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Vasp input/output files on Green


Input files:


Output file: OUTCAR

 vasp.4.6.26 15Dec04 complex 
 executed on             LinuxIFC date 2005.01.28  11:34:47
 running on    2 nodes
 distr:  one band on    1 nodes,    2 groups


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


 INCAR:
 POTCAR:   Hg: s-lok R=3.1 Ra=2.8 real-opt[3.2-6.2
 POTCAR:   Hg: s-lok R=3.1 Ra=2.8 real-opt[3.2-6.2
   VRHFIN =Hg: 10s 2d fine mesh  CA                                             
   LEXCH  = CA                                                                  
   EATOM  =     0.0000 eV,  116.0819 Ry                                         
                                                                                
   TITEL  = US Hg, faked                                                        
   LULTRA =        T    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =   -1.000    partial core radius                                     
   POMASS =  200.590; ZVAL   =   12.000    mass and valenz                      
   RCORE  =    3.050    outmost cutoff radius                                   
   RWIGS  =    3.050; RWIGS  =    1.614    wigner-seitz radius (au A)           
   ENMAX  =  158.977; ENMIN  =  119.233 eV                                      
   EAUG   =  265.444                                                            
                                                                                
   RCLOC  =    2.106    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   RMAX   =    3.657    core radius for proj-oper                               
   QCUT   =   -3.000; QGAM   =    6.837    optimization parameters              
                                                                                
   Description                                                                  
     l     E      TYP  RCUT    TYP  RCUT                                        
     2   .000      7  2.470    23  3.050                                        
     2   .000      7  2.470    23  3.050                                        
     0   .000     15  2.720    23  2.720                                        
     1  -.200     15  2.720    23  3.050                                        
END of PSCTR-controll parameters                                                
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    augmentation charges read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =          13
 
 Hg: s-lok R=3.1 Ra=2.8 real-opt[3.2-6.2:
 energy of atom  1       EATOM=    0.0000
 
