219  1.5841  1.5841  1.6866  1.6354  1.6354
  0.7065  0.7065  0.6960  1.2162  1.2162  0.9281  0.9281

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11226.00801079
  -Hartree energ DENC   =     -3497.17876190
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.26457444
  PAW double counting   =      5791.20939242    -5406.20805669
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1248.76009861
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.41588813 eV

  energy without entropy =     -369.41588813  energy(sigma->0) =     -369.41588813


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




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


    POTLOK:  cpu time    0.0620: real time    0.0638
    SETDIJ:  cpu time    0.0060: real time    0.0054
    EDDIAG:  cpu time    0.1400: real time    0.1393
  RMM-DIIS:  cpu time    0.3210: real time    0.3218
    ORTHCH:  cpu time    0.0130: real time    0.0126
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0460: real time    0.0456
    MIXING:  cpu time    0.0050: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    0.5959: real time    0.6029

 eigenvalue-minimisations  :   228
 total energy-change (2. order) :-0.1672701E-05  (-0.2146249E-05)
 number of electron     351.9999995 magnetization 
 augmentation part      -42.0443785 magnetization 

 Broyden mixing:
  rms(total) = 0.16712E-03    rms(broyden)= 0.16711E-03
  rms(prec ) = 0.21781E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4436
  2.8044  2.6351  1.4368  1.4368  2.0826  1.8545  1.8545  0.7913  0.7913  1.6547
  1.4622  1.4622  0.7388  0.7388  1.1885  1.1885  0.9322  0.9322

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11226.00801079
  -Hartree energ DENC   =     -3497.18187425
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.26474364
  PAW double counting   =      5791.20301533    -5406.20156575
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1248.75727098
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.41588981 eV

  energy without entropy =     -369.41588981  energy(sigma->0) =     -369.41588981


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




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


    POTLOK:  cpu time    0.0630: real time    0.0636
    SETDIJ:  cpu time    0.0060: real time    0.0054
    EDDIAG:  cpu time    0.1400: real time    0.1402
  RMM-DIIS:  cpu time    0.2700: real time    0.2701
    ORTHCH:  cpu time    0.0120: real time    0.0124
       DOS:  cpu time    0.0010: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.4929: real time    0.5010

 eigenvalue-minimisations  :   127
 total energy-change (2. order) :-0.4965750E-06  (-0.5700725E-06)
 number of electron     351.9999995 magnetization 
 augmentation part      -42.0443785 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11226.00801079
  -Hartree energ DENC   =     -3497.18318027
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.26487254
  PAW double counting   =      5791.20553322    -5406.20410479
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1248.75607321
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.41589030 eV

  energy without entropy =     -369.41589030  energy(sigma->0) =     -369.41589030


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




 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 -27.4173       2 -27.4186       3 -27.4132       4 -27.4141       5 -27.3342
       6 -27.3401       7 -27.3211       8 -27.3337       9 -27.3300      10 -27.3222
      11 -27.3368      12 -27.3380      13 -27.4155      14 -27.4046      15 -27.4194
      16 -27.4036      17 -27.9000      18 -27.8958      19 -27.8911      20 -27.8882
      21 -27.6372      22 -27.6280      23 -27.6287      24 -27.6301      25 -27.4167
      26 -27.4152      27 -27.4249      28 -27.4100      29 -88.1325      30 -88.1435
      31 -88.1369      32 -88.1288      33 -88.3545      34 -88.3462      35 -88.3585
      36 -88.3428      37 -87.9726      38 -87.9775      39 -87.9696      40 -87.9681
      41 -88.6265      42 -88.6330      43 -88.6361      44 -88.6230      45 -88.5788
      46 -88.5838      47 -88.5778      48 -88.5732      49 -88.5088      50 -88.4986
      51 -88.4919      52 -88.5031      53 -89.7420      54 -89.7543      55 -89.7576
      56 -89.7373      57 -88.8700      58 -88.8633      59 -88.8845      60 -88.8599
      61 -88.7352      62 -88.7231      63 -88.7309      64 -88.7223      65 -88.8376
      66 -88.8542      67 -88.8398      68 -88.8452      69 -88.4425      70 -88.4345
      71 -88.4320      72 -88.4313      73 -88.3473      74 -88.3338      75 -88.3446
      76 -88.3352      77 -88.4148      78 -88.4215      79 -88.4037      80 -88.4087
      81 -88.4461      82 -88.4467      83 -88.4584      84 -88.4364
 
 
 
 E-fermi :   1.9626     XC(G=0):  -8.1275     alpha+bet : -8.9960


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.6269      2.00000
      2     -13.5816      2.00000
      3     -13.5746      2.00000
      4     -13.5584      2.00000
      5     -12.9659      2.00000
      6     -12.9636      2.00000
      7     -12.9368      2.00000
      8     -12.9287      2.00000
      9     -12.9263      2.00000
     10     -12.9147      2.00000
     11     -12.9040      2.00000
     12     -12.8705      2.00000
     13     -10.8453      2.00000
     14     -10.8406      2.00000
     15     -10.8305      2.00000
     16     -10.8027      2.00000
     17     -10.5180      2.00000
     18     -10.4787      2.00000
     19     -10.4480      2.00000
     20     -10.4305      2.00000
     21     -10.4188      2.00000
     22     -10.4008      2.00000
     23     -10.3140      2.00000
     24     -10.2941      2.00000
     25     -10.2586      2.00000
     26     -10.2431      2.00000
     27     -10.2268      2.00000
     28     -10.2241      2.00000
     29     -10.2093      2.00000
     30     -10.1808      2.00000
     31     -10.0657      2.00000
     32     -10.0627      2.00000
     33     -10.0367      2.00000
     34     -10.0265      2.00000
     35     -10.0186      2.00000
     36     -10.0124      2.00000
     37      -9.9693      2.00000
     38      -9.9603      2.00000
     39      -9.9396      2.00000
     40      -9.9246      2.00000
     41      -9.9141      2.00000
     42      -9.9084      2.00000
     43      -9.8634      2.00000
     44      -9.8393      2.00000
     45      -6.7641      2.00000
     46      -6.7468      2.00000
     47      -6.7335      2.00000
     48      -6.5508      2.00000
     49      -6.1672      2.00000
     50      -5.7996      2.00000
     51      -5.7047      2.00000
     52      -5.6928      2.00000
     53      -5.6898      2.00000
     54      -5.6753      2.00000
     55      -5.6040      2.00000
     56      -5.5193      2.00000
     57      -3.8902      2.00000
     58      -3.8385      2.00000
     59      -3.8224      2.00000
     60      -3.7026      2.00000
     61      -3.4384      2.00000
     62      -3.2640      2.00000
     63      -3.2391      2.00000
     64      -3.1904      2.00000
     65      -3.1862      2.00000
     66      -3.0849      2.00000
     67      -3.0559      2.00000
     68      -3.0047      2.00000
     69      -2.9722      2.00000
     70      -2.8797      2.00000
     71      -2.8602      2.00000
     72      -2.7731      2.00000
     73      -2.7659      2.00000
     74      -2.7599      2.00000
     75      -2.6749      2.00000
     76      -2.6734      2.00000
     77      -2.6527      2.00000
     78      -2.5794      2.00000
     79      -2.5539      2.00000
     80      -2.5149      2.00000
     81      -2.4667      2.00000
     82      -2.4287      2.00000
     83      -2.4114      2.00000
     84      -2.3744      2.00000
     85      -2.3609      2.00000
     86      -2.3022      2.00000
     87      -2.2622      2.00000
     88      -2.2124      2.00000
     89      -2.2080      2.00000
     90      -2.0790      2.00000
     91      -2.0346      2.00000
     92      -2.0244      2.00000
     93      -1.1122      2.00000
     94      -1.0411      2.00000
     95      -0.8554      2.00000
     96      -0.8282      2.00000
     97      -0.7561      2.00000
     98      -0.7250      2.00000
     99      -0.7113      2.00000
    100      -0.6486      2.00000
    101      -0.6459      2.00000
    102      -0.6433      2.00000
    103      -0.5847      2.00000
    104      -0.4753      2.00000
    105      -0.4630      2.00000
    106      -0.4313      2.00000
    107      -0.3942      2.00000
    108      -0.3500      2.00000
    109      -0.3081      2.00000
    110      -0.2976      2.00000
    111      -0.2800      2.00000
    112      -0.1633      2.00000
    113      -0.1594      2.00000
    114      -0.1538      2.00000
    115      -0.1163      2.00000
    116      -0.0661      2.00000
    117      -0.0612      2.00000
    118      -0.0316      2.00000
    119      -0.0234      2.00000
    120      -0.0139      2.00000
    121       0.0573      2.00000
    122       0.0587      2.00000
    123       0.1568      2.00000
    124       0.1994      2.00000
    125       0.2009      2.00000
    126       0.2025      2.00000
    127       0.2705      2.00000
    128       0.2881      2.00000
    129       0.2909      2.00000
    130       0.3188      2.00000
    131       0.3415      2.00000
    132       0.3891      2.00000
    133       0.3993      2.00000
    134       0.4217      2.00000
    135       0.4693      2.00000
    136       0.4963      2.00000
    137       0.5132      2.00000
    138       0.5390      2.00000
    139       0.5399      2.00000
    140       0.5799      2.00000
    141       0.6010      2.00000
    142       0.6165      2.00000
    143       0.6634      2.00000
    144       0.6734      2.00000
    145       0.7046      2.00000
    146       0.7472      2.00000
    147       0.7664      2.00000
    148       0.7871      2.00000
    149       0.8041      2.00000
    150       0.8325      2.00000
    151       0.8881      2.00000
    152       0.9061      2.00000
    153       0.9559      2.00000
    154       1.0047      2.00000
    155       1.0228      2.00000
    156       1.0323      2.00000
    157       1.0399      2.00000
    158       1.0865      2.00000
    159       1.0962      2.00000
    160       1.0997      2.00000
    161       1.1252      2.00000
    162       1.1893      2.00000
    163       1.2104      2.00000
    164       1.2329      2.00000
    165       1.2851      2.00000
    166       1.3087      2.00000
    167       1.3375      2.00000
    168       1.3502      2.00000
    169       1.3851      2.00000
    170       1.4061      2.00000
    171       1.4462      2.00000
    172       1.5464      2.00000
    173       1.5608      2.00000
    174       1.5714      2.00000
    175       1.6848      2.00000
    176       1.7094      2.00000
    177       4.2224      0.00000
    178       4.2542      0.00000
    179       4.3878      0.00000
    180       4.5815      0.00000
    181       4.5970      0.00000
    182       4.6199      0.00000
    183       4.6454      0.00000
    184       4.9095      0.00000
    185       4.9448      0.00000
    186       5.0164      0.00000
    187       5.0393      0.00000
    188       5.1862      0.00000
    189       5.2122      0.00000
    190       5.2203      0.00000
    191       5.3453      0.00000
    192       5.3564      0.00000
    193       5.3628      0.00000
    194       5.5973      0.00000
    195       5.6030      0.00000
    196       5.6334      0.00000
    197       5.6880      0.00000
    198       5.8082      0.00000
    199       5.8234      0.00000
    200       5.8381      0.00000
    201       5.9400      0.00000
    202       5.9468      0.00000
    203       5.9675      0.00000
    204       5.9945      0.00000
    205       6.0050      0.00000
    206       6.1193      0.00000
    207       6.1404      0.00000
    208       6.1928      0.00000
    209       6.2396      0.00000
    210       6.2643      0.00000
    211       6.4242      0.00000
    212       6.4370      0.00000
    213       6.4759      0.00000
    214       6.5193      0.00000
    215       6.5513      0.00000
    216       6.6367      0.00000
    217       6.6490      0.00000
    218       6.8062      0.00000
    219       6.8439      0.00000
    220       6.8734      0.00000
    221       6.9253      0.00000
    222       6.9697      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  -0.061  -0.028  -0.000  -0.032
 -0.061   0.007   0.004  -0.000   0.004
 -0.028   0.004   0.046   0.000  -0.003
 -0.000  -0.000   0.000   0.057  -0.015
 -0.032   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   0.196
  2        0.070   0.127   0.000   0.197
  3        0.070   0.127   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        0.082   0.149   0.000   0.232
  8        0.082   0.148   0.000   0.230
  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   0.135   0.000   0.212
 13        0.074   0.129   0.000   0.203
 14        0.074   0.129   0.000   0.203
 15        0.073   0.128   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   0.213
 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        0.978   1.373   0.000   2.351
 30        0.979   1.370   0.000   2.349
 31        0.978   1.373   0.000   2.351
 32        0.978   1.372   0.000   2.350
 33        0.978   1.368   0.000   2.346
 34        0.978   1.369   0.000   2.347
 35        0.978   1.369   0.000   2.347
 36        0.978   1.370   0.000   2.348
 37        0.971   1.367   0.000   2.338
 38        0.971   1.366   0.000   2.336
 39        0.971   1.368   0.000   2.338
 40        0.971   1.367   0.000   2.338
 41        1.343   2.413   0.000   3.756
 42        1.343   2.410   0.000   3.753
 43        1.343   2.413   0.000   3.756
 44        1.343   2.412   0.000   3.755
 45        1.336   2.437   0.000   3.774
 46        1.336   2.436   0.000   3.773
 47        1.336   2.438   0.000   3.774
 48        1.336   2.438   0.000   3.774
 49        1.348   2.415   0.000   3.764
 50        1.348   2.416   0.000   3.765
 51        1.348   2.414   0.000   3.763
 52        1.348   2.416   0.000   3.765
 53        1.366   2.337   0.000   3.703
 54        1.365   2.339   0.000   3.704
 55        1.365   2.339   0.000   3.705
 56        1.365   2.339   0.000   3.704
 57        1.340   2.414   0.000   3.754
 58        1.340   2.413   0.000   3.753
 59        1.340   2.417   0.000   3.756
 60        1.340   2.414   0.000   3.754
 61        1.339   2.424   0.000   3.763
 62        1.339   2.424   0.000   3.763
 63        1.339   2.424   0.000   3.762
 64        1.339   2.425   0.000   3.764
 65        1.339   2.425   0.000   3.763
 66        1.339   2.425   0.000   3.764
 67        1.338   2.426   0.000   3.764
 68        1.339   2.425   0.000   3.763
 69        1.333   2.434   0.000   3.767
 70        1.333   2.432   0.000   3.765
 71        1.333   2.433   0.000   3.766
 72        1.333   2.432   0.000   3.765
 73        1.336   2.440   0.000   3.777
 74        1.336   2.440   0.000   3.776
 75        1.336   2.442   0.000   3.778
 76        1.336   2.440   0.000   3.776
 77        1.343   2.420   0.000   3.762
 78        1.343   2.418   0.000   3.761
 79        1.343   2.419   0.000   3.762
 80        1.343   2.419   0.000   3.762
 81        1.338   2.419   0.000   3.757
 82        1.338   2.417   0.000   3.756
 83        1.338   2.420   0.000   3.759
 84        1.338   2.417   0.000   3.756
------------------------------------------------
tot       72.858 126.425   0.000 199.284
 