 EXHCAR: internal setup
 exchange correlation table for  LEXCH =        2
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 
 POSCAR: Hg: 50 Atome emty-core PP               
  positions in direct lattice
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.300  0.973  0.680-  35 2.86  38 2.89   3 3.00  50 3.00  19 3.11   2 3.31  49 3.31   4 3.39
                            44 3.59  33 3.64  26 3.69
   2  0.100  0.867  0.887-   5 2.67  29 2.90  37 3.02  30 3.07  47 3.07   1 3.31  19 3.36  49 3.36
                             8 3.47  48 3.49   3 3.49  13 3.78
   3  0.423  0.858  0.901-   1 3.00  47 3.04  19 3.08  30 3.10  28 3.13   4 3.28  16 3.36  31 3.42
                             2 3.49  18 3.50  44 3.70
   4  0.614  0.945  0.681-  35 2.89  28 3.05  50 3.10  48 3.14  45 3.19   3 3.28   8 3.34   1 3.39
                            44 3.41  20 3.53  39 3.54
   5  0.971  0.656  0.884-  12 2.42   2 2.67  13 3.17  47 3.21  28 3.39  25 3.42  45 3.67  49 3.67
                            14 3.69  29 3.78  41 3.85
   6  0.352  0.342  0.113-  42 2.68  14 3.24  19 3.25  31 3.27  27 3.29  15 3.33  23 3.46  13 3.62
                            10 3.65  34 3.70   9 3.72
   7  0.323  0.435  0.683-  47 2.76  14 2.90  22 2.95   9 3.04  50 3.06  44 3.13  15 3.15  27 3.53
                            38 3.59  11 3.82
   8  0.801  0.978  0.925-  29 2.62  10 2.93  37 2.98  48 3.09  16 3.09  36 3.22   4 3.34  28 3.35
                             2 3.47  17 3.60
   9  0.356  0.279  0.452-  27 2.68  50 3.02  43 3.03   7 3.04  35 3.14  34 3.51  42 3.51  38 3.54
                             6 3.72  33 3.77
  10  0.611  0.151  0.009-  36 2.77  34 2.87  17 2.88   8 2.93  16 3.05  18 3.57  19 3.59   6 3.65
                            15 3.67  23 3.75  50 3.77
  11  0.665  0.522  0.668-  28 2.74  15 2.87  45 2.88  41 2.97  44 2.98  43 3.21  40 3.22  39 3.35
                            36 3.52   7 3.82
  12  0.895  0.464  0.971-   5 2.42  36 2.99  25 3.07  14 3.15  17 3.18  23 3.30  21 3.35  13 3.46
                            41 3.56
  13  0.143  0.606  0.116-  30 3.01  21 3.03  31 3.13   5 3.17  46 3.19  27 3.30  47 3.42  12 3.46
                            14 3.56   6 3.62   2 3.78  25 3.81
  14  0.158  0.371  0.886-   7 2.90  37 2.94  12 3.15  47 3.18  19 3.22   6 3.24  38 3.31  13 3.56
                             5 3.69  41 3.73  42 3.74  22 3.81
  15  0.529  0.458  0.888-  11 2.87  23 3.05   7 3.15  28 3.18   6 3.33  31 3.36  36 3.37  47 3.56
                            50 3.61  10 3.67
  16  0.624  0.899  0.135-  18 2.82  10 3.05   8 3.09  32 3.12  25 3.17   3 3.36  20 3.43  34 3.44
                            31 3.53  29 3.62  28 3.83
  17  0.829  0.231  0.140-  34 2.81  10 2.88  21 3.09  12 3.18  23 3.24  36 3.37  37 3.38  42 3.50
                            24 3.50  29 3.58   8 3.60
  18  0.388  0.992  0.194-  30 2.16  16 2.82  35 3.10  26 3.12  19 3.25  34 3.30   3 3.50  10 3.57
                            33 3.71  42 3.74
  19  0.290  0.108  0.934-  37 2.85   3 3.08   1 3.11  14 3.22  18 3.25   6 3.25   2 3.36  50 3.37
                            30 3.41  38 3.57  10 3.59  42 3.62
  20  0.778  0.980  0.401-  48 3.06  34 3.18  32 3.27  24 3.30  39 3.33  45 3.39  16 3.43   4 3.53
                            35 3.53  46 3.58  33 3.70  29 3.77
  21  0.978  0.438  0.269-  40 2.54  42 2.88  24 2.95  13 3.03  17 3.09  12 3.35  46 3.37  25 3.38
                            27 3.57  22 3.57  23 3.86
  22  0.086  0.516  0.572-  41 2.46  49 2.93   7 2.95  27 3.12  21 3.57  47 3.58  46 3.66  40 3.68
                            24 3.76  14 3.81  38 3.85  45 3.86
  23  0.644  0.469  0.146-  25 2.67  31 2.93  43 2.97  15 3.05  40 3.19  17 3.24  12 3.30  34 3.37
                             6 3.46  10 3.75  21 3.86  32 3.87
  24  0.966  0.219  0.433-  33 2.64  21 2.95  38 2.99  41 3.07  42 3.13  39 3.19  20 3.30  17 3.50
                            40 3.58  48 3.64  22 3.76
  25  0.797  0.663  0.149-  23 2.67  12 3.07  46 3.08  16 3.17  40 3.23  32 3.36  29 3.37  21 3.38
                             5 3.42  28 3.71  13 3.81
  26  0.289  0.800  0.385-  30 2.88  35 3.06  33 3.09  18 3.12  49 3.18  44 3.21  27 3.23  46 3.24
                            32 3.39  31 3.67   1 3.69
  27  0.288  0.502  0.365-   9 2.68  43 2.78  22 3.12  26 3.23   6 3.29  13 3.30  31 3.34   7 3.53
                            21 3.57  42 3.64  44 3.71
  28  0.666  0.714  0.836-  11 2.74  45 3.00   4 3.05   3 3.13  15 3.18   8 3.35   5 3.39  44 3.41
                            25 3.71  16 3.83
  29  0.956  0.928  0.105-   8 2.62   2 2.90  37 3.11  46 3.22  30 3.25  25 3.37  17 3.58  16 3.62
                            20 3.77   5 3.78  33 3.82
  30  0.249  0.863  0.129-  18 2.16  26 2.88  13 3.01   2 3.07   3 3.10  31 3.15  29 3.25  19 3.41
                            33 3.74  46 3.74
  31  0.431  0.635  0.125-  23 2.93  13 3.13  30 3.15   6 3.27  27 3.34  15 3.36   3 3.42  32 3.43
                            16 3.53  43 3.61  26 3.67  47 3.73
  32  0.596  0.740  0.375-  43 2.85  44 3.02  16 3.12  20 3.27  45 3.31  40 3.36  25 3.36  26 3.39
                            35 3.41  31 3.43  23 3.87
  33  0.117  0.029  0.403-  24 2.64  26 3.09  42 3.13  38 3.14  49 3.33  46 3.43   1 3.64  48 3.64
                            20 3.70  18 3.71  30 3.74   9 3.77  35 3.78  29 3.82
  34  0.611  0.186  0.273-  17 2.81  10 2.87  20 3.18  39 3.22  18 3.30  35 3.30  23 3.37  16 3.44
                             9 3.51  43 3.57   6 3.70
  35  0.460  0.008  0.471-   1 2.86   4 2.89  26 3.06  18 3.10  50 3.12   9 3.14  34 3.30  32 3.41
                            20 3.53  39 3.66  33 3.78  44 3.79
  36  0.765  0.261  0.835-  10 2.77  41 2.93  12 2.99  39 3.13   8 3.22  37 3.28  15 3.37  17 3.37
                            11 3.52  50 3.62
  37  0.028  0.135  0.918-  19 2.85  14 2.94   8 2.98   2 3.02  38 3.04  29 3.11  36 3.28  17 3.38
                            42 3.55  48 3.58
  38  0.123  0.171  0.656-   1 2.89  24 2.99  37 3.04  33 3.14  48 3.19  14 3.31  41 3.36   9 3.54
                            19 3.57   7 3.59  50 3.77  22 3.85
  39  0.697  0.235  0.554-  50 2.91  41 3.03  36 3.13  24 3.19  34 3.22  20 3.33  11 3.35  40 3.46
                             4 3.54  43 3.56  35 3.66  48 3.74
  40  0.793  0.499  0.400-  21 2.54  43 2.71  41 3.16  23 3.19  11 3.22  25 3.23  45 3.34  32 3.36
                            39 3.46  46 3.51  24 3.58  22 3.68
  41  0.908  0.396  0.648-  22 2.46  36 2.93  11 2.97  39 3.03  24 3.07  40 3.16  38 3.36  12 3.56
                            14 3.73   5 3.85
  42  0.146  0.240  0.206-   6 2.68  21 2.88  33 3.13  24 3.13  17 3.50   9 3.51  37 3.55  19 3.62
                            27 3.64  14 3.74  18 3.74
  43  0.542  0.483  0.401-  40 2.71  27 2.78  32 2.85  23 2.97   9 3.03  11 3.21  44 3.27  39 3.56
                            34 3.57  31 3.61
  44  0.450  0.685  0.607-  11 2.98  32 3.02   7 3.13  47 3.15  26 3.21  43 3.27   4 3.41  28 3.41
                             1 3.59   3 3.70  27 3.71  35 3.79
  45  0.807  0.736  0.597-  48 2.85  11 2.88  49 2.95  28 3.00   4 3.19  32 3.31  40 3.34  20 3.39
                            46 3.52   5 3.67  22 3.86
  46  0.999  0.742  0.335-  49 2.89  25 3.08  13 3.19  29 3.22  26 3.24  21 3.37  33 3.43  40 3.51
                            45 3.52  20 3.58  22 3.66  30 3.74
  47  0.261  0.640  0.824-   7 2.76   3 3.04   2 3.07  44 3.15  14 3.18   5 3.21  13 3.42  15 3.56
                            22 3.58  49 3.61  31 3.73
  48  0.902  0.975  0.656-  45 2.85  49 2.87  20 3.06   8 3.09   4 3.14  38 3.19   2 3.49  37 3.58
                            24 3.64  33 3.64  39 3.74
  49  0.075  0.786  0.587-  48 2.87  46 2.89  22 2.93  45 2.95  26 3.18   1 3.31  33 3.33   2 3.36
                            47 3.61   5 3.67
  50  0.469  0.193  0.693-  39 2.91   1 3.00   9 3.02   7 3.06   4 3.10  35 3.12  19 3.37  15 3.61
                            36 3.62  38 3.77  10 3.77
 

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

 
 
 KPOINTS: K dimer                                 
  k-points in cartesian coordinates


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




 Dimension of arrays:
   k-Points           NKPTS =      1   number of bands    NBANDS=    316
   number of dos      NEDOS =    301   number of ions     NIONS =     50
   non local maximal  LDIM  =      3   non local SUM 2l+1 LMDIM =     13
   total plane-waves  NPLWV =  27000
   max r-space proj   IRMAX =    671   max aug-charges    IRDMAX=   1851
   dimension x,y,z NGX =    30 NGY =   30 NGZ =   30
   dimension x,y,z NGXF=    48 NGYF=   48 NGZF=   48
   support grid    NGXF=    48 NGYF=   48 NGZF=   48
   ions per type =              50
 NGX,Y,Z   is equivalent  to a cutoff of   4.62,  4.62,  4.62 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of   7.39,  7.39,  7.39 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    31 NGY =   31 NGZ =   31

 ----------------------------------------------------------------------------- 
|                                                                             |
|           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   !!!           |
|                                                                             |
|      Your FFT grids (NGX,NGY,NGZ) are not sufficient for an accurate        |
|      calculation.                                                           |
|      The results might be wrong                                             |
|      good settings for NGX NGY and  NGZ are                                 |
|                        31  31  and  31                                      |
|     Mind: This setting results in a small but reasonable wrap around error  |
|     It is also necessary to adjust these  values to the FFT routines you use|
|                                                                             |
 ----------------------------------------------------------------------------- 

 SYSTEM =  Hg                                      
 POSCAR =  Hg: 50 Atome emty-core PP               

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = medium    medium, high low
   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  =  140.0 eV  10.29 Ry    3.21 a.u.  10.42 10.42 10.42*2*pi/ulx,y,z
   ENINI  =  140.0     initial cutoff
   ENAUG  =  265.4 eV  augmentation charge cutoff
   NELM   =     13;   NELMIN=  3; NELMDL=  7     # of ELM steps 
   EDIFF  = 0.1E-03   stopping-criterion for ELM
   LREAL  =      T    real-space projection
   LCOMPAT=      F    compatible to vasp.4.4
   LREAL_COMPAT= F    compatible to vasp.4.5.1-3
   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
 Ionic relaxation
   EDIFFG = 0.1E-02   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  =   5.00    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =  423.0;   TEEND  = 423.0 temperature during run
   SMASS  =   0.50    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.42E+14 period in steps = 29.84 mass=   0.444E-27a.u.
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS = 200.59
  Ionic Valenz
   ZVAL   =  12.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
   NELECT =     600.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   = -15.00;   EMAX   =  0.00  energy-range for DOS
   ISMEAR =     1;   SIGMA  =   0.10  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     48    algorithm
   LDIAG  =      T    sub-space diagonalisation
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.80;   BMIX     =  2.50
     AMIX_MAG =   3.20;   BMIX_MAG =  2.50
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.79E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.10     timestep for ELM

  volume/ion in A,a.u.               =      25.17       169.88
  Fermi-wavevector in a.u.,eV,Ry     =   1.278857 22.252008  1.635476