    CHARGE:  cpu time    0.0440: real time    0.0446
    FORLOC:  cpu time    0.0360: real time    0.0348
    FORNL :  cpu time    0.2810: real time    0.2814
    STRESS:  cpu time    0.8379: real time    0.8385
    FORCOR:  cpu time    0.0970: real time    0.0972
    FORHAR:  cpu time    0.0480: real time    0.0476
    MIXING:  cpu time    0.0040: real time    0.0046
    OFIELD:  cpu time    0.0000: real time    0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   285.36422   285.36422   285.36422
  Ewald   -4113.06369 -3690.88532 -3422.13834    36.82771   -34.37128    35.79704
  Hartree  1058.95974  1209.97322  1228.25182    61.68660   -61.52602    35.83742
  E(xc)   -1200.69929 -1199.80641 -1199.27467    -0.11842     0.03873     0.31977
  Local   -3362.29560 -3900.44049 -4151.95811  -108.69028   111.16753   -72.04946
  n-local  3882.96829  3905.19756  3920.49942     0.02857    -1.66429    -3.77440
  augment  -883.26579  -881.04534  -878.41841    -0.86110     1.32544    -0.12820
  Kinetic  4331.97091  4271.58282  4217.77848    10.29150   -13.99117     4.09290
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.06121    -0.05974     0.10441    -0.83542     0.97896     0.09508
  in kB      -0.05595    -0.05461     0.09544    -0.76367     0.89488     0.08691
  external pressure =       -0.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.01 kB
  total pressure  =      0.01 kB
  Total+kin.    -0.047      -0.035       0.109      -0.762       0.892       0.085

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

  length of vectors
    12.842161790 12.395780402 12.642232095     0.086860435  0.084766209  0.087346551


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.570E+01 -.465E+01 0.955E+00   0.527E+01 0.427E+01 -.933E+00   0.421E+00 0.365E+00 0.495E-02   0.290E-05 -.237E-04 -.750E-05
   -.555E+01 -.464E+01 0.935E+00   0.514E+01 0.425E+01 -.924E+00   0.384E+00 0.380E+00 0.142E-01   0.830E-05 -.329E-04 -.562E-05
   0.560E+01 0.472E+01 -.965E+00   -.518E+01 -.433E+01 0.942E+00   -.390E+00 -.395E+00 -.332E-02   -.167E-06 0.377E-05 0.371E-04
   0.571E+01 0.471E+01 -.100E+01   -.528E+01 -.432E+01 0.986E+00   -.412E+00 -.388E+00 -.179E-02   -.228E-05 0.244E-05 0.553E-04
   -.469E+01 0.135E+01 0.900E+00   0.448E+01 -.148E+01 -.115E+01   0.203E+00 0.139E+00 0.270E+00   0.614E-04 0.172E-04 0.182E-04
   -.474E+01 0.148E+01 0.923E+00   0.453E+01 -.159E+01 -.116E+01   0.216E+00 0.107E+00 0.258E+00   0.390E-04 -.941E-05 0.113E-04
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 -----------------------------------------------------------------------------------------------
   0.248E-01 0.744E-01 -.818E-01   0.284E-13 -.139E-12 0.213E-13   -.231E-01 -.721E-01 0.838E-01   -.623E-03 -.250E-03 0.783E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92641      5.45881      8.32231        -0.015560     -0.014382      0.026945
      6.15297     11.36070      6.91477        -0.032511     -0.006864      0.025447
      7.97511      0.40515     -2.16804         0.032438      0.002260     -0.026967
      9.20093      6.31182     -3.57991         0.016927      0.005656     -0.019367
      5.09320      2.80232     -1.22069        -0.000639      0.014249      0.017840
      6.31708      8.72131     -2.63300         0.000482     -0.007620      0.018262
      7.81906      3.04786      7.37344        -0.003529     -0.019714     -0.013775
      9.02986      8.95184      5.96481         0.007040      0.004567     -0.010907
     10.28415      2.83491     -1.11759        -0.001563      0.002105      0.037567
     11.50631      8.73318     -2.52680         0.007406      0.025937      0.040468
      2.61606      3.01226      7.27422         0.006173      0.014104     -0.029060
      3.84386      8.92893      5.85848        -0.011335     -0.004944     -0.037308
      0.52150      0.94750      9.13479        -0.012784      0.029387      0.049882
      1.74253      6.86007      7.72695        -0.011914      0.019367      0.036404
     12.39371      4.89683     -2.98619        -0.015034      0.005784     -0.037164
     13.60525     10.81951     -4.38946         0.014667     -0.039401     -0.041623
      8.38202      1.71573      4.74177         0.002091     -0.032783      0.054065
      9.60244      7.62045      3.34916         0.025307     -0.036454      0.014865
      4.51710      4.12750      1.40116        -0.003344      0.042477     -0.030094
      5.75260     10.03237     -0.00525        -0.028997      0.030704     -0.023760
      4.36150      1.66279      4.27063         0.034947      0.068401      0.011681
      5.58537      7.58105      2.85734         0.024107      0.062394      0.009107
      8.53884      4.17933      1.88435        -0.019409     -0.061893     -0.008937
      9.75493     10.10204      0.46911        -0.009028     -0.067622      0.006048
     10.96010      4.17426      5.69466         0.006026      0.039431     -0.021108
     12.19374     10.08258      4.28086        -0.013559      0.048085      0.002243
      1.93883      1.68582      0.45730        -0.001389     -0.050853      0.016856
      3.15847      7.59645     -0.95726        -0.000901     -0.048250      0.023247
      3.61942      5.60357      4.48181         0.046370     -0.030828     -0.015526
      4.83743     11.51446      3.07087         0.010864     -0.022640      0.021042
      9.28872      0.24726      1.67566        -0.040956      0.023548     -0.030081
     10.51012      6.15884      0.26284        -0.047513     -0.040500      0.002262
      7.28447      5.64922      5.11634        -0.008746     -0.085498      0.002428
      8.50316     11.55544      3.70251         0.029176     -0.043268      0.053911
      5.62158      0.20955      1.04356         0.023582     -0.048824     -0.099385
      6.84398      6.11305     -0.36986        -0.016623      0.061644     -0.014115
      2.73290      4.08822     10.09070        -0.025770      0.017234     -0.049951
      3.95390     10.00017      8.67953        -0.049018     -0.066665     -0.023108
     10.17811      1.76192     -3.93342        -0.070037      0.027655      0.020662
     11.39342      7.67016     -5.34610         0.044999      0.100557      0.028444
      2.76688      4.26966      3.19805         0.018706      0.028486      0.010098
      3.98940     10.17585      1.78620         0.022154      0.082198      0.030403
     10.13473      1.58260      2.95945         0.008998     -0.030553      0.007210
     11.36053      7.49310      1.54321        -0.009262     -0.035363      0.026409
      3.18914      5.32356      6.43653         0.002395     -0.047599      0.009538
      4.40486     11.23507      5.02940         0.026880     -0.040068     -0.055155
      9.72340      0.52883     -0.27802        -0.023480      0.056324     -0.011551
     10.94028      6.44343     -1.69153         0.007553     -0.003703     -0.018836
      2.21443      1.60957      5.32212        -0.011298     -0.040590     -0.014150
      3.43497      7.51498      3.90530        -0.001745      0.022880      0.000071
     10.69069      4.24130      0.83509         0.000637      0.058543     -0.008093
     11.91158     10.15607     -0.57653        -0.004862     -0.030601      0.025442
      5.61187      4.80569      4.02849         0.003296      0.003100      0.079452
      6.82985     10.71835      2.61967        -0.014129     -0.031465      0.045889
      7.29376      1.04565      2.12533         0.028542      0.025334     -0.050586
      8.51617      6.95278      0.71236         0.012230      0.029511     -0.033067
      8.74052      4.46166      4.29751         0.000554      0.047410     -0.005814
      9.95771     10.36527      2.88717        -0.006875      0.042068     -0.012649
      4.16944      1.39468      1.85505        -0.065604      0.010140      0.043258
      5.39016      7.30379      0.44710        -0.007811     -0.039221     -0.002641
      7.13187      5.38036      7.11420         0.021020      0.029353     -0.023740
      8.34700     11.29361      5.70201         0.042690     -0.001314     -0.029512
      5.77521      0.46690     -0.95855        -0.026406     -0.013036      0.059331
      6.99827      6.37573     -2.36668        -0.031477      0.003889     -0.013406
      6.18032      1.70022      5.96696         0.011623      0.016890     -0.023219
      7.39853      7.61499      4.55565         0.009052      0.000668     -0.001461
      6.72434      4.14833      0.19053        -0.017180     -0.021433      0.013378
      7.94542     10.06045     -1.21884        -0.004654      0.036264     -0.011151
      2.85697      3.81293     -0.53534         0.039695     -0.015781      0.031818
      4.08072      9.72276     -1.94428         0.045809     -0.007523     -0.017469
     10.04409      2.04199      6.69310        -0.018463      0.011419     -0.034293
     11.26772      7.94919      5.27854        -0.037652      0.019481      0.000965
      1.75555      0.19732     11.16179        -0.038115      0.008692      0.010702
      2.97587      6.10893      9.74498        -0.041579     -0.019976      0.047626
     11.15158      5.65514     -5.00561         0.037085     -0.058409     -0.011370
     12.37482     11.56501     -6.41183         0.039911     -0.016039     -0.041709
      4.29828      3.12077      9.15037        -0.035717     -0.058917      0.005949
      5.51892      9.02806      7.73477        -0.069321     -0.033832      0.037896
      8.60660      2.72906     -2.99323         0.076342      0.051117     -0.019804
      9.82801      8.64083     -4.40259         0.049176      0.044059     -0.033067
      0.99439      3.47436      9.16530        -0.057479     -0.024411      0.016762
      2.21111      9.38329      7.75456         0.015762     -0.001542      0.024422
     11.91293      2.37912     -3.00976         0.085325      0.026420      0.004900
     13.13206      8.28975     -4.41804         0.026317      0.002641     -0.043344
 -----------------------------------------------------------------------------------
    total drift:                                0.001086      0.002059      0.002873


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -369.41589030 eV

  energy  without entropy=     -369.41589030  energy(sigma->0) =     -369.41589030
 
 d Force = 0.2817181E-02[ 0.254E-02, 0.309E-02]  d Energy = 0.2838969E-02-0.218E-04
 d Force =-0.1042815E+00[-0.106E+00,-0.102E+00]  d Ewald  =-0.1042814E+00-0.737E-07


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


    POTLOK:  cpu time    0.0740: real time    0.0730


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


 stress matrix after NEB project (eV)
     -0.06121     -0.83542      0.09508
     -0.83542     -0.05974      0.97896
      0.09508      0.97896      0.10441
  FORCES: max atom, RMS     0.113779    0.057274
  FORCE total and by dimension    0.524925    0.100557
  Stress total and by dimension    1.829993    0.978962

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -369.415890  see above
  kinetic energy EKIN   =         0.024670
  kin. lattice  EKIN_LAT=         0.000000  (temperature    2.30 K)
  nose potential ES     =        -0.115437
  nose kinetic   EPS    =         0.087264
  ---------------------------------------------------
  total energy   ETOTAL =      -369.419394 eV

  maximum distance moved by ions :      0.36E-03


 mean value of Nose-termostat <S>:     0.976 mean value of <T> :     2.299
 mean temperature <T/S>/<1/S>  :     2.299

    WAVPRE:  cpu time    0.0820: real time    0.0834
 FEWALD executed in parallel
    FEWALD:  cpu time    0.0030: real time    0.0024
    GENKIN:  cpu time    0.0000: real time    0.0009

 real space projection operators:
  total allocation   :      15094.44 KBytes
  max/ min on nodes  :       3774.36       3772.95

    ORTHCH:  cpu time    0.0900: real time    0.0896
 Prediction of Wavefunctions ALPHA= 2.014 BETA=-1.022
     LOOP+:  cpu time    4.1054: real time    4.1560


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


    POTLOK:  cpu time    0.0640: real time    0.0651
    SETDIJ:  cpu time    0.0060: real time    0.0054
     EDDAV:  cpu time    0.7489: real time    0.7501
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0460: real time    0.0465
    MIXING:  cpu time    0.0030: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.8709: real time    0.8729

 eigenvalue-minimisations  :   378
 total energy-change (2. order) :-0.2829295E-02  (-0.1007565E-04)
 number of electron     351.9999993 magnetization 
 augmentation part      -42.0442931 magnetization 

 Broyden mixing:
  rms(total) = 0.29439E-03    rms(broyden)= 0.29436E-03
  rms(prec ) = 0.40496E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11225.87832107
  -Hartree energ DENC   =     -3497.34307832
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.26906188
  PAW double counting   =      5791.30562107    -5406.30571198
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1248.73136368
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.41871910 eV

  energy without entropy =     -369.41871910  energy(sigma->0) =     -369.41871910


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




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


    POTLOK:  cpu time    0.0610: real time    0.0639
    SETDIJ:  cpu time    0.0060: real time    0.0054
    EDDIAG:  cpu time    0.1390: real time    0.1390
  RMM-DIIS:  cpu time    0.3459: real time    0.3456
    ORTHCH:  cpu time    0.0120: real time    0.0124
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0470: real time    0.0462
    MIXING:  cpu time    0.0040: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    0.6189: real time    0.6276

 eigenvalue-minimisations  :   259
 total energy-change (2. order) :-0.1372022E-04  (-0.1388078E-04)
 number of electron     351.9999993 magnetization 
 augmentation part      -42.0442329 magnetization 

 Broyden mixing:
  rms(total) = 0.15660E-03    rms(broyden)= 0.15658E-03
  rms(prec ) = 0.22796E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4778
  2.3956  2.3956  2.2614  1.5000  1.5000  1.6722  1.6722  1.6317  1.6317  1.1827
  1.1827  0.6177  0.8631  0.8631  0.7975

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11225.87832107
  -Hartree energ DENC   =     -3497.34377182
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.26922914
  PAW double counting   =      5791.31182054    -5406.31194527
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1248.73081734
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.41873282 eV

  energy without entropy =     -369.41873282  energy(sigma->0) =     -369.41873282


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




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


    POTLOK:  cpu time    0.0640: real time    0.0642
    SETDIJ:  cpu time    0.0060: real time    0.0054
    EDDIAG:  cpu time    0.1390: real time    0.1395
  RMM-DIIS:  cpu time    0.3220: real time    0.3223
    ORTHCH:  cpu time    0.0140: real time    0.0126
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0460: real time    0.0470
    MIXING:  cpu time    0.0050: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time    0.5969: real time    0.6053

 eigenvalue-minimisations  :   239
 total energy-change (2. order) :-0.2452372E-05  (-0.2697700E-05)
 number of electron     351.9999993 magnetization 
 augmentation part      -42.0442384 magnetization 

 Broyden mixing:
  rms(total) = 0.14929E-03    rms(broyden)= 0.14927E-03
  rms(prec ) = 0.22058E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4737
  2.3971  2.3971  2.2916  1.6494  1.6494  1.8373  1.5736  1.5736  1.5569  1.2248
  1.2248  0.8928  0.8928  0.8092  0.8092  0.7994