 Second variation
   LSECVAR=     F    do a second variation
 
 Write flags
   LWAVE  =      F    write WAVECAR
   LCHARG =      F    write CHGCAR
   LVTOT  =      F    write LOCPOT, local potential
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =      0    0 simple, 1 ext, 2 COOP (PROOUT)


 Dipole corrections
   IDIPOL =      0    1-x, 2-y, 3-z
   LDIPOL =      F    correct potential



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


 Static calculation
 charge density will be updated during run
 non-spin polarized calculation
 RMM-DIIS sequential band-by-band
 performe sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.8000 and BMIX =      2.5000
 Hartree-type preconditioning will be used
 using additional bands           16
 real space projection scheme for non local part
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use of overlap-Matrix (Vanderbilt PP)
 Methfessel and Paxton  Order N= 1 SIGMA  =   0.10


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


  energy-cutoff  :      140.00
  volume of cell :     1258.66
      direct lattice vectors                 reciprocal lattice vectors
    10.797000000  0.000000000  0.000000000     0.092618320  0.000000000  0.000000000
     0.000000000 10.797000000  0.000000000     0.000000000  0.092618320  0.000000000
     0.000000000  0.000000000 10.797000000     0.000000000  0.000000000  0.092618320

  length of vectors
    10.797000000 10.797000000 10.797000000     0.092618320  0.092618320  0.092618320


 
 k-points in units of 2pi/SCALE and weight: K dimer                                 
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: K dimer                                 
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.30038700  0.97256200  0.67990100
   0.10039900  0.86661800  0.88658600
   0.42324900  0.85784400  0.90079000
   0.61355400  0.94454300  0.68085300
   0.97062700  0.65631500  0.88409500
   0.35185700  0.34241900  0.11277200
   0.32256100  0.43533000  0.68330900
   0.80125700  0.97793800  0.92463100
   0.35561300  0.27920800  0.45175400
   0.61084300  0.15115600  0.00913500
   0.66497800  0.52222700  0.66841500
   0.89504800  0.46396300  0.97109200
   0.14344200  0.60556200  0.11626200
   0.15832600  0.37085300  0.88569300
   0.52914500  0.45790500  0.88785100
   0.62384600  0.89889200  0.13545600
   0.82879500  0.23141000  0.13957100
   0.38764900  0.99248300  0.19400400
   0.29019600  0.10818400  0.93377000
   0.77819100  0.98028900  0.40100800
   0.97838300  0.43760100  0.26907000
   0.08608600  0.51554300  0.57157900
   0.64430500  0.46853800  0.14563000
   0.96627500  0.21916200  0.43302800
   0.79705900  0.66281100  0.14947100
   0.28851000  0.79993800  0.38522900
   0.28803000  0.50167000  0.36481300
   0.66572800  0.71361500  0.83563300
   0.95610600  0.92757300  0.10475300
   0.24943400  0.86349100  0.12894200
   0.43130600  0.63485200  0.12498600
   0.59624400  0.73994800  0.37490800
   0.11745300  0.02929100  0.40252400
   0.61058700  0.18556100  0.27315200
   0.46013900  0.00811500  0.47108400
   0.76472100  0.26056500  0.83528500
   0.02799800  0.13452100  0.91821500
   0.12293200  0.17109200  0.65611800
   0.69721500  0.23532000  0.55431300
   0.79251400  0.49926300  0.39981900
   0.90812800  0.39557000  0.64834600
   0.14587800  0.24022400  0.20608500
   0.54199300  0.48257200  0.40104500
   0.45001100  0.68462000  0.60661600
   0.80659700  0.73644800  0.59741700
   0.99875600  0.74226300  0.33461700
   0.26139900  0.64015800  0.82418200
   0.90173500  0.97529800  0.65618700
   0.07524800  0.78581800  0.58743700
   0.46926700  0.19285500  0.69256700
 
 position of ions in cartesian coordinates  (Angst):
   3.24327844 10.50075191  7.34089110
   1.08400800  9.35687455  9.57246904
   4.56981945  9.26214167  9.72582963
   6.62454254 10.19823077  7.35116984
  10.47985972  7.08623305  9.54557372
   3.79900003  3.69709794  1.21759928
   3.48269112  4.70025801  7.37768727
   8.65117183 10.55879659  9.98324091
   3.83955356  3.01460878  4.87758794
   6.59527187  1.63203133  0.09863060
   7.17976747  5.63848492  7.21687676
   9.66383326  5.00940851 10.48488032
   1.54874327  6.53825291  1.25528081
   1.70944582  4.00409984  9.56282732
   5.71317856  4.94400028  9.58612725
   6.73566526  9.70533692  1.46251843
   8.94849961  2.49853377  1.50694809
   4.18544625 10.71583895  2.09466119
   3.13324621  1.16806265 10.08191469
   8.40212823 10.58418033  4.32968338
  10.56360125  4.72477800  2.90514879
   0.92947054  5.56631777  6.17133846
   6.95656109  5.05880479  1.57236711
  10.43287118  2.36629211  4.67540332
   8.60584602  7.15637037  1.61383839
   3.11504247  8.63693059  4.15931751
   3.10985991  5.41653099  3.93888596
   7.18786522  7.70490115  9.02232950
  10.32307648 10.01500568  1.13101814
   2.69313890  9.32311233  1.39218677
   4.65681088  6.85449704  1.34947384
   6.43764647  7.98921856  4.04788168
   1.26814004  0.31625493  4.34605163
   6.59250784  2.00350212  2.94922214
   4.96812078  0.08761765  5.08629395
   8.25669264  2.81332030  9.01857214
   0.30229441  1.45242324  9.91396736
   1.32729680  1.84728032  7.08410605
   7.52783035  2.54075004  5.98491746
   8.55677366  5.39054261  4.31684574
   9.80505802  4.27096929  7.00019176
   1.57504477  2.59369853  2.22509975
   5.85189842  5.21032988  4.33008287
   4.85876877  7.39184214  6.54963295
   8.70882781  7.95142906  6.45031135
  10.78356853  8.01421361  3.61285975
   2.82232500  6.91178593  8.89869305
   9.73603280 10.53029251  7.08485104
   0.81245266  8.48447695  6.34255729
   5.06667580  2.08225544  7.47764590
 


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


 k-point  1 :  0.00000.00000.0000  plane waves:   4729

 maximum and minimum number of plane-waves per node :   4729  4729

 maximum number of plane-waves:   4729
 maximal index in each direction: 
   IXMAX= 10   IYMAX= 10   IZMAX= 10
   IXMIN=-10   IYMIN=-10   IZMIN=-10

 WARNING: wrap around error must be expected set NGX to  42
 WARNING: wrap around error must be expected set NGY to  42
 WARNING: wrap around error must be expected set NGZ to  42

 real space projection operators:
  total allocation   :   3059.67 KBytes
  max/ min on nodes  :   3059.67   3059.67


 parallel 3dFFT wavefunction:
    minimum data exchange during FFTs selected (reduces bandwidth)
 parallel 3dFFT charge:
    minimum data exchange during FFTs selected (reduces bandwidth)

 For storing wavefunctions   23.91 MBYTES are necessary
 For predicting wavefunctions   55.21 MBYTES are necessary
Broyden mixing: mesh for mixing (old mesh)
   NGX = 21   NGY = 21   NGZ = 21
  (NGX  = 48   NGY  = 48   NGZ  = 48)
 gives a total of   9261 points
 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron  600.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for non-local projection operator          613
 Maximum index for augmentation-charges          814 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.164
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  VPU time    0.07: CPU time    0.06


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


    POTLOK:  VPU time    0.04: CPU time    0.09
    SETDIJ:  VPU time    0.02: CPU time    0.03
    EDDIAG:  VPU time    1.93: CPU time    2.54
  RMM-DIIS:  VPU time    2.15: CPU time    2.16
    ORTHCH:  VPU time    0.77: CPU time    1.20
    DOS   :  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    4.91: CPU time    6.08

 eigenvalue-minimisations  :   316
 total energy-change (2. order) :-0.5145071E+05  (-0.1317715E+05)
 number of electron  600.0000000 magnetization 
 augmentation part   600.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9011.06985828
  Ewald energy   TEWEN  =    -50064.50825885
  -1/2 Hartree   DENC   =     -8912.93658916
  -V(xc)+E(xc)   XCENC  =      2392.06390177
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =        -0.02986268
  eigenvalues    EBANDS =     -3876.36492534
  atomic energy  EATOM  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =    -51450.70587600 eV

  energy without entropy =   -51450.67601332  energy(sigma->0) =   -51450.69592177


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




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


    EDDIAG:  VPU time    1.96: CPU time    2.54
  RMM-DIIS:  VPU time    2.17: CPU time    2.17
    ORTHCH:  VPU time    0.74: CPU time    1.22
    DOS   :  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    4.88: CPU time    5.97

 eigenvalue-minimisations  :   316
 total energy-change (2. order) :-0.1309728E+04  (-0.2367455E+04)
 number of electron  600.0000000 magnetization 
 augmentation part   600.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9011.06985828
  Ewald energy   TEWEN  =    -50064.50825885
  -1/2 Hartree   DENC   =     -8912.93658916
  -V(xc)+E(xc)   XCENC  =      2392.06390177
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.02406292
  eigenvalues    EBANDS =     -5186.14683341
  atomic energy  EATOM  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =    -52760.43385846 eV

  energy without entropy =   -52760.45792138  energy(sigma->0) =   -52760.44187943


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




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


    EDDIAG:  VPU time    1.86: CPU time    2.53
  RMM-DIIS:  VPU time    2.17: CPU time    2.16
    ORTHCH:  VPU time    0.78: CPU time    1.22
    DOS   :  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    4.83: CPU time    5.94