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11225.87832107
  -Hartree energ DENC   =     -3497.34246966
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.26906431
  PAW double counting   =      5791.30782674    -5406.30791706
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1248.73199154
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.41873527 eV

  energy without entropy =     -369.41873527  energy(sigma->0) =     -369.41873527


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




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


    POTLOK:  cpu time    0.0620: real time    0.0636
    SETDIJ:  cpu time    0.0060: real time    0.0054
    EDDIAG:  cpu time    0.1400: real time    0.1394
  RMM-DIIS:  cpu time    0.2750: real time    0.2759
    ORTHCH:  cpu time    0.0130: real time    0.0125
       DOS:  cpu time    0.0010: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.4989: real time    0.5068

 eigenvalue-minimisations  :   137
 total energy-change (2. order) :-0.5669899E-06  (-0.7378868E-06)
 number of electron     351.9999993 magnetization 
 augmentation part      -42.0442384 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11225.87832107
  -Hartree energ DENC   =     -3497.33985947
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.26888065
  PAW double counting   =      5791.30723888    -5406.30733297
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1248.73441486
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.41873584 eV

  energy without entropy =     -369.41873584  energy(sigma->0) =     -369.41873584


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




 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 -27.4185       2 -27.4202       3 -27.4149       4 -27.4147       5 -27.3352
       6 -27.3422       7 -27.3208       8 -27.3347       9 -27.3279      10 -27.3189
      11 -27.3346      12 -27.3363      13 -27.4165      14 -27.4048      15 -27.4201
      16 -27.4041      17 -27.9008      18 -27.8962      19 -27.8903      20 -27.8881
      21 -27.6369      22 -27.6273      23 -27.6289      24 -27.6300      25 -27.4174
      26 -27.4165      27 -27.4255      28 -27.4111      29 -88.1315      30 -88.1433
      31 -88.1366      32 -88.1277      33 -88.3547      34 -88.3455      35 -88.3591
      36 -88.3422      37 -87.9725      38 -87.9779      39 -87.9694      40 -87.9678
      41 -88.6265      42 -88.6340      43 -88.6374      44 -88.6230      45 -88.5781
      46 -88.5839      47 -88.5780      48 -88.5720      49 -88.5066      50 -88.4956
      51 -88.4896      52 -88.5011      53 -89.7413      54 -89.7539      55 -89.7583
      56 -89.7362      57 -88.8697      58 -88.8620      59 -88.8837      60 -88.8589
      61 -88.7380      62 -88.7255      63 -88.7346      64 -88.7243      65 -88.8355
      66 -88.8533      67 -88.8382      68 -88.8448      69 -88.4450      70 -88.4371
      71 -88.4342      72 -88.4337      73 -88.3479      74 -88.3341      75 -88.3444
      76 -88.3357      77 -88.4124      78 -88.4199      79 -88.4014      80 -88.4062
      81 -88.4457      82 -88.4468      83 -88.4583      84 -88.4359
 
 
 
 E-fermi :   1.9745     XC(G=0):  -8.1276     alpha+bet : -8.9960


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.6274      2.00000
      2     -13.5822      2.00000
      3     -13.5747      2.00000
      4     -13.5584      2.00000
      5     -12.9663      2.00000
      6     -12.9634      2.00000
      7     -12.9376      2.00000
      8     -12.9287      2.00000
      9     -12.9259      2.00000
     10     -12.9152      2.00000
     11     -12.9039      2.00000
     12     -12.8708      2.00000
     13     -10.8462      2.00000
     14     -10.8404      2.00000
     15     -10.8304      2.00000
     16     -10.8023      2.00000
     17     -10.5168      2.00000
     18     -10.4772      2.00000
     19     -10.4491      2.00000
     20     -10.4285      2.00000
     21     -10.4164      2.00000
     22     -10.4025      2.00000
     23     -10.3159      2.00000
     24     -10.2975      2.00000
     25     -10.2587      2.00000
     26     -10.2439      2.00000
     27     -10.2277      2.00000
     28     -10.2250      2.00000
     29     -10.2076      2.00000
     30     -10.1820      2.00000
     31     -10.0639      2.00000
     32     -10.0614      2.00000
     33     -10.0395      2.00000
     34     -10.0293      2.00000
     35     -10.0210      2.00000
     36     -10.0150      2.00000
     37      -9.9693      2.00000
     38      -9.9604      2.00000
     39      -9.9368      2.00000
     40      -9.9215      2.00000
     41      -9.9112      2.00000
     42      -9.9051      2.00000
     43      -9.8629      2.00000
     44      -9.8395      2.00000
     45      -6.7644      2.00000
     46      -6.7465      2.00000
     47      -6.7334      2.00000
     48      -6.5510      2.00000
     49      -6.1669      2.00000
     50      -5.7994      2.00000
     51      -5.7044      2.00000
     52      -5.6929      2.00000
     53      -5.6895      2.00000
     54      -5.6752      2.00000
     55      -5.6040      2.00000
     56      -5.5190      2.00000
     57      -3.8906      2.00000
     58      -3.8387      2.00000
     59      -3.8226      2.00000
     60      -3.7026      2.00000
     61      -3.4387      2.00000
     62      -3.2638      2.00000
     63      -3.2386      2.00000
     64      -3.1900      2.00000
     65      -3.1859      2.00000
     66      -3.0846      2.00000
     67      -3.0557      2.00000
     68      -3.0049      2.00000
     69      -2.9715      2.00000
     70      -2.8804      2.00000
     71      -2.8600      2.00000
     72      -2.7734      2.00000
     73      -2.7661      2.00000
     74      -2.7600      2.00000
     75      -2.6753      2.00000
     76      -2.6730      2.00000
     77      -2.6522      2.00000
     78      -2.5786      2.00000
     79      -2.5540      2.00000
     80      -2.5149      2.00000
     81      -2.4666      2.00000
     82      -2.4286      2.00000
     83      -2.4110      2.00000
     84      -2.3742      2.00000
     85      -2.3610      2.00000
     86      -2.3027      2.00000
     87      -2.2620      2.00000
     88      -2.2127      2.00000
     89      -2.2075      2.00000
     90      -2.0790      2.00000
     91      -2.0348      2.00000
     92      -2.0237      2.00000
     93      -1.1120      2.00000
     94      -1.0405      2.00000
     95      -0.8552      2.00000
     96      -0.8288      2.00000
     97      -0.7560      2.00000
     98      -0.7249      2.00000
     99      -0.7108      2.00000
    100      -0.6485      2.00000
    101      -0.6456      2.00000
    102      -0.6433      2.00000
    103      -0.5848      2.00000
    104      -0.4753      2.00000
    105      -0.4634      2.00000
    106      -0.4307      2.00000
    107      -0.3939      2.00000
    108      -0.3493      2.00000
    109      -0.3072      2.00000
    110      -0.2974      2.00000
    111      -0.2795      2.00000
    112      -0.1629      2.00000
    113      -0.1594      2.00000
    114      -0.1534      2.00000
    115      -0.1170      2.00000
    116      -0.0664      2.00000
    117      -0.0610      2.00000
    118      -0.0307      2.00000
    119      -0.0233      2.00000
    120      -0.0137      2.00000
    121       0.0569      2.00000
    122       0.0582      2.00000
    123       0.1575      2.00000
    124       0.1997      2.00000
    125       0.2008      2.00000
    126       0.2027      2.00000
    127       0.2703      2.00000
    128       0.2880      2.00000
    129       0.2903      2.00000
    130       0.3184      2.00000
    131       0.3407      2.00000
    132       0.3885      2.00000
    133       0.3999      2.00000
    134       0.4211      2.00000
    135       0.4696      2.00000
    136       0.4962      2.00000
    137       0.5135      2.00000
    138       0.5397      2.00000
    139       0.5409      2.00000
    140       0.5790      2.00000
    141       0.6019      2.00000
    142       0.6177      2.00000
    143       0.6637      2.00000
    144       0.6734      2.00000
    145       0.7038      2.00000
    146       0.7481      2.00000
    147       0.7655      2.00000
    148       0.7869      2.00000
    149       0.8049      2.00000
    150       0.8323      2.00000
    151       0.8875      2.00000
    152       0.9067      2.00000
    153       0.9560      2.00000
    154       1.0051      2.00000
    155       1.0230      2.00000
    156       1.0317      2.00000
    157       1.0409      2.00000
    158       1.0872      2.00000
    159       1.0957      2.00000
    160       1.0999      2.00000
    161       1.1257      2.00000
    162       1.1886      2.00000
    163       1.2111      2.00000
    164       1.2334      2.00000
    165       1.2855      2.00000
    166       1.3091      2.00000
    167       1.3373      2.00000
    168       1.3508      2.00000
    169       1.3856      2.00000
    170       1.4062      2.00000
    171       1.4457      2.00000
    172       1.5464      2.00000
    173       1.5611      2.00000
    174       1.5705      2.00000
    175       1.6846      2.00000
    176       1.7089      2.00000
    177       4.2222      0.00000
    178       4.2559      0.00000
    179       4.3896      0.00000
    180       4.5832      0.00000
    181       4.5967      0.00000
    182       4.6221      0.00000
    183       4.6468      0.00000
    184       4.9100      0.00000
    185       4.9449      0.00000
    186       5.0174      0.00000
    187       5.0404      0.00000
    188       5.1858      0.00000
    189       5.2120      0.00000
    190       5.2219      0.00000
    191       5.3458      0.00000
    192       5.3571      0.00000
    193       5.3641      0.00000
    194       5.5970      0.00000
    195       5.6028      0.00000
    196       5.6336      0.00000
    197       5.6879      0.00000
    198       5.8095      0.00000
    199       5.8231      0.00000
    200       5.8369      0.00000
    201       5.9384      0.00000
    202       5.9455      0.00000
    203       5.9681      0.00000
    204       5.9955      0.00000
    205       6.0057      0.00000
    206       6.1167      0.00000
    207       6.1413      0.00000
    208       6.1908      0.00000
    209       6.2396      0.00000
    210       6.2631      0.00000
    211       6.4225      0.00000
    212       6.4362      0.00000
    213       6.4739      0.00000
    214       6.5171      0.00000
    215       6.5503      0.00000
    216       6.6373      0.00000
    217       6.6520      0.00000
    218       6.8081      0.00000
    219       6.8480      0.00000
    220       6.8731      0.00000
    221       6.9249      0.00000
    222       6.9856      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  -0.061  -0.028  -0.000  -0.033
 -0.061   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
 -0.033   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        0.082   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        0.077   0.137   0.000   0.214
 11        0.077   0.136   0.000   0.213
 12        0.077   0.135   0.000   0.212
 13        0.074   0.129   0.000   0.203
 14        0.074   0.129   0.000   0.203
 15        0.073   0.128   0.000   0.202
 16        0.074   0.129   0.000   0.203
 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   0.134   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        0.978   1.373   0.000   2.351
 30        0.979   1.370   0.000   2.349
 31        0.978   1.373   0.000   2.352
 32        0.978   1.372   0.000   2.350
 33        0.978   1.368   0.000   2.346
 34        0.978   1.369   0.000   2.347
 35        0.978   1.369   0.000   2.347
 36        0.978   1.370   0.000   2.348
 37        0.971   1.367   0.000   2.338
 38        0.971   1.366   0.000   2.336
 39        0.971   1.368   0.000   2.338
 40        0.971   1.367   0.000   2.338
 41        1.342   2.413   0.000   3.756
 42        1.343   2.410   0.000   3.754
 43        1.343   2.414   0.000   3.756
 44        1.343   2.413   0.000   3.756
 45        1.336   2.438   0.000   3.774
 46        1.336   2.436   0.000   3.773
 47        1.336   2.438   0.000   3.775
 48        1.336   2.438   0.000   3.774
 49        1.348   2.415   0.000   3.764
 50        1.348   2.416   0.000   3.764
 51        1.348   2.414   0.000   3.763
 52        1.348   2.416   0.000   3.764
 53        1.366   2.337   0.000   3.703
 54        1.365   2.339   0.000   3.704
 55        1.365   2.339   0.000   3.705
 56        1.365   2.339   0.000   3.704
 57        1.340   2.414   0.000   3.753
 58        1.340   2.413   0.000   3.753
 59        1.340   2.416   0.000   3.756
 60        1.340   2.414   0.000   3.754
 61        1.339   2.425   0.000   3.764
 62        1.339   2.425   0.000   3.763
 63        1.339   2.424   0.000   3.763
 64        1.339   2.425   0.000   3.764
 65        1.339   2.425   0.000   3.763
 66        1.339   2.425   0.000   3.764
 67        1.338   2.426   0.000   3.764
 68        1.338   2.425   0.000   3.763
 69        1.333   2.434   0.000   3.767
 70        1.333   2.432   0.000   3.765
 71        1.333   2.433   0.000   3.767
 72        1.333   2.432   0.000   3.765
 73        1.336   2.440   0.000   3.777
 74        1.336   2.440   0.000   3.776
 75        1.336   2.442   0.000   3.778
 76        1.336   2.440   0.000   3.776
 77        1.343   2.419   0.000   3.762
 78        1.343   2.418   0.000   3.761
 79        1.343   2.419   0.000   3.761
 80        1.343   2.419   0.000   3.761
 81        1.338   2.419   0.000   3.757
 82        1.338   2.417   0.000   3.756
 83        1.338   2.421   0.000   3.759
 84        1.338   2.417   0.000   3.756
------------------------------------------------
tot       72.857 126.427   0.000 199.284
 
    CHARGE:  cpu time    0.0440: real time    0.0443
    FORLOC:  cpu time    0.0350: real time    0.0348
    FORNL :  cpu time    0.2860: real time    0.2855
    STRESS:  cpu time    0.8399: real time    0.8404
    FORCOR:  cpu time    0.0960: real time    0.0971
    FORHAR:  cpu time    0.0490: real time    0.0477
    MIXING:  cpu time    0.0040: real time    0.0043
    OFIELD:  cpu time    0.0000: real time    0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   285.36422   285.36422   285.36422
  Ewald   -4113.49317 -3692.30792 -3420.15657    37.15800   -34.34282    36.82662
  Hartree  1058.92069  1209.95279  1228.46416    61.68846   -61.52707    35.99014
  E(xc)   -1200.70073 -1199.80699 -1199.28244    -0.11992     0.03780     0.31847
  Local   -3361.86637 -3899.13236 -4154.02638  -109.00082   111.12768   -73.14809
  n-local  3882.90748  3904.96631  3920.80880     0.08977    -1.65272    -3.67973
  augment  -883.25917  -881.03467  -878.42229    -0.86373     1.32351    -0.12598
  Kinetic  4332.01464  4271.77204  4217.60838    10.27325   -13.97389     3.98031
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.11241    -0.22656     0.35788    -0.77498     0.99248     0.16174
  in kB      -0.10276    -0.20710     0.32715    -0.70842     0.90724     0.14785
  external pressure =        0.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =      0.02 kB
  Total+kin.    -0.093      -0.184       0.343      -0.707       0.903       0.146