 eigenvalue-minimisations  :   316
 total energy-change (2. order) :-0.2139015E+03  (-0.4125376E+03)
 number of electron  600.0000000 magnetization 
 augmentation part   600.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9011.06985828
  Ewald energy   TEWEN  =    -50064.50825885
  -1/2 Hartree   DENC   =     -8912.93658916
  -V(xc)+E(xc)   XCENC  =      2392.06390177
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =        -0.01986902
  eigenvalues    EBANDS =     -5400.00441989
  atomic energy  EATOM  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =    -52974.33537688 eV

  energy without entropy =   -52974.31550786  energy(sigma->0) =   -52974.32875387


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




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


    EDDIAG:  VPU time    1.93: CPU time    2.55
  RMM-DIIS:  VPU time    2.16: CPU time    2.16
    ORTHCH:  VPU time    0.76: CPU time    1.22
    DOS   :  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    4.86: CPU time    5.96

 eigenvalue-minimisations  :   316
 total energy-change (2. order) :-0.1401816E+03  (-0.1576942E+03)
 number of electron  600.0000000 magnetization 
 augmentation part   600.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9011.06985828
  Ewald energy   TEWEN  =    -50064.50825885
  -1/2 Hartree   DENC   =     -8912.93658916
  -V(xc)+E(xc)   XCENC  =      2392.06390177
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =        -0.03400425
  eigenvalues    EBANDS =     -5540.17190522
  atomic energy  EATOM  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =    -53114.51699744 eV

  energy without entropy =   -53114.48299319  energy(sigma->0) =   -53114.50566269


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




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


    EDDIAG:  VPU time    1.90: CPU time    2.54
  RMM-DIIS:  VPU time    2.16: CPU time    2.16
    ORTHCH:  VPU time    0.70: CPU time    1.24
    DOS   :  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    4.77: CPU time    5.97

 eigenvalue-minimisations  :   316
 total energy-change (2. order) :-0.6438597E+02  (-0.6714193E+02)
 number of electron  600.0000000 magnetization 
 augmentation part   600.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9011.06985828
  Ewald energy   TEWEN  =    -50064.50825885
  -1/2 Hartree   DENC   =     -8912.93658916
  -V(xc)+E(xc)   XCENC  =      2392.06390177
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.02426809
  eigenvalues    EBANDS =     -5604.61614734
  atomic energy  EATOM  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =    -53178.90296722 eV

  energy without entropy =   -53178.92723531  energy(sigma->0) =   -53178.91105658


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




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


    EDDIAG:  VPU time    1.87: CPU time    2.59
  RMM-DIIS:  VPU time    4.38: CPU time    4.37
    ORTHCH:  VPU time    0.68: CPU time    1.22
    DOS   :  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    6.95: CPU time    8.21

 eigenvalue-minimisations  :   720
 total energy-change (2. order) :-0.4754237E+02  (-0.4799068E+02)
 number of electron  600.0000000 magnetization 
 augmentation part   600.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9011.06985828
  Ewald energy   TEWEN  =    -50064.50825885
  -1/2 Hartree   DENC   =     -8912.93658916
  -V(xc)+E(xc)   XCENC  =      2392.06390177
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =        -0.03111570
  eigenvalues    EBANDS =     -5652.10313283
  atomic energy  EATOM  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =    -53226.44533651 eV

  energy without entropy =   -53226.41422080  energy(sigma->0) =   -53226.43496460


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




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


    EDDIAG:  VPU time    1.76: CPU time    2.57
  RMM-DIIS:  VPU time    4.59: CPU time    4.59
    ORTHCH:  VPU time    0.65: CPU time    1.21
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.39: CPU time    0.40
    MIXING:  VPU time    0.01: CPU time    0.01
    ------------------------------------------
      LOOP:  VPU time    7.41: CPU time    8.82

 eigenvalue-minimisations  :   762
 total energy-change (2. order) :-0.6588104E+01  (-0.9437132E+01)
 number of electron  599.9999831 magnetization 
 augmentation part   360.0266452 magnetization 

 Broyden mixing:
  rms(total) = 0.87123E+00    rms(broyden)= 0.85815E+00
  rms(prec ) = 0.12085E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9011.06985828
  Ewald energy   TEWEN  =    -50064.50825885
  -1/2 Hartree   DENC   =     -8912.93658916
  -V(xc)+E(xc)   XCENC  =      2392.06390177
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =        -0.05271294
  eigenvalues    EBANDS =     -5658.66963944
  atomic energy  EATOM  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =    -53233.03344036 eV

  energy without entropy =   -53232.98072742  energy(sigma->0) =   -53233.01586938


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




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


    POTLOK:  VPU time    0.03: CPU time    0.07
    SETDIJ:  VPU time    0.03: CPU time    0.03
    EDDIAG:  VPU time    1.81: CPU time    2.57
  RMM-DIIS:  VPU time    4.25: CPU time    4.24
    ORTHCH:  VPU time    0.68: CPU time    1.21
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.39: CPU time    0.40
    MIXING:  VPU time    0.00: CPU time    0.01
    ------------------------------------------
      LOOP:  VPU time    7.21: CPU time    8.57

 eigenvalue-minimisations  :   697
 total energy-change (2. order) : 0.7540008E+00  (-0.3718211E+01)
 number of electron  599.9999830 magnetization 
 augmentation part   361.9877059 magnetization 