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

  length of vectors
    12.842161790 12.395780402 12.642232095     0.086860435  0.084766209  0.087346551


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.573E+01 -.465E+01 0.957E+00   0.529E+01 0.427E+01 -.934E+00   0.427E+00 0.364E+00 0.306E-02   -.554E-04 0.157E-04 -.401E-04
   -.557E+01 -.463E+01 0.937E+00   0.515E+01 0.425E+01 -.924E+00   0.387E+00 0.381E+00 0.127E-01   -.813E-04 0.165E-04 -.119E-04
   0.562E+01 0.473E+01 -.971E+00   -.519E+01 -.433E+01 0.945E+00   -.393E+00 -.398E+00 -.618E-03   0.105E-04 -.417E-05 0.384E-04
   0.574E+01 0.472E+01 -.101E+01   -.531E+01 -.432E+01 0.992E+00   -.417E+00 -.390E+00 0.443E-03   0.621E-04 0.132E-04 -.612E-05
   -.467E+01 0.135E+01 0.924E+00   0.447E+01 -.147E+01 -.118E+01   0.200E+00 0.138E+00 0.267E+00   -.926E-04 -.411E-05 0.727E-04
   -.474E+01 0.149E+01 0.948E+00   0.452E+01 -.160E+01 -.119E+01   0.214E+00 0.104E+00 0.253E+00   -.276E-04 0.384E-04 0.476E-05
   0.478E+01 -.135E+01 -.876E+00   -.456E+01 0.146E+01 0.112E+01   -.227E+00 -.133E+00 -.256E+00   0.373E-05 0.167E-04 -.601E-04
   0.462E+01 -.148E+01 -.961E+00   -.441E+01 0.160E+01 0.120E+01   -.200E+00 -.113E+00 -.250E+00   -.378E-04 -.611E-04 -.446E-04
   -.386E+01 -.350E+01 -.425E+01   0.381E+01 0.337E+01 0.434E+01   0.466E-01 0.137E+00 -.498E-01   0.877E-04 0.417E-05 0.395E-04
   -.392E+01 -.372E+01 -.437E+01   0.388E+01 0.356E+01 0.443E+01   0.500E-01 0.185E+00 -.256E-01   0.237E-04 -.317E-04 0.840E-04
   0.383E+01 0.338E+01 0.428E+01   -.379E+01 -.325E+01 -.435E+01   -.267E-01 -.119E+00 0.480E-01   -.344E-04 -.845E-05 -.268E-04
   0.395E+01 0.352E+01 0.428E+01   -.390E+01 -.337E+01 -.435E+01   -.588E-01 -.153E+00 0.416E-01   -.190E-04 0.101E-04 -.272E-04
   0.547E+01 -.193E+00 -.410E+00   -.507E+01 0.273E+00 0.369E+00   -.412E+00 -.505E-01 0.887E-01   0.640E-05 -.122E-04 0.314E-04
   0.545E+01 -.112E+00 -.275E+00   -.505E+01 0.196E+00 0.249E+00   -.407E+00 -.666E-01 0.579E-01   -.205E-04 -.333E-05 -.146E-06
   -.521E+01 -.622E-01 0.336E+00   0.483E+01 -.288E-01 -.295E+00   0.363E+00 0.998E-01 -.735E-01   0.553E-04 -.133E-04 -.383E-04
   -.547E+01 0.240E+00 0.341E+00   0.508E+01 -.320E+00 -.310E+00   0.415E+00 0.406E-01 -.692E-01   0.766E-04 0.205E-04 -.145E-04
   -.232E+01 0.265E+01 -.170E+01   0.250E+01 -.249E+01 0.180E+01   -.184E+00 -.201E+00 -.436E-01   0.174E-04 -.500E-04 -.534E-04
   -.251E+01 0.271E+01 -.121E+01   0.268E+01 -.253E+01 0.135E+01   -.145E+00 -.219E+00 -.123E+00   0.303E-04 -.152E-04 -.222E-05
   0.234E+01 -.280E+01 0.140E+01   -.252E+01 0.262E+01 -.151E+01   0.177E+00 0.215E+00 0.885E-01   -.655E-04 -.456E-04 0.802E-05
   0.248E+01 -.274E+01 0.137E+01   -.264E+01 0.256E+01 -.150E+01   0.129E+00 0.213E+00 0.105E+00   -.277E-04 0.721E-04 0.146E-05
   -.103E+01 -.495E+01 0.344E+01   0.526E+00 0.477E+01 -.327E+01   0.540E+00 0.246E+00 -.159E+00   -.463E-04 0.149E-04 -.290E-04
   -.105E+01 -.491E+01 0.334E+01   0.543E+00 0.471E+01 -.319E+01   0.532E+00 0.257E+00 -.139E+00   -.467E-04 0.288E-04 0.494E-04
   0.986E+00 0.490E+01 -.342E+01   -.480E+00 -.471E+01 0.325E+01   -.522E+00 -.256E+00 0.161E+00   0.219E-04 -.417E-04 -.383E-05
   0.896E+00 0.499E+01 -.357E+01   -.410E+00 -.482E+01 0.340E+01   -.491E+00 -.243E+00 0.174E+00   0.660E-04 0.384E-05 -.130E-04
   -.293E+01 -.703E+00 0.462E+01   0.298E+01 0.741E+00 -.413E+01   -.411E-01 -.212E-02 -.511E+00   0.981E-04 0.398E-04 0.322E-04
   -.265E+01 -.873E+00 0.443E+01   0.272E+01 0.896E+00 -.395E+01   -.863E-01 0.215E-01 -.469E+00   0.919E-04 0.578E-05 -.408E-04
   0.283E+01 0.839E+00 -.458E+01   -.289E+01 -.872E+00 0.409E+01   0.580E-01 -.152E-01 0.510E+00   -.251E-04 -.508E-05 -.103E-04
   0.284E+01 0.831E+00 -.460E+01   -.289E+01 -.856E+00 0.410E+01   0.514E-01 -.193E-01 0.517E+00   -.591E-04 -.331E-04 -.166E-04
   0.275E+02 -.102E+02 -.520E+01   -.300E+02 0.121E+02 0.537E+01   0.255E+01 -.190E+01 -.182E+00   -.295E-03 -.338E-03 -.291E-03
   0.281E+02 -.104E+02 -.506E+01   -.306E+02 0.123E+02 0.520E+01   0.249E+01 -.184E+01 -.120E+00   0.151E-04 -.296E-03 -.312E-04
   -.274E+02 0.103E+02 0.503E+01   0.299E+02 -.123E+02 -.520E+01   -.261E+01 0.192E+01 0.146E+00   0.140E-03 0.169E-03 0.633E-03
   -.278E+02 0.112E+02 0.477E+01   0.303E+02 -.130E+02 -.492E+01   -.255E+01 0.170E+01 0.152E+00   0.362E-03 0.778E-03 0.784E-04
   -.118E+02 -.936E+01 -.118E+02   0.129E+02 0.947E+01 0.130E+02   -.108E+01 -.190E+00 -.125E+01   0.517E-04 0.237E-03 0.814E-03
   -.124E+02 -.920E+01 -.119E+02   0.135E+02 0.936E+01 0.131E+02   -.107E+01 -.198E+00 -.118E+01   -.411E-03 -.187E-04 0.304E-03
   0.118E+02 0.100E+02 0.122E+02   -.129E+02 -.101E+02 -.134E+02   0.114E+01 0.181E-01 0.111E+01   -.347E-03 0.604E-03 -.133E-03
   0.123E+02 0.938E+01 0.117E+02   -.133E+02 -.950E+01 -.129E+02   0.104E+01 0.175E+00 0.126E+01   0.108E-03 0.824E-04 -.755E-03
   0.153E+02 0.288E+00 -.967E+01   -.152E+02 -.207E+00 0.912E+01   -.827E-01 -.617E-01 0.477E+00   -.945E-03 -.181E-03 0.822E-03
   0.154E+02 0.102E+01 -.945E+01   -.153E+02 -.872E+00 0.899E+01   -.932E-01 -.215E+00 0.417E+00   -.668E-03 0.547E-03 0.588E-03
   -.152E+02 -.463E+00 0.965E+01   0.151E+02 0.327E+00 -.916E+01   0.167E-02 0.164E+00 -.449E+00   0.162E-02 -.370E-03 -.702E-03
   -.155E+02 -.124E+01 0.984E+01   0.154E+02 0.110E+01 -.933E+01   0.910E-01 0.245E+00 -.463E+00   0.541E-03 -.108E-02 -.627E-03
   0.725E+02 0.480E+02 0.639E+02   -.736E+02 -.504E+02 -.649E+02   0.118E+01 0.244E+01 0.109E+01   0.214E-03 0.462E-03 0.455E-03
   0.723E+02 0.476E+02 0.639E+02   -.734E+02 -.500E+02 -.650E+02   0.118E+01 0.250E+01 0.112E+01   0.482E-03 0.533E-03 0.462E-03
   -.727E+02 -.482E+02 -.645E+02   0.738E+02 0.506E+02 0.656E+02   -.112E+01 -.242E+01 -.107E+01   -.384E-03 -.101E-02 -.715E-03
   -.725E+02 -.482E+02 -.644E+02   0.737E+02 0.506E+02 0.655E+02   -.115E+01 -.244E+01 -.102E+01   -.230E-03 -.189E-03 -.813E-03
   0.422E+02 0.530E+01 -.758E+02   -.429E+02 -.526E+01 0.789E+02   0.674E+00 -.812E-01 -.314E+01   -.294E-03 -.178E-03 -.491E-03
   0.422E+02 0.508E+01 -.750E+02   -.429E+02 -.505E+01 0.782E+02   0.702E+00 -.703E-01 -.324E+01   0.708E-04 -.238E-03 -.178E-03
   -.423E+02 -.524E+01 0.759E+02   0.429E+02 0.520E+01 -.791E+02   -.699E+00 0.977E-01 0.314E+01   0.198E-03 0.223E-03 0.114E-02
   -.423E+02 -.495E+01 0.757E+02   0.429E+02 0.493E+01 -.789E+02   -.668E+00 0.716E-02 0.313E+01   0.202E-03 0.618E-03 0.408E-03
   0.478E+02 -.973E+02 0.268E+02   -.486E+02 0.992E+02 -.284E+02   0.801E+00 -.199E+01 0.159E+01   -.740E-04 0.434E-03 -.231E-03
   0.480E+02 -.978E+02 0.269E+02   -.488E+02 0.997E+02 -.285E+02   0.827E+00 -.189E+01 0.162E+01   -.334E-03 0.821E-05 -.832E-04
   -.478E+02 0.971E+02 -.266E+02   0.486E+02 -.990E+02 0.283E+02   -.825E+00 0.201E+01 -.162E+01   0.570E-03 -.389E-03 0.401E-03
   -.478E+02 0.980E+02 -.269E+02   0.486E+02 -.999E+02 0.285E+02   -.824E+00 0.187E+01 -.158E+01   0.144E-03 0.952E-04 0.686E-03
   -.636E+01 0.598E+02 0.529E+02   0.641E+01 -.640E+02 -.565E+02   -.373E-01 0.427E+01 0.366E+01   -.112E-02 -.223E-03 -.674E-04
   -.594E+01 0.595E+02 0.531E+02   0.599E+01 -.638E+02 -.566E+02   -.506E-01 0.425E+01 0.363E+01   -.704E-03 -.212E-04 0.220E-03
   0.557E+01 -.596E+02 -.530E+02   -.559E+01 0.639E+02 0.566E+02   0.402E-01 -.425E+01 -.361E+01   0.240E-03 0.840E-04 0.725E-04
   0.580E+01 -.597E+02 -.533E+02   -.586E+01 0.640E+02 0.568E+02   0.562E-01 -.427E+01 -.362E+01   0.101E-02 0.236E-03 -.275E-03
   -.912E+02 0.453E+02 0.325E+02   0.933E+02 -.470E+02 -.339E+02   -.214E+01 0.166E+01 0.140E+01   0.718E-03 0.337E-03 0.283E-03
   -.914E+02 0.455E+02 0.322E+02   0.935E+02 -.471E+02 -.336E+02   -.213E+01 0.166E+01 0.138E+01   0.434E-03 -.344E-04 -.451E-03
   0.921E+02 -.457E+02 -.328E+02   -.942E+02 0.473E+02 0.341E+02   0.205E+01 -.157E+01 -.135E+01   -.285E-03 -.119E-03 -.328E-03
   0.914E+02 -.454E+02 -.321E+02   -.935E+02 0.470E+02 0.335E+02   0.214E+01 -.164E+01 -.141E+01   -.596E-03 0.161E-03 0.356E-04
   0.507E+01 0.586E+01 -.103E+03   -.479E+01 -.621E+01 0.106E+03   -.268E+00 0.374E+00 -.315E+01   0.287E-03 0.438E-03 -.143E-02
   0.459E+01 0.555E+01 -.102E+03   -.430E+01 -.587E+01 0.106E+03   -.251E+00 0.317E+00 -.317E+01   -.769E-03 0.131E-03 -.132E-02
   -.514E+01 -.506E+01 0.102E+03   0.486E+01 0.537E+01 -.105E+03   0.263E+00 -.327E+00 0.321E+01   -.832E-03 0.280E-03 0.158E-02
   -.483E+01 -.574E+01 0.103E+03   0.455E+01 0.605E+01 -.106E+03   0.256E+00 -.297E+00 0.310E+01   0.930E-04 0.155E-03 0.130E-02
   -.790E+01 -.913E+02 0.100E+02   0.724E+01 0.942E+02 -.107E+02   0.673E+00 -.287E+01 0.631E+00   -.515E-03 0.147E-03 -.226E-03
   -.745E+01 -.909E+02 0.101E+02   0.680E+01 0.938E+02 -.108E+02   0.657E+00 -.288E+01 0.675E+00   -.196E-03 0.618E-03 0.243E-03
   0.778E+01 0.910E+02 -.101E+02   -.712E+01 -.939E+02 0.107E+02   -.676E+00 0.286E+01 -.660E+00   -.194E-03 -.950E-03 0.117E-03
   0.766E+01 0.907E+02 -.975E+01   -.700E+01 -.936E+02 0.104E+02   -.669E+00 0.294E+01 -.689E+00   0.111E-03 0.125E-03 0.117E-03
   0.211E+02 0.946E+00 -.937E+02   -.217E+02 -.126E+01 0.968E+02   0.657E+00 0.289E+00 -.298E+01   -.659E-03 0.657E-04 -.495E-03
   0.210E+02 0.116E+01 -.935E+02   -.216E+02 -.146E+01 0.965E+02   0.662E+00 0.285E+00 -.304E+01   -.436E-03 0.101E-02 -.762E-03
   -.208E+02 -.101E+01 0.941E+02   0.214E+02 0.135E+01 -.971E+02   -.594E+00 -.320E+00 0.296E+01   0.112E-02 -.664E-03 0.626E-03
   -.212E+02 -.162E+01 0.936E+02   0.218E+02 0.195E+01 -.967E+02   -.658E+00 -.300E+00 0.301E+01   0.496E-03 -.122E-02 0.389E-03
   0.790E+01 -.930E+02 0.543E+01   -.730E+01 0.958E+02 -.588E+01   -.645E+00 -.283E+01 0.459E+00   -.553E-03 0.472E-03 0.781E-03
   0.774E+01 -.928E+02 0.531E+01   -.713E+01 0.957E+02 -.577E+01   -.651E+00 -.287E+01 0.511E+00   -.103E-02 0.315E-03 0.348E-03
   -.780E+01 0.935E+02 -.563E+01   0.719E+01 -.963E+02 0.607E+01   0.643E+00 0.276E+01 -.454E+00   0.813E-03 -.283E-04 -.794E-03
   -.740E+01 0.934E+02 -.534E+01   0.679E+01 -.962E+02 0.580E+01   0.650E+00 0.281E+01 -.502E+00   0.146E-02 -.179E-04 -.727E-03
   -.799E+02 0.571E+02 0.434E+02   0.814E+02 -.582E+02 -.445E+02   -.149E+01 0.107E+01 0.109E+01   -.336E-03 -.846E-03 -.143E-03
   -.792E+02 0.570E+02 0.429E+02   0.806E+02 -.582E+02 -.439E+02   -.154E+01 0.112E+01 0.113E+01   0.228E-03 -.235E-03 -.650E-03
   0.796E+02 -.568E+02 -.430E+02   -.811E+02 0.580E+02 0.441E+02   0.155E+01 -.109E+01 -.110E+01   -.163E-03 0.499E-03 0.441E-03
   0.795E+02 -.575E+02 -.430E+02   -.810E+02 0.586E+02 0.441E+02   0.150E+01 -.111E+01 -.113E+01   -.374E-03 -.207E-03 0.539E-03
   0.916E+02 0.193E+02 0.441E+02   -.935E+02 -.193E+02 -.461E+02   0.191E+01 -.734E-01 0.204E+01   0.311E-03 0.315E-03 0.445E-03
   0.907E+02 0.190E+02 0.438E+02   -.927E+02 -.190E+02 -.458E+02   0.201E+01 -.331E-01 0.205E+01   -.770E-04 0.512E-03 0.353E-03
   -.915E+02 -.194E+02 -.443E+02   0.934E+02 0.194E+02 0.463E+02   -.187E+01 0.718E-01 -.201E+01   0.651E-03 -.744E-03 -.678E-03
   -.911E+02 -.195E+02 -.437E+02   0.930E+02 0.194E+02 0.457E+02   -.194E+01 0.360E-01 -.207E+01   0.169E-03 -.820E-03 -.215E-03
 -----------------------------------------------------------------------------------------------
   0.221E-01 0.827E-01 -.920E-01   -.199E-12 0.817E-13 -.497E-13   -.212E-01 -.831E-01 0.940E-01   0.570E-04 0.239E-03 0.998E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92569      5.45901      8.32277        -0.013670     -0.015570      0.026280
      6.15285     11.35978      6.91575        -0.032951     -0.006947      0.024761
      7.97543      0.40659     -2.16877         0.032376      0.001446     -0.026395
      9.20176      6.31277     -3.58060         0.015754      0.005381     -0.018346
      5.09374      2.80219     -1.21991        -0.001835      0.015592      0.014284
      6.31812      8.72208     -2.63236        -0.000333     -0.008763      0.014187
      7.81936      3.04771      7.37224        -0.003856     -0.020912     -0.009812
      9.02890      8.95117      5.96404         0.008306      0.005190     -0.006790
     10.28328      2.83467     -1.11577        -0.000730      0.002230      0.032689
     11.50583      8.73156     -2.52464         0.008401      0.028805      0.036123
      2.61613      3.01215      7.27263         0.006560      0.015442     -0.024212
      3.84468      8.92942      5.85609        -0.012647     -0.005440     -0.032808
      0.52169      0.94793      9.13641        -0.012885      0.029024      0.047189
      1.74280      6.86065      7.72886        -0.012190      0.018070      0.031915
     12.39437      4.89597     -2.98870        -0.017101      0.008844     -0.033174
     13.60509     10.81968     -4.39089         0.015328     -0.040017     -0.037804
      8.38282      1.71367      4.74156        -0.001039     -0.033206      0.055811
      9.60360      7.61751      3.35101         0.023748     -0.037170      0.012578
      4.51526      4.12853      1.39985        -0.000244      0.043373     -0.029097
      5.75251     10.03240     -0.00576        -0.028463      0.031263     -0.022157
      4.36203      1.66536      4.27137         0.032944      0.068247      0.009873
      5.58620      7.58467      2.85774         0.021492      0.061981      0.007722
      8.53773      4.17551      1.88348        -0.016379     -0.061324     -0.006843
      9.75333     10.09992      0.46792        -0.004544     -0.067555      0.009355
     10.95865      4.17755      5.69304         0.006513      0.035412     -0.021688
     12.19387     10.08572      4.27926        -0.015676      0.044567      0.003194
      1.93930      1.68360      0.45824        -0.000822     -0.047804      0.017738
      3.15881      7.59430     -0.95669        -0.000359     -0.045040      0.024362
      3.61996      5.60296      4.48195         0.047491     -0.013443     -0.017381
      4.83744     11.51395      3.07120         0.011978     -0.004256      0.020219
      9.28851      0.24776      1.67553        -0.043268      0.006477     -0.028726
     10.51000      6.15925      0.26262        -0.049113     -0.056668      0.001468
      7.28444      5.64914      5.11724        -0.005880     -0.077863     -0.024078
      8.50301     11.55493      3.70323         0.033910     -0.034425      0.027466
      5.62167      0.21014      1.04282         0.016894     -0.057376     -0.073802
      6.84416      6.11311     -0.37056        -0.021239      0.053137      0.012179
      2.73244      4.08804     10.09128        -0.014382      0.019094     -0.071946
      3.95341      9.99989      8.68023        -0.037559     -0.066156     -0.045640
     10.17888      1.76209     -3.93395        -0.083188      0.027401      0.042979
     11.39390      7.67032     -5.34681         0.033160      0.100363      0.051055
      2.76710      4.27051      3.19783         0.013681      0.018240      0.005754
      3.98992     10.17629      1.78598         0.015645      0.075977      0.026851
     10.13395      1.58187      2.95992         0.017326     -0.020756      0.012963
     11.36044      7.49237      1.54304        -0.004352     -0.027720      0.033606
      3.19002      5.32312      6.43651        -0.001291     -0.046256      0.013622
      4.40512     11.23482      5.02973         0.024602     -0.038477     -0.054411
      9.72337      0.52945     -0.27765        -0.021191      0.055958     -0.017985
     10.93984      6.44444     -1.69153         0.011885     -0.011395     -0.022814
      2.21415      1.60973      5.32234        -0.009716     -0.051566     -0.013303
      3.43472      7.51464      3.90476         0.001457      0.016843      0.003067
     10.69078      4.24115      0.83494        -0.001554      0.066356     -0.009825
     11.91169     10.15621     -0.57661        -0.008439     -0.024767      0.025225
      5.61165      4.80532      4.02863         0.012504      0.003757      0.080770
      6.82918     10.71819      2.62003        -0.005574     -0.032587      0.045818
      7.29403      1.04612      2.12497         0.021672      0.025183     -0.051164
      8.51664      6.95279      0.71180         0.004276      0.030834     -0.030497
      8.74123      4.46260      4.29722        -0.004923      0.049052     -0.005463
      9.95790     10.36520      2.88697        -0.012522      0.043993     -0.011477
      4.16903      1.39468      1.85498        -0.061232      0.009387      0.042920
      5.39000      7.30341      0.44734        -0.003982     -0.040554     -0.004577
      7.13250      5.38017      7.11381         0.017830      0.028521     -0.005317
      8.34692     11.29372      5.70146         0.042064     -0.004820     -0.009377
      5.77469      0.46655     -0.95809        -0.022784     -0.011248      0.039680
      6.99810      6.37522     -2.36605        -0.029146      0.007715     -0.035528
      6.18065      1.70019      5.96694         0.011181      0.008937     -0.021610
      7.39851      7.61554      4.55569         0.008242     -0.010182      0.001850
      6.72378      4.14792      0.19071        -0.016689     -0.012774      0.011010
      7.94497     10.06052     -1.21847        -0.003009      0.044707     -0.015081
      2.85679      3.81330     -0.53580         0.037744     -0.020415      0.046889
      4.08103      9.72309     -1.94460         0.044051     -0.012773     -0.003715
     10.04361      2.04211      6.69380        -0.014913      0.015475     -0.052213
     11.26761      7.94887      5.27889        -0.034927      0.025783     -0.013360
      1.75526      0.19748     11.16202        -0.037131      0.000986      0.010948
      2.97553      6.10916      9.74454        -0.040475     -0.026311      0.051871
     11.15200      5.65493     -5.00584         0.036263     -0.053150     -0.012474
     12.37565     11.56490     -6.41143         0.038028     -0.011192     -0.045387
      4.29810      3.12010      9.15028        -0.042484     -0.052427      0.012644
      5.51863      9.02703      7.73415        -0.078417     -0.025978      0.047717
      8.60675      2.72946     -2.99305         0.084146      0.045802     -0.026379
      9.82818      8.64141     -4.40217         0.056495      0.037592     -0.042103
      0.99442      3.47439      9.16550        -0.062229     -0.025024      0.015812
      2.21086      9.38320      7.75486         0.015991     -0.000902      0.023791
     11.91319      2.37940     -3.00996         0.088231      0.026304      0.006180
     13.13187      8.28997     -4.41799         0.030147      0.002271     -0.044652
 -----------------------------------------------------------------------------------
    total drift:                                0.000987     -0.000197      0.003002