 Broyden mixing:
  rms(total) = 0.26495E+00    rms(broyden)= 0.26285E+00
  rms(prec ) = 0.39262E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3063
  1.3063

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9011.06985828
  Ewald energy   TEWEN  =    -50064.50825885
  -1/2 Hartree   DENC   =     -8702.05398614
  -V(xc)+E(xc)   XCENC  =      2376.12060667
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =        -0.03906629
  eigenvalues    EBANDS =     -5852.86859321
  atomic energy  EATOM  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =    -53232.27943955 eV

  energy without entropy =   -53232.24037326  energy(sigma->0) =   -53232.26641745


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




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


    POTLOK:  VPU time    0.03: CPU time    0.07
    SETDIJ:  VPU time    0.02: CPU time    0.03
    EDDIAG:  VPU time    1.77: CPU time    2.55
  RMM-DIIS:  VPU time    4.30: CPU time    4.30
    ORTHCH:  VPU time    0.66: CPU time    1.24
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.40: CPU time    0.39
    MIXING:  VPU time    0.00: CPU time    0.01
    ------------------------------------------
      LOOP:  VPU time    7.19: CPU time    8.62

 eigenvalue-minimisations  :   702
 total energy-change (2. order) :-0.4488645E+00  (-0.8847599E+00)
 number of electron  599.9999830 magnetization 
 augmentation part   363.5297313 magnetization 

 Broyden mixing:
  rms(total) = 0.12861E+00    rms(broyden)= 0.11966E+00
  rms(prec ) = 0.17847E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2424
  1.2424  1.2424

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9011.06985828
  Ewald energy   TEWEN  =    -50064.50825885
  -1/2 Hartree   DENC   =     -8614.61758771
  -V(xc)+E(xc)   XCENC  =      2370.31786179
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.02853784
  eigenvalues    EBANDS =     -5935.01871534
  atomic energy  EATOM  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =    -53232.72830400 eV

  energy without entropy =   -53232.75684184  energy(sigma->0) =   -53232.73781661


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




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


    POTLOK:  VPU time    0.03: CPU time    0.07
    SETDIJ:  VPU time    0.02: CPU time    0.03
    EDDIAG:  VPU time    1.80: CPU time    2.55
  RMM-DIIS:  VPU time    4.23: CPU time    4.23
    ORTHCH:  VPU time    0.69: CPU time    1.22
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.38: CPU time    0.39
    MIXING:  VPU time    0.00: CPU time    0.01
    ------------------------------------------
      LOOP:  VPU time    7.17: CPU time    8.55

 eigenvalue-minimisations  :   695
 total energy-change (2. order) : 0.1345901E-01  (-0.6968640E-01)
 number of electron  599.9999829 magnetization 
 augmentation part   363.4250397 magnetization 

 Broyden mixing:
  rms(total) = 0.54993E-01    rms(broyden)= 0.54479E-01
  rms(prec ) = 0.90258E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2976
  1.1636  1.3646  1.3646

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9011.06985828
  Ewald energy   TEWEN  =    -50064.50825885
  -1/2 Hartree   DENC   =     -8632.29047021
  -V(xc)+E(xc)   XCENC  =      2371.84724120
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.01689685
  eigenvalues    EBANDS =     -5918.85011225
  atomic energy  EATOM  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =    -53232.71484499 eV

  energy without entropy =   -53232.73174184  energy(sigma->0) =   -53232.72047727


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




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


    POTLOK:  VPU time    0.06: CPU time    0.07
    SETDIJ:  VPU time    0.02: CPU time    0.03
    EDDIAG:  VPU time    1.72: CPU time    2.55
  RMM-DIIS:  VPU time    4.21: CPU time    4.23
    ORTHCH:  VPU time    0.73: CPU time    1.22
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.40: CPU time    0.39
    MIXING:  VPU time    0.00: CPU time    0.01
    ------------------------------------------
      LOOP:  VPU time    7.15: CPU time    8.53

 eigenvalue-minimisations  :   693
 total energy-change (2. order) : 0.5891202E-02  (-0.1855035E-01)
 number of electron  599.9999829 magnetization 
 augmentation part   363.2891225 magnetization 

 Broyden mixing:
  rms(total) = 0.24671E-01    rms(broyden)= 0.24420E-01
  rms(prec ) = 0.37844E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2758
  1.7132  1.0236  1.1832  1.1832

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9011.06985828
  Ewald energy   TEWEN  =    -50064.50825885
  -1/2 Hartree   DENC   =     -8638.80614463
  -V(xc)+E(xc)   XCENC  =      2372.38524817
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00323464
  eigenvalues    EBANDS =     -5912.85289140
  atomic energy  EATOM  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =    -53232.70895379 eV

  energy without entropy =   -53232.71218843  energy(sigma->0) =   -53232.71003200


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




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


    POTLOK:  VPU time    0.03: CPU time    0.08
    SETDIJ:  VPU time    0.02: CPU time    0.03
    EDDIAG:  VPU time    1.80: CPU time    2.55
  RMM-DIIS:  VPU time    4.20: CPU time    4.20
    ORTHCH:  VPU time    0.71: CPU time    1.23
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.37: CPU time    0.39
    MIXING:  VPU time    0.00: CPU time    0.01
    ------------------------------------------
      LOOP:  VPU time    7.15: CPU time    8.52

 eigenvalue-minimisations  :   691
 total energy-change (2. order) : 0.1441961E-02  (-0.3461307E-02)
 number of electron  599.9999829 magnetization 
 augmentation part   363.3576266 magnetization 