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -369.41873584 eV

  energy  without entropy=     -369.41873584  energy(sigma->0) =     -369.41873584
 
 d Force = 0.2877839E-02[ 0.258E-02, 0.317E-02]  d Energy = 0.2845538E-02 0.323E-04
 d Force =-0.1296901E+00[-0.132E+00,-0.127E+00]  d Ewald  =-0.1296897E+00-0.373E-06


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


    POTLOK:  cpu time    0.0730: real time    0.0729


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


 stress matrix after NEB project (eV)
     -0.11241     -0.77498      0.16174
     -0.77498     -0.22656      0.99248
      0.16174      0.99248      0.35788
  FORCES: max atom, RMS     0.117384    0.057176
  FORCE total and by dimension    0.524030    0.100363
  Stress total and by dimension    1.848136    0.992482

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -369.418736  see above
  kinetic energy EKIN   =         0.027929
  kin. lattice  EKIN_LAT=         0.000000  (temperature    2.60 K)
  nose potential ES     =        -0.185411
  nose kinetic   EPS    =         0.139669
  ---------------------------------------------------
  total energy   ETOTAL =      -369.436548 eV

  maximum distance moved by ions :      0.39E-03


 mean value of Nose-termostat <S>:     0.968 mean value of <T> :     2.603
 mean temperature <T/S>/<1/S>  :     2.603

    WAVPRE:  cpu time    0.0850: real time    0.0855
 FEWALD executed in parallel
    FEWALD:  cpu time    0.0030: real time    0.0024
    GENKIN:  cpu time    0.0010: real time    0.0009

 real space projection operators:
  total allocation   :      15094.83 KBytes
  max/ min on nodes  :       3774.65       3772.22

    ORTHCH:  cpu time    0.0890: real time    0.0895
 Prediction of Wavefunctions ALPHA= 2.025 BETA=-1.032
     LOOP+:  cpu time    4.2384: real time    4.2885


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


    POTLOK:  cpu time    0.0640: real time    0.0648
    SETDIJ:  cpu time    0.0060: real time    0.0055
     EDDAV:  cpu time    0.7079: real time    0.7082
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0450: real time    0.0464
    MIXING:  cpu time    0.0030: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    0.8289: real time    0.8309

 eigenvalue-minimisations  :   348
 total energy-change (2. order) :-0.2864799E-02  (-0.4231843E-05)
 number of electron     351.9999992 magnetization 
 augmentation part      -42.0441039 magnetization 

 Broyden mixing:
  rms(total) = 0.28249E-03    rms(broyden)= 0.28247E-03
  rms(prec ) = 0.38890E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11225.72651529
  -Hartree energ DENC   =     -3497.51572122
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.27327401
  PAW double counting   =      5791.42300838    -5406.42483230
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1248.71588666
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.42160007 eV

  energy without entropy =     -369.42160007  energy(sigma->0) =     -369.42160007


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




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


    POTLOK:  cpu time    0.0640: real time    0.0636
    SETDIJ:  cpu time    0.0060: real time    0.0054
    EDDIAG:  cpu time    0.1390: real time    0.1394
  RMM-DIIS:  cpu time    0.3319: real time    0.3334
    ORTHCH:  cpu time    0.0130: real time    0.0125
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0470: real time    0.0465
    MIXING:  cpu time    0.0040: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    0.6069: real time    0.6157

 eigenvalue-minimisations  :   251
 total energy-change (2. order) :-0.9458603E-05  (-0.9828957E-05)
 number of electron     351.9999992 magnetization 
 augmentation part      -42.0441691 magnetization 

 Broyden mixing:
  rms(total) = 0.18127E-03    rms(broyden)= 0.18126E-03
  rms(prec ) = 0.26253E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4325
  2.3459  2.3459  2.3270  1.8660  1.2963  1.2963  1.6980  1.6980  1.5110  1.4029
  1.4029  1.3185  1.3185  0.8244  0.8244  0.6760  0.7329  0.9012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11225.72651529
  -Hartree energ DENC   =     -3497.51228149
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.27312810
  PAW double counting   =      5791.41667066    -5406.41839402
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1248.71929049
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.42160953 eV

  energy without entropy =     -369.42160953  energy(sigma->0) =     -369.42160953


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




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


    POTLOK:  cpu time    0.0630: real time    0.0640
    SETDIJ:  cpu time    0.0060: real time    0.0054
    EDDIAG:  cpu time    0.1400: real time    0.1395
  RMM-DIIS:  cpu time    0.3200: real time    0.3215
    ORTHCH:  cpu time    0.0130: real time    0.0127
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0460: real time    0.0463
    MIXING:  cpu time    0.0050: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    0.5959: real time    0.6050

 eigenvalue-minimisations  :   236
 total energy-change (2. order) :-0.2332676E-05  (-0.2514156E-05)
 number of electron     351.9999992 magnetization 
 augmentation part      -42.0441679 magnetization 

 Broyden mixing:
  rms(total) = 0.11802E-03    rms(broyden)= 0.11800E-03
  rms(prec ) = 0.16215E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4162
  2.5045  2.2961  2.2961  2.1673  1.6694  1.6694  1.3505  1.3505  1.3267  1.3267
  0.8157  0.8157  1.5617  1.3784  1.1201  0.7366  0.8271  0.8271  0.8690

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11225.72651529
  -Hartree energ DENC   =     -3497.51485905
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.27338055
  PAW double counting   =      5791.42107036    -5406.42285042
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1248.71691100
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.42161186 eV

  energy without entropy =     -369.42161186  energy(sigma->0) =     -369.42161186


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




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


    POTLOK:  cpu time    0.0640: real time    0.0640
    SETDIJ:  cpu time    0.0060: real time    0.0054
    EDDIAG:  cpu time    0.1390: real time    0.1395
  RMM-DIIS:  cpu time    0.2770: real time    0.2782
    ORTHCH:  cpu time    0.0130: real time    0.0124
       DOS:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.4999: real time    0.5096

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.7053877E-06  (-0.7471119E-06)
 number of electron     351.9999992 magnetization 
 augmentation part      -42.0441679 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.36422273
  Ewald energy   TEWEN  =    -11225.72651529
  -Hartree energ DENC   =     -3497.51808898
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.27358036
  PAW double counting   =      5791.42272520    -5406.42454996
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1248.71383690
  atomic energy  EATOM  =     14440.90085027
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -369.42161257 eV

  energy without entropy =     -369.42161257  energy(sigma->0) =     -369.42161257


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




 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 -27.4196       2 -27.4219       3 -27.4167       4 -27.4151       5 -27.3362
       6 -27.3442       7 -27.3203       8 -27.3355       9 -27.3258      10 -27.3159
      11 -27.3323      12 -27.3346      13 -27.4176      14 -27.4052      15 -27.4205
      16 -27.4048      17 -27.9014      18 -27.8964      19 -27.8891      20 -27.8880
      21 -27.6365      22 -27.6267      23 -27.6293      24 -27.6301      25 -27.4182
      26 -27.4179      27 -27.4258      28 -27.4126      29 -88.1304      30 -88.1429
      31 -88.1364      32 -88.1268      33 -88.3546      34 -88.3447      35 -88.3597
      36 -88.3417      37 -87.9725      38 -87.9784      39 -87.9695      40 -87.9676
      41 -88.6265      42 -88.6350      43 -88.6386      44 -88.6228      45 -88.5771
      46 -88.5839      47 -88.5781      48 -88.5707      49 -88.5041      50 -88.4926
      51 -88.4874      52 -88.4990      53 -89.7405      54 -89.7533      55 -89.7589
      56 -89.7349      57 -88.8693      58 -88.8607      59 -88.8826      60 -88.8580
      61 -88.7407      62 -88.7279      63 -88.7383      64 -88.7263      65 -88.8332
      66 -88.8519      67 -88.8365      68 -88.8443      69 -88.4475      70 -88.4397
      71 -88.4364      72 -88.4362      73 -88.3486      74 -88.3349      75 -88.3444
      76 -88.3364      77 -88.4101      78 -88.4184      79 -88.3994      80 -88.4038
      81 -88.4455      82 -88.4472      83 -88.4581      84 -88.4358
 
 
 
 E-fermi :   1.9776     XC(G=0):  -8.1276     alpha+bet : -8.9960


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.6279      2.00000
      2     -13.5828      2.00000
      3     -13.5748      2.00000
      4     -13.5585      2.00000
      5     -12.9667      2.00000
      6     -12.9634      2.00000
      7     -12.9385      2.00000
      8     -12.9287      2.00000
      9     -12.9259      2.00000
     10     -12.9157      2.00000
     11     -12.9040      2.00000
     12     -12.8712      2.00000
     13     -10.8472      2.00000
     14     -10.8399      2.00000
     15     -10.8303      2.00000
     16     -10.8019      2.00000
     17     -10.5155      2.00000
     18     -10.4755      2.00000
     19     -10.4501      2.00000
     20     -10.4265      2.00000
     21     -10.4139      2.00000
     22     -10.4041      2.00000
     23     -10.3177      2.00000
     24     -10.3008      2.00000
     25     -10.2593      2.00000
     26     -10.2441      2.00000
     27     -10.2286      2.00000
     28     -10.2258      2.00000
     29     -10.2060      2.00000
     30     -10.1832      2.00000
     31     -10.0623      2.00000
     32     -10.0601      2.00000
     33     -10.0421      2.00000
     34     -10.0318      2.00000
     35     -10.0235      2.00000
     36     -10.0177      2.00000
     37      -9.9694      2.00000
     38      -9.9606      2.00000
     39      -9.9345      2.00000
     40      -9.9186      2.00000
     41      -9.9086      2.00000
     42      -9.9022      2.00000
     43      -9.8626      2.00000
     44      -9.8400      2.00000
     45      -6.7646      2.00000
     46      -6.7462      2.00000
     47      -6.7333      2.00000
     48      -6.5512      2.00000
     49      -6.1665      2.00000
     50      -5.7993      2.00000
     51      -5.7042      2.00000
     52      -5.6930      2.00000
     53      -5.6891      2.00000
     54      -5.6752      2.00000
     55      -5.6040      2.00000
     56      -5.5186      2.00000
     57      -3.8911      2.00000
     58      -3.8389      2.00000
     59      -3.8227      2.00000
     60      -3.7026      2.00000
     61      -3.4389      2.00000
     62      -3.2636      2.00000
     63      -3.2380      2.00000
     64      -3.1896      2.00000
     65      -3.1855      2.00000
     66      -3.0843      2.00000
     67      -3.0555      2.00000
     68      -3.0051      2.00000
     69      -2.9706      2.00000
     70      -2.8811      2.00000
     71      -2.8599      2.00000
     72      -2.7740      2.00000
     73      -2.7664      2.00000
     74      -2.7600      2.00000
     75      -2.6757      2.00000
     76      -2.6724      2.00000
     77      -2.6518      2.00000
     78      -2.5777      2.00000
     79      -2.5541      2.00000
     80      -2.5149      2.00000
     81      -2.4666      2.00000
     82      -2.4286      2.00000
     83      -2.4106      2.00000
     84      -2.3741      2.00000
     85      -2.3612      2.00000
     86      -2.3032      2.00000
     87      -2.2619      2.00000
     88      -2.2131      2.00000
     89      -2.2069      2.00000
     90      -2.0789      2.00000
     91      -2.0349      2.00000
     92      -2.0230      2.00000
     93      -1.1117      2.00000
     94      -1.0398      2.00000
     95      -0.8549      2.00000
     96      -0.8295      2.00000
     97      -0.7559      2.00000
     98      -0.7247      2.00000
     99      -0.7103      2.00000
    100      -0.6483      2.00000
    101      -0.6452      2.00000
    102      -0.6433      2.00000
    103      -0.5849      2.00000
    104      -0.4753      2.00000
    105      -0.4637      2.00000
    106      -0.4301      2.00000
    107      -0.3936      2.00000
    108      -0.3486      2.00000
    109      -0.3063      2.00000
    110      -0.2972      2.00000
    111      -0.2791      2.00000
    112      -0.1626      2.00000
    113      -0.1595      2.00000
    114      -0.1529      2.00000
    115      -0.1178      2.00000
    116      -0.0667      2.00000
    117      -0.0608      2.00000
    118      -0.0298      2.00000
    119      -0.0232      2.00000
    120      -0.0135      2.00000
    121       0.0565      2.00000
    122       0.0577      2.00000
    123       0.1582      2.00000
    124       0.1997      2.00000
    125       0.2008      2.00000
    126       0.2030      2.00000
    127       0.2702      2.00000
    128       0.2879      2.00000
    129       0.2897      2.00000
    130       0.3182      2.00000
    131       0.3399      2.00000
    132       0.3879      2.00000
    133       0.4005      2.00000
    134       0.4205      2.00000
    135       0.4698      2.00000
    136       0.4961      2.00000
    137       0.5137      2.00000
    138       0.5402      2.00000
    139       0.5421      2.00000
    140       0.5782      2.00000
    141       0.6028      2.00000
    142       0.6188      2.00000
    143       0.6640      2.00000
    144       0.6735      2.00000
    145       0.7031      2.00000
    146       0.7489      2.00000
    147       0.7647      2.00000
    148       0.7868      2.00000
    149       0.8056      2.00000
    150       0.8320      2.00000
    151       0.8868      2.00000
    152       0.9074      2.00000
    153       0.9563      2.00000
    154       1.0054      2.00000
    155       1.0232      2.00000
    156       1.0312      2.00000
    157       1.0419      2.00000
    158       1.0879      2.00000
    159       1.0951      2.00000
    160       1.1002      2.00000
    161       1.1262      2.00000
    162       1.1878      2.00000
    163       1.2118      2.00000
    164       1.2339      2.00000
    165       1.2861      2.00000
    166       1.3095      2.00000
    167       1.3369      2.00000
    168       1.3515      2.00000
    169       1.3862      2.00000
    170       1.4062      2.00000
    171       1.4451      2.00000
    172       1.5463      2.00000
    173       1.5613      2.00000
    174       1.5695      2.00000
    175       1.6842      2.00000
    176       1.7082      2.00000
    177       4.2224      0.00000
    178       4.2577      0.00000
    179       4.3914      0.00000
    180       4.5851      0.00000
    181       4.5968      0.00000
    182       4.6246      0.00000
    183       4.6482      0.00000
    184       4.9107      0.00000
    185       4.9451      0.00000
    186       5.0186      0.00000
    187       5.0414      0.00000
    188       5.1856      0.00000
    189       5.2118      0.00000
    190       5.2237      0.00000
    191       5.3465      0.00000
    192       5.3579      0.00000
    193       5.3652      0.00000
    194       5.5967      0.00000
    195       5.6026      0.00000
    196       5.6338      0.00000
    197       5.6879      0.00000
    198       5.8110      0.00000
    199       5.8229      0.00000
    200       5.8356      0.00000
    201       5.9369      0.00000
    202       5.9441      0.00000
    203       5.9688      0.00000
    204       5.9963      0.00000
    205       6.0064      0.00000
    206       6.1143      0.00000
    207       6.1423      0.00000
    208       6.1887      0.00000
    209       6.2396      0.00000
    210       6.2617      0.00000
    211       6.4214      0.00000
    212       6.4357      0.00000
    213       6.4720      0.00000
    214       6.5153      0.00000
    215       6.5497      0.00000
    216       6.6382      0.00000
    217       6.6538      0.00000
    218       6.8076      0.00000
    219       6.8500      0.00000
    220       6.8858      0.00000
    221       6.9243      0.00000
    222       6.9899      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  -0.061  -0.028   0.000  -0.033
 -0.061   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        0.082   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        0.077   0.137   0.000   0.215
 11        0.077   0.136   0.000   0.213
 12        0.077   0.135   0.000   0.212
 13        0.074   0.129   0.000   0.203
 14        0.074   0.129   0.000   0.203
 15        0.073   0.128   0.000   0.202
 16        0.074   0.129   0.000   0.203
 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   0.134   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        0.978   1.373   0.000   2.351
 30        0.978   1.370   0.000   2.349
 31        0.978   1.374   0.000   2.352
 32        0.978   1.372   0.000   2.351
 33        0.978   1.368   0.000   2.346
 34        0.978   1.369   0.000   2.347
 35        0.978   1.369   0.000   2.348
 36        0.978   1.370   0.000   2.348
 37        0.971   1.368   0.000   2.338
 38        0.971   1.366   0.000   2.336
 39        0.971   1.368   0.000   2.338
 40        0.971   1.367   0.000   2.338
 41        1.342   2.414   0.000   3.756
 42        1.343   2.411   0.000   3.754
 43        1.343   2.414   0.000   3.757
 44        1.343   2.413   0.000   3.756
 45        1.336   2.438   0.000   3.774
 46        1.336   2.436   0.000   3.773
 47        1.336   2.438   0.000   3.775
 48        1.336   2.438   0.000   3.775
 49        1.348   2.415   0.000   3.763
 50        1.348   2.416   0.000   3.764
 51        1.348   2.414   0.000   3.762
 52        1.348   2.416   0.000   3.764
 53        1.366   2.337   0.000   3.703
 54        1.365   2.339   0.000   3.704
 55        1.365   2.339   0.000   3.705
 56        1.365   2.339   0.000   3.704
 57        1.340   2.414   0.000   3.753
 58        1.340   2.413   0.000   3.753
 59        1.340   2.416   0.000   3.756
 60        1.340   2.414   0.000   3.754
 61        1.339   2.425   0.000   3.764
 62        1.339   2.425   0.000   3.764
 63        1.339   2.425   0.000   3.764
 64        1.339   2.426   0.000   3.765
 65        1.339   2.425   0.000   3.763
 66        1.339   2.425   0.000   3.763
 67        1.338   2.425   0.000   3.764
 68        1.338   2.425   0.000   3.763
 69        1.333   2.434   0.000   3.767
 70        1.333   2.432   0.000   3.766
 71        1.333   2.434   0.000   3.767
 72        1.333   2.433   0.000   3.766
 73        1.336   2.440   0.000   3.776
 74        1.336   2.440   0.000   3.776
 75        1.336   2.442   0.000   3.778
 76        1.336   2.440   0.000   3.776
 77        1.343   2.419   0.000   3.762
 78        1.343   2.417   0.000   3.760
 79        1.343   2.418   0.000   3.761
 80        1.343   2.418   0.000   3.761
 81        1.338   2.419   0.000   3.757
 82        1.338   2.417   0.000   3.756
 83        1.338   2.420   0.000   3.759
 84        1.338   2.417   0.000   3.756
------------------------------------------------
tot       72.856 126.428   0.000 199.285
 
    CHARGE:  cpu time    0.0450: real time    0.0448
    FORLOC:  cpu time    0.0360: real time    0.0347
    FORNL :  cpu time    0.2810: real time    0.2820
    STRESS:  cpu time    0.8519: real time    0.8526
    FORCOR:  cpu time    0.0980: real time    0.0975
    FORHAR:  cpu time    0.0480: real time    0.0476
    MIXING:  cpu time    0.0040: real time    0.0045
    OFIELD:  cpu time    0.0000: real time    0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   285.36422   285.36422   285.36422
  Ewald   -4113.81339 -3693.73244 -3418.26005    37.43495   -34.27423    37.93652
  Hartree  1058.92419  1209.94729  1228.65028    61.67832   -61.53392    36.17511
  E(xc)   -1200.70272 -1199.80810 -1199.29110    -0.12140     0.03669     0.31723
  Local   -3361.58384 -3897.83872 -4155.99709  -109.25122   111.05800   -74.35385
  n-local  3882.86161  3904.73350  3921.12017     0.14559    -1.63335    -3.58441
  augment  -883.25346  -881.02457  -878.42746    -0.86632     1.32142    -0.12292
  Kinetic  4332.05256  4271.97290  4217.45794    10.26008   -13.96176     3.85698
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.15083    -0.38591     0.61692    -0.72001     1.01286     0.22466
  in kB      -0.13787    -0.35276     0.56394    -0.65817     0.92587     0.20536
  external pressure =        0.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.02 kB
  total pressure  =      0.04 kB
  Total+kin.    -0.128      -0.326       0.581      -0.656       0.921       0.204

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

  length of vectors
    12.842161790 12.395780402 12.642232095     0.086860435  0.084766209  0.087346551


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.576E+01 -.464E+01 0.961E+00   0.532E+01 0.426E+01 -.936E+00   0.433E+00 0.363E+00 0.924E-03   -.215E-04 -.216E-04 -.258E-04
   -.558E+01 -.463E+01 0.941E+00   0.516E+01 0.424E+01 -.928E+00   0.390E+00 0.382E+00 0.106E-01   0.414E-05 -.180E-05 -.219E-04
   0.564E+01 0.474E+01 -.979E+00   -.522E+01 -.434E+01 0.951E+00   -.397E+00 -.401E+00 0.253E-02   -.148E-04 -.129E-06 0.165E-04
   0.577E+01 0.472E+01 -.102E+01   -.533E+01 -.432E+01 0.100E+01   -.423E+00 -.392E+00 0.291E-02   -.853E-05 -.337E-05 0.833E-05
   -.466E+01 0.135E+01 0.950E+00   0.446E+01 -.147E+01 -.120E+01   0.197E+00 0.137E+00 0.264E+00   -.398E-05 -.298E-05 0.271E-05
   -.473E+01 0.149E+01 0.974E+00   0.452E+01 -.160E+01 -.121E+01   0.213E+00 0.101E+00 0.249E+00   0.221E-05 -.167E-05 -.148E-04
   0.478E+01 -.135E+01 -.894E+00   -.456E+01 0.146E+01 0.114E+01   -.227E+00 -.131E+00 -.251E+00   -.246E-04 0.310E-05 -.199E-04
   0.460E+01 -.149E+01 -.988E+00   -.439E+01 0.161E+01 0.123E+01   -.197E+00 -.110E+00 -.245E+00   -.270E-04 0.250E-04 -.136E-04
   -.387E+01 -.349E+01 -.420E+01   0.382E+01 0.336E+01 0.429E+01   0.492E-01 0.135E+00 -.594E-01   0.440E-05 0.428E-05 0.549E-04
   -.394E+01 -.373E+01 -.432E+01   0.389E+01 0.357E+01 0.439E+01   0.527E-01 0.188E+00 -.342E-01   -.730E-06 0.996E-05 0.896E-05
   0.383E+01 0.336E+01 0.424E+01   -.380E+01 -.323E+01 -.431E+01   -.275E-01 -.116E+00 0.566E-01   0.154E-04 0.128E-04 -.131E-04
   0.397E+01 0.351E+01 0.423E+01   -.392E+01 -.336E+01 -.431E+01   -.622E-01 -.152E+00 0.509E-01   0.351E-04 -.117E-04 -.325E-04
   0.548E+01 -.187E+00 -.380E+00   -.508E+01 0.267E+00 0.342E+00   -.414E+00 -.517E-01 0.822E-01   0.257E-04 0.130E-04 -.312E-04
   0.546E+01 -.102E+00 -.232E+00   -.506E+01 0.187E+00 0.210E+00   -.409E+00 -.686E-01 0.491E-01   0.575E-04 -.458E-04 -.901E-05
   -.520E+01 -.847E-01 0.296E+00   0.482E+01 -.763E-02 -.259E+00   0.363E+00 0.104E+00 -.653E-01   0.552E-05 -.389E-05 0.203E-04
   -.549E+01 0.239E+00 0.305E+00   0.508E+01 -.320E+00 -.277E+00   0.417E+00 0.408E-01 -.612E-01   -.775E-06 0.414E-05 0.412E-04
   -.232E+01 0.264E+01 -.172E+01   0.250E+01 -.247E+01 0.182E+01   -.186E+00 -.200E+00 -.403E-01   -.317E-04 0.200E-04 -.110E-04
   -.252E+01 0.270E+01 -.118E+01   0.269E+01 -.252E+01 0.132E+01   -.145E+00 -.219E+00 -.126E+00   -.492E-04 0.179E-04 0.198E-04
   0.233E+01 -.280E+01 0.138E+01   -.251E+01 0.263E+01 -.150E+01   0.179E+00 0.216E+00 0.895E-01   0.157E-04 -.728E-05 0.120E-04
   0.248E+01 -.274E+01 0.136E+01   -.264E+01 0.255E+01 -.148E+01   0.127E+00 0.213E+00 0.106E+00   0.673E-05 -.683E-06 0.282E-04
   -.102E+01 -.493E+01 0.344E+01   0.519E+00 0.475E+01 -.327E+01   0.536E+00 0.248E+00 -.164E+00   -.621E-06 0.316E-04 0.170E-04
   -.105E+01 -.488E+01 0.333E+01   0.538E+00 0.469E+01 -.318E+01   0.529E+00 0.260E+00 -.143E+00   -.722E-05 0.257E-04 0.197E-04
   0.973E+00 0.488E+01 -.342E+01   -.470E+00 -.468E+01 0.325E+01   -.517E+00 -.258E+00 0.167E+00   -.302E-05 -.486E-04 -.864E-05
   0.877E+00 0.498E+01 -.358E+01   -.393E+00 -.480E+01 0.341E+01   -.484E+00 -.245E+00 0.180E+00   -.141E-04 0.193E-04 -.159E-04
   -.294E+01 -.664E+00 0.462E+01   0.299E+01 0.706E+00 -.413E+01   -.406E-01 -.104E-01 -.511E+00   -.105E-04 -.941E-05 -.524E-05
   -.263E+01 -.849E+00 0.442E+01   0.270E+01 0.874E+00 -.395E+01   -.900E-01 0.153E-01 -.466E+00   -.290E-04 0.121E-04 0.123E-04
   0.283E+01 0.815E+00 -.458E+01   -.289E+01 -.851E+00 0.409E+01   0.592E-01 -.858E-02 0.509E+00   0.447E-04 0.822E-05 -.635E-05
   0.283E+01 0.803E+00 -.460E+01   -.289E+01 -.831E+00 0.411E+01   0.523E-01 -.133E-01 0.517E+00   0.299E-04 -.229E-04 0.126E-05
   0.275E+02 -.104E+02 -.527E+01   -.300E+02 0.122E+02 0.544E+01   0.255E+01 -.187E+01 -.179E+00   0.122E-03 -.398E-03 0.823E-04
   0.282E+02 -.106E+02 -.510E+01   -.307E+02 0.124E+02 0.523E+01   0.249E+01 -.181E+01 -.119E+00   -.241E-05 -.401E-03 0.419E-04
   -.274E+02 0.105E+02 0.505E+01   0.300E+02 -.124E+02 -.523E+01   -.261E+01 0.189E+01 0.148E+00   -.135E-03 0.421E-03 -.650E-04
   -.278E+02 0.114E+02 0.481E+01   0.303E+02 -.131E+02 -.495E+01   -.255E+01 0.167E+01 0.147E+00   0.152E-04 -.250E-04 -.104E-03
   -.117E+02 -.940E+01 -.116E+02   0.128E+02 0.951E+01 0.128E+02   -.107E+01 -.174E+00 -.129E+01   -.170E-03 -.452E-03 0.371E-03
   -.124E+02 -.922E+01 -.117E+02   0.135E+02 0.938E+01 0.129E+02   -.106E+01 -.184E+00 -.122E+01   -.587E-04 -.333E-03 0.453E-03
   0.117E+02 0.100E+02 0.120E+02   -.128E+02 -.101E+02 -.132E+02   0.113E+01 0.457E-02 0.115E+01   0.223E-03 0.137E-03 -.563E-03
   0.123E+02 0.942E+01 0.115E+02   -.133E+02 -.953E+01 -.128E+02   0.104E+01 0.158E+00 0.130E+01   -.156E-03 0.181E-03 -.266E-03
   0.152E+02 0.252E+00 -.955E+01   -.151E+02 -.183E+00 0.900E+01   -.664E-01 -.487E-01 0.454E+00   0.120E-03 -.107E-03 -.765E-04
   0.153E+02 0.101E+01 -.930E+01   -.152E+02 -.866E+00 0.885E+01   -.743E-01 -.205E+00 0.386E+00   0.141E-03 -.278E-03 0.111E-03
   -.152E+02 -.413E+00 0.952E+01   0.151E+02 0.286E+00 -.903E+01   -.115E-01 0.153E+00 -.420E+00   -.539E-03 0.290E-03 -.141E-03
   -.154E+02 -.123E+01 0.972E+01   0.154E+02 0.110E+01 -.921E+01   0.724E-01 0.233E+00 -.436E+00   -.191E-04 0.488E-03 -.422E-04
   0.726E+02 0.480E+02 0.639E+02   -.737E+02 -.504E+02 -.650E+02   0.117E+01 0.242E+01 0.108E+01   0.369E-03 0.198E-03 0.422E-03
   0.724E+02 0.476E+02 0.640E+02   -.735E+02 -.501E+02 -.651E+02   0.117E+01 0.248E+01 0.111E+01   0.283E-03 0.126E-03 0.545E-03
   -.728E+02 -.482E+02 -.647E+02   0.739E+02 0.506E+02 0.657E+02   -.111E+01 -.240E+01 -.106E+01   -.392E-03 -.211E-03 -.618E-03
   -.726E+02 -.483E+02 -.645E+02   0.738E+02 0.507E+02 0.655E+02   -.114E+01 -.244E+01 -.101E+01   -.323E-03 -.501E-03 -.485E-03
   0.423E+02 0.526E+01 -.758E+02   -.429E+02 -.522E+01 0.790E+02   0.670E+00 -.780E-01 -.314E+01   0.263E-03 -.416E-03 0.138E-03
   0.422E+02 0.503E+01 -.750E+02   -.429E+02 -.500E+01 0.782E+02   0.698E+00 -.677E-01 -.324E+01   0.255E-03 -.219E-03 -.429E-03
   -.423E+02 -.520E+01 0.760E+02   0.430E+02 0.516E+01 -.791E+02   -.697E+00 0.959E-01 0.313E+01   -.179E-03 0.347E-03 0.503E-03
   -.423E+02 -.490E+01 0.758E+02   0.430E+02 0.488E+01 -.789E+02   -.665E+00 -.324E-02 0.313E+01   -.168E-04 0.284E-03 -.820E-04
   0.478E+02 -.972E+02 0.268E+02   -.486E+02 0.991E+02 -.284E+02   0.807E+00 -.200E+01 0.159E+01   -.116E-03 0.388E-03 -.552E-04
   0.480E+02 -.977E+02 0.269E+02   -.488E+02 0.996E+02 -.285E+02   0.837E+00 -.190E+01 0.162E+01   0.309E-04 0.543E-03 -.251E-04
   -.478E+02 0.970E+02 -.266E+02   0.487E+02 -.989E+02 0.283E+02   -.833E+00 0.202E+01 -.162E+01   0.258E-03 -.883E-03 -.833E-04
   -.478E+02 0.980E+02 -.269E+02   0.486E+02 -.999E+02 0.285E+02   -.832E+00 0.188E+01 -.158E+01   0.174E-03 -.801E-05 -.177E-03
   -.653E+01 0.598E+02 0.529E+02   0.658E+01 -.640E+02 -.565E+02   -.299E-01 0.427E+01 0.367E+01   -.246E-03 -.365E-03 0.953E-04
   -.611E+01 0.595E+02 0.531E+02   0.616E+01 -.637E+02 -.567E+02   -.416E-01 0.425E+01 0.364E+01   -.278E-03 -.367E-03 0.205E-03
   0.571E+01 -.596E+02 -.530E+02   -.573E+01 0.638E+02 0.566E+02   0.314E-01 -.425E+01 -.362E+01   0.472E-03 0.401E-03 -.194E-03
   0.594E+01 -.597E+02 -.533E+02   -.599E+01 0.640E+02 0.569E+02   0.492E-01 -.427E+01 -.362E+01   -.410E-04 0.144E-03 -.529E-05
   -.911E+02 0.453E+02 0.325E+02   0.933E+02 -.469E+02 -.339E+02   -.215E+01 0.166E+01 0.140E+01   -.189E-03 -.178E-03 0.132E-03
   -.914E+02 0.455E+02 0.322E+02   0.935E+02 -.471E+02 -.336E+02   -.213E+01 0.166E+01 0.138E+01   -.376E-03 0.478E-04 0.334E-03
   0.920E+02 -.457E+02 -.328E+02   -.942E+02 0.473E+02 0.342E+02   0.206E+01 -.158E+01 -.135E+01   -.185E-03 0.292E-03 -.114E-03
   0.913E+02 -.453E+02 -.322E+02   -.935E+02 0.469E+02 0.336E+02   0.215E+01 -.163E+01 -.141E+01   -.456E-04 -.203E-04 0.857E-04
   0.509E+01 0.588E+01 -.103E+03   -.480E+01 -.622E+01 0.106E+03   -.272E+00 0.373E+00 -.312E+01   -.551E-06 -.381E-03 -.582E-03
   0.457E+01 0.553E+01 -.103E+03   -.427E+01 -.585E+01 0.106E+03   -.253E+00 0.312E+00 -.313E+01   0.136E-03 -.140E-03 -.762E-03
   -.517E+01 -.502E+01 0.103E+03   0.488E+01 0.533E+01 -.106E+03   0.268E+00 -.323E+00 0.317E+01   -.129E-04 -.110E-03 0.846E-03
   -.483E+01 -.575E+01 0.103E+03   0.454E+01 0.605E+01 -.106E+03   0.259E+00 -.290E+00 0.307E+01   -.859E-04 -.611E-04 0.393E-03
   -.791E+01 -.912E+02 0.100E+02   0.725E+01 0.941E+02 -.107E+02   0.671E+00 -.288E+01 0.635E+00   0.739E-04 0.678E-03 -.128E-03
   -.742E+01 -.908E+02 0.101E+02   0.678E+01 0.936E+02 -.108E+02   0.653E+00 -.290E+01 0.682E+00   -.257E-03 0.963E-03 -.286E-03
   0.778E+01 0.908E+02 -.101E+02   -.713E+01 -.937E+02 0.107E+02   -.672E+00 0.288E+01 -.668E+00   -.880E-04 -.666E-03 0.248E-03
   0.766E+01 0.906E+02 -.978E+01   -.700E+01 -.935E+02 0.105E+02   -.666E+00 0.295E+01 -.697E+00   0.992E-04 -.129E-03 -.625E-04
   0.211E+02 0.997E+00 -.938E+02   -.217E+02 -.131E+01 0.969E+02   0.655E+00 0.289E+00 -.296E+01   0.277E-03 0.107E-03 -.119E-03
   0.210E+02 0.124E+01 -.936E+02   -.216E+02 -.154E+01 0.966E+02   0.660E+00 0.279E+00 -.302E+01   0.370E-03 0.512E-04 -.302E-03
   -.207E+02 -.107E+01 0.942E+02   0.213E+02 0.141E+01 -.972E+02   -.587E+00 -.321E+00 0.293E+01   -.641E-03 0.197E-03 0.170E-03
   -.211E+02 -.174E+01 0.938E+02   0.218E+02 0.207E+01 -.968E+02   -.655E+00 -.297E+00 0.299E+01   -.390E-03 0.180E-03 0.300E-03
   0.789E+01 -.929E+02 0.549E+01   -.728E+01 0.957E+02 -.594E+01   -.643E+00 -.284E+01 0.458E+00   0.405E-03 0.573E-03 -.101E-03
   0.770E+01 -.928E+02 0.536E+01   -.710E+01 0.956E+02 -.581E+01   -.649E+00 -.288E+01 0.515E+00   0.279E-03 -.513E-04 -.345E-03
   -.778E+01 0.934E+02 -.569E+01   0.717E+01 -.962E+02 0.613E+01   0.641E+00 0.277E+01 -.454E+00   -.207E-03 -.771E-03 0.251E-03
   -.735E+01 0.933E+02 -.539E+01   0.674E+01 -.962E+02 0.585E+01   0.646E+00 0.281E+01 -.505E+00   -.555E-03 -.300E-03 0.160E-03
   -.799E+02 0.571E+02 0.434E+02   0.813E+02 -.582E+02 -.445E+02   -.150E+01 0.108E+01 0.110E+01   0.216E-03 -.449E-04 -.307E-03
   -.790E+02 0.570E+02 0.428E+02   0.805E+02 -.581E+02 -.439E+02   -.155E+01 0.113E+01 0.115E+01   0.260E-03 -.358E-03 -.348E-03
   0.796E+02 -.568E+02 -.429E+02   -.810E+02 0.579E+02 0.440E+02   0.155E+01 -.110E+01 -.111E+01   -.367E-05 -.880E-04 -.175E-03
   0.795E+02 -.574E+02 -.429E+02   -.809E+02 0.586E+02 0.440E+02   0.151E+01 -.112E+01 -.114E+01   -.156E-03 0.437E-03 0.555E-04
   0.916E+02 0.194E+02 0.442E+02   -.935E+02 -.193E+02 -.462E+02   0.190E+01 -.718E-01 0.204E+01   0.169E-03 -.495E-04 -.311E-03
   0.907E+02 0.190E+02 0.439E+02   -.927E+02 -.190E+02 -.459E+02   0.201E+01 -.310E-01 0.205E+01   0.289E-03 -.619E-04 -.145E-03
   -.914E+02 -.195E+02 -.443E+02   0.934E+02 0.194E+02 0.464E+02   -.187E+01 0.700E-01 -.202E+01   0.290E-03 0.467E-03 0.428E-03
   -.911E+02 -.195E+02 -.438E+02   0.931E+02 0.195E+02 0.458E+02   -.194E+01 0.344E-01 -.207E+01   -.281E-03 0.173E-03 0.287E-03
 -----------------------------------------------------------------------------------------------
   0.198E-01 0.913E-01 -.101E+00   0.426E-13 -.117E-12 -.384E-12   -.196E-01 -.940E-01 0.102E+00   -.553E-03 -.234E-03 -.806E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.92488      5.45911      8.32338        -0.011338     -0.016668      0.025253
      6.15254     11.35882      6.91686        -0.032877     -0.006973      0.023748
      7.97594      0.40805     -2.16965         0.031693      0.000509     -0.025485
      9.20268      6.31376     -3.58140         0.014354      0.005046     -0.017223
      5.09427      2.80215     -1.21904        -0.003072      0.016763      0.010715
      6.31916      8.72281     -2.63163        -0.001156     -0.009827      0.009982
      7.81964      3.04743      7.37097        -0.004387     -0.021642     -0.005893
      9.02799      8.95052      5.96323         0.009377      0.005641     -0.002832
     10.28241      2.83443     -1.11376         0.000327      0.002259      0.027274
     11.50541      8.73009     -2.52227         0.009240      0.031232      0.031290
      2.61623      3.01213      7.27090         0.006826      0.016604     -0.019291
      3.84544      8.92989      5.85351        -0.013781     -0.005823     -0.027908
      0.52181      0.94851      9.13832        -0.012793      0.028212      0.044051
      1.74302      6.86133      7.73095        -0.012408      0.016499      0.027064
     12.39494      4.89515     -2.99142        -0.018780      0.011625     -0.028888
     13.60501     10.81963     -4.39254         0.015856     -0.039986     -0.033658
      8.38362      1.71141      4.74166        -0.003906     -0.033807      0.057006
      9.60491      7.61434      3.35294         0.021824     -0.037969      0.010322
      4.51341      4.12981      1.39837         0.002733      0.044165     -0.027812
      5.75226     10.03261     -0.00639        -0.027714      0.032113     -0.020414
      4.36276      1.66834      4.27218         0.030403      0.067982      0.007824
      5.58716      7.58865      2.85817         0.018627      0.061657      0.006331
      8.53651      4.17133      1.88258        -0.013192     -0.060820     -0.004517
      9.75170     10.09741      0.46677         0.000028     -0.067502      0.012651
     10.95722      4.18106      5.69128         0.006918      0.031281     -0.022093
     12.19392     10.08913      4.27767        -0.017732      0.040652      0.003653
      1.93977      1.68109      0.45929        -0.000129     -0.044380      0.018779
      3.15916      7.59189     -0.95598         0.000338     -0.041484      0.025438
      3.62056      5.60232      4.48207         0.047451      0.004529     -0.018175
      4.83747     11.51343      3.07155         0.013881      0.014633      0.018932
      9.28824      0.24827      1.67537        -0.045036     -0.010779     -0.026600
     10.50981      6.15959      0.26241        -0.050060     -0.069784     -0.000362
      7.28440      5.64896      5.11811        -0.003294     -0.067971     -0.049956
      8.50289     11.55436      3.70399         0.037596     -0.024321      0.000604
      5.62179      0.21068      1.04199         0.008601     -0.063644     -0.044862
      6.84432      6.11323     -0.37125        -0.024625      0.043370      0.036854
      2.73196      4.08789     10.09177        -0.003800      0.019524     -0.091094
      3.95286      9.99952      8.68089        -0.026019     -0.063995     -0.066421
     10.17956      1.76229     -3.93443        -0.092494      0.026948      0.063497
     11.39443      7.67060     -5.34746         0.021065      0.096792      0.071990
      2.76735      4.27139      3.19762         0.008347      0.007326      0.000822
      3.99047     10.17683      1.78578         0.008295      0.067881      0.022475
     10.13318      1.58111      2.96042         0.024835     -0.011379      0.018031
     11.36035      7.49160      1.54290         0.000142     -0.020277      0.040681
      3.19090      5.32261      6.43651        -0.005430     -0.043923      0.016762
      4.40542     11.23453      5.03000         0.021494     -0.036539     -0.052173
      9.72332      0.53014     -0.27730        -0.018470      0.054538     -0.025243
     10.93940      6.44545     -1.69155         0.015991     -0.018689     -0.025936
      2.21386      1.60982      5.32255        -0.007630     -0.061843     -0.012861
      3.43447      7.51433      3.90423         0.005145      0.010083      0.005949
     10.69087      4.24107      0.83478        -0.003930      0.072152     -0.010509
     11.91180     10.15633     -0.57666        -0.012301     -0.018282      0.024638
      5.61144      4.80495      4.02887         0.021759      0.003804      0.080882
      6.82850     10.71798      2.62046         0.003422     -0.033369      0.045316
      7.29432      1.04662      2.12454         0.014652      0.024879     -0.051751
      8.51712      6.95284      0.71120        -0.003944      0.032650     -0.027779
      8.74194      4.46361      4.29691        -0.009438      0.049705     -0.005729
      9.95808     10.36519      2.88676        -0.016912      0.045256     -0.010811
      4.16854      1.39469      1.85496        -0.054858      0.007090      0.041786
      5.38984      7.30298      0.44757        -0.000998     -0.040858     -0.006160
      7.13316      5.38000      7.11342         0.014324      0.027496      0.013492
      8.34689     11.29383      5.70089         0.041178     -0.008232      0.011943
      5.77414      0.46618     -0.95758        -0.018444     -0.009044      0.017483
      6.99789      6.37472     -2.36546        -0.026569      0.011218     -0.056674
      6.18099      1.70017      5.96689         0.010536      0.000292     -0.019309
      7.39849      7.61609      4.55574         0.007881     -0.021867      0.005477
      6.72319      4.14749      0.19091        -0.015737     -0.003145      0.007995
      7.94452     10.06065     -1.21811        -0.001390      0.051529     -0.018948
      2.85666      3.81366     -0.53622         0.035272     -0.024878      0.059801
      4.08139      9.72341     -1.94493         0.041325     -0.018694      0.010007
     10.04311      2.04225      6.69445        -0.010592      0.019311     -0.068593
     11.26746      7.94858      5.27923        -0.031457      0.032083     -0.027063
      1.75493      0.19765     11.16227        -0.036525     -0.007527      0.011566
      2.97514      6.10935      9.74415        -0.039595     -0.031535      0.056268
     11.15247      5.65466     -5.00607         0.035603     -0.044593     -0.014389
     12.37653     11.56477     -6.41109         0.036403     -0.005647     -0.049533
      4.29787      3.11936      9.15020        -0.048815     -0.045754      0.019131
      5.51824      9.02597      7.73360        -0.086291     -0.018867      0.056674
      8.60701      2.72991     -2.99289         0.089773      0.041563     -0.031705
      9.82842      8.64204     -4.40180         0.062716      0.031221     -0.050129
      0.99437      3.47440      9.16571        -0.066437     -0.025125      0.015064
      2.21062      9.38311      7.75519         0.014682     -0.000684      0.022812
     11.91355      2.37971     -3.01015         0.088386      0.025216      0.006341
     13.13172      8.29020     -4.41799         0.034710      0.001932     -0.045236
 -----------------------------------------------------------------------------------
    total drift:                               -0.000343     -0.002862      0.000638


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -369.42161257 eV

  energy  without entropy=     -369.42161257  energy(sigma->0) =     -369.42161257
 
 d Force = 0.2895075E-02[ 0.259E-02, 0.320E-02]  d Energy = 0.2876729E-02 0.183E-04
 d Force =-0.1518066E+00[-0.154E+00,-0.149E+00]  d Ewald  =-0.1518058E+00-0.791E-06


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


    POTLOK:  cpu time    0.0730: real time    0.0730


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


 stress matrix after NEB project (eV)
     -0.15083     -0.72001      0.22466
     -0.72001     -0.38591      1.01286
      0.22466      1.01286      0.61692
  FORCES: max atom, RMS     0.122454    0.058573
  FORCE total and by dimension    0.536831    0.096792
  Stress total and by dimension    1.934370    1.012857

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -369.421613  see above
  kinetic energy EKIN   =         0.031362
  kin. lattice  EKIN_LAT=         0.000000  (temperature    2.92 K)
  nose potential ES     =        -0.283118
  nose kinetic   EPS    =         0.212722
  ---------------------------------------------------
  total energy   ETOTAL =      -369.460647 eV

  maximum distance moved by ions :      0.43E-03


 mean value of Nose-termostat <S>:     0.957 mean value of <T> :     2.923
 mean temperature <T/S>/<1/S>  :     2.923

    WAVPRE:  cpu time    0.0850: real time    0.0863
 FEWALD executed in parallel
    FEWALD:  cpu time    0.0040: real time    0.0024
    GENKIN:  cpu time    0.0000: real time    0.0009

 real space projection operators:
  total allocation   :      15094.69 KBytes
  max/ min on nodes  :       3775.05       3771.71

    ORTHCH:  cpu time    0.0900: real time    0.0899
 Prediction of Wavefunctions ALPHA= 2.035 BETA=-1.043
    POTLOK:  cpu time    0.0700: real time    0.0707
    EDDIAG:  cpu time    0.1410: real time    0.1404
     LOOP+:  cpu time    4.4073: real time    4.4597
    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        0.082   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   0.135   0.000   0.212
 13        0.074   0.129   0.000   0.203
 14        0.074   0.129   0.000   0.203
 15        0.073   0.128   0.000   0.201
 16        0.074   0.129   0.000   0.203
 17        0.069   0.115   0.000   0.184
 18        0.068   0.114   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   0.205
 27        0.076   0.131   0.000   0.207
 28        0.076   0.130   0.000   0.206
 29        0.978   1.373   0.000   2.351
 30        0.978   1.371   0.000   2.349
 31        0.978   1.374   0.000   2.352
 32        0.978   1.373   0.000   2.351
 33        0.978   1.368   0.000   2.346
 34        0.978   1.369   0.000   2.347
 35        0.978   1.369   0.000   2.348
 36        0.978   1.370   0.000   2.348
 37        0.971   1.368   0.000   2.338
 38        0.971   1.365   0.000   2.336
 39        0.971   1.368   0.000   2.338
 40        0.971   1.367   0.000   2.338
 41        1.342   2.414   0.000   3.757
 42        1.343   2.411   0.000   3.754
 43        1.343   2.414   0.000   3.757
 44        1.343   2.413   0.000   3.756
 45        1.336   2.438   0.000   3.774
 46        1.336   2.436   0.000   3.773
 47        1.336   2.439   0.000   3.775
 48        1.336   2.439   0.000   3.775
 49        1.348   2.415   0.000   3.763
 50        1.348   2.416   0.000   3.764
 51        1.348   2.414   0.000   3.762
 52        1.348   2.416   0.000   3.764
 53        1.366   2.337   0.000   3.703
 54        1.365   2.339   0.000   3.704
 55        1.365   2.339   0.000   3.705
 56        1.365   2.339   0.000   3.705
 57        1.340   2.413   0.000   3.753
 58        1.340   2.412   0.000   3.752
 59        1.340   2.416   0.000   3.756
 60        1.340   2.414   0.000   3.753
 61        1.339   2.426   0.000   3.765
 62        1.339   2.426   0.000   3.765
 63        1.339   2.425   0.000   3.764
 64        1.339   2.426   0.000   3.765
 65        1.339   2.424   0.000   3.763
 66        1.339   2.425   0.000   3.763
 67        1.338   2.425   0.000   3.764
 68        1.338   2.425   0.000   3.763
 69        1.333   2.435   0.000   3.768
 70        1.333   2.433   0.000   3.766
 71        1.333   2.434   0.000   3.767
 72        1.333   2.433   0.000   3.766
 73        1.336   2.440   0.000   3.776
 74        1.336   2.440   0.000   3.776
 75        1.336   2.442   0.000   3.778
 76        1.336   2.440   0.000   3.776
 77        1.343   2.418   0.000   3.761
 78        1.343   2.417   0.000   3.760
 79        1.343   2.418   0.000   3.761
 80        1.343   2.418   0.000   3.761
 81        1.338   2.419   0.000   3.757
 82        1.338   2.417   0.000   3.756
 83        1.338   2.420   0.000   3.759
 84        1.338   2.417   0.000   3.756
------------------------------------------------
tot       72.855 126.430   0.000 199.286
 

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

   base      :      30000. kBytes
   nonlr-proj:       4637. kBytes
   fftplans  :       4391. kBytes
   grid      :       8300. kBytes
   one-center:         32. kBytes
   wavefun   :       7218. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       54.196
                            User time (sec):       50.536
                          System time (sec):        3.659
                         Elapsed time (sec):       55.356
  
                   Maximum memory used (kb):      112432.
                   Average memory used (kb):           0.
  
                          Minor page faults:        76830
                          Major page faults:           23
                 Voluntary context switches:         1309