 Broyden mixing:
  rms(total) = 0.75582E-02    rms(broyden)= 0.74259E-02
  rms(prec ) = 0.13403E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3352
  1.9717  1.2375  1.2375  1.2985  0.9311

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9011.06985828
  Ewald energy   TEWEN  =    -50064.50825885
  -1/2 Hartree   DENC   =     -8631.70275066
  -V(xc)+E(xc)   XCENC  =      2371.87638037
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00686252
  eigenvalues    EBANDS =     -5919.44960349
  atomic energy  EATOM  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =    -53232.70751183 eV

  energy without entropy =   -53232.71437435  energy(sigma->0) =   -53232.70979933


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




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


    POTLOK:  VPU time    0.04: CPU time    0.07
    SETDIJ:  VPU time    0.03: CPU time    0.03
    EDDIAG:  VPU time    1.85: CPU time    2.55
  RMM-DIIS:  VPU time    4.20: CPU time    4.20
    ORTHCH:  VPU time    0.69: CPU time    1.22
    DOS   :  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    6.83: CPU time    8.10

 eigenvalue-minimisations  :   688
 total energy-change (2. order) :-0.8722035E-04  (-0.6547709E-03)
 number of electron  599.9999829 magnetization 
 augmentation part   363.3576266 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9011.06985828
  Ewald energy   TEWEN  =    -50064.50825885
  -1/2 Hartree   DENC   =     -8630.91937399
  -V(xc)+E(xc)   XCENC  =      2371.82925843
  PAW double counting   =         0.00000000        0.00000000
  entropy T*S    EENTRO =         0.00749682
  eigenvalues    EBANDS =     -5920.18657973
  atomic energy  EATOM  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =    -53232.70759905 eV

  energy without entropy =   -53232.71509587  energy(sigma->0) =   -53232.71009799


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




 average (electrostatic) potential at core
  the test charge radii are     1.3584
  (the norm of the test charge is              1.0000)
       1  17.7585       2  17.6987       3  17.9882       4  18.0227       5  17.5107
       6  17.9424       7  17.7364       8  17.6278       9  17.7751      10  17.6762
      11  17.6706      12  17.6644      13  17.9111      14  17.9835      15  17.9623
      16  17.8908      17  17.8361      18  17.1448      19  17.9523      20  18.0530
      21  17.4991      22  17.6297      23  17.7230      24  17.7170      25  17.8329
      26  17.6661      27  17.5882      28  17.9659      29  17.8751      30  17.0302
      31  18.0521      32  17.8687      33  17.9005      34  17.7505      35  17.7969
      36  17.6875      37  17.6680      38  17.9206      39  17.8368      40  17.4475
      41  17.5167      42  17.8654      43  17.4955      44  17.9715      45  17.6594
      46  18.0429      47  17.8611      48  17.8469      49  17.8572      50  17.8539
 
 
 
 E-fermi :  -3.6181     XC(G=0): -10.7132     alpha+bet : -0.6466
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.9773      2.00000
      2     -12.8920      2.00000
      3     -12.8207      2.00000
      4     -12.7252      2.00000
      5     -12.6691      2.00000
      6     -12.4806      2.00000
      7     -12.3072      2.00000
      8     -12.1033      2.00000
      9     -11.9509      2.00000
     10     -11.9186      2.00000
     11     -11.8526      2.00000
     12     -11.8291      2.00000
     13     -11.8232      2.00000
     14     -11.8128      2.00000
     15     -11.7747      2.00000
     16     -11.7648      2.00000
     17     -11.7318      2.00000
     18     -11.7232      2.00000
     19     -11.6931      2.00000
     20     -11.6642      2.00000
     21     -11.6472      2.00000
     22     -11.6422      2.00000
     23     -11.6249      2.00000
     24     -11.6030      2.00000
     25     -11.5599      2.00000
     26     -11.5493      2.00000
     27     -11.5349      2.00000
     28     -11.5223      2.00000
     29     -11.5176      2.00000
     30     -11.4899      2.00000
     31     -11.4887      2.00000
     32     -11.4442      2.00000
     33     -11.4358      2.00000
     34     -11.3987      2.00000
     35     -11.3892      2.00000
     36     -11.3839      2.00000
     37     -11.3777      2.00000
     38     -11.3498      2.00000
     39     -11.3415      2.00000
     40     -11.3294      2.00000
     41     -11.3120      2.00000
     42     -11.3043      2.00000
     43     -11.2990      2.00000
     44     -11.2762      2.00000
     45     -11.2711      2.00000
     46     -11.2537      2.00000
     47     -11.2467      2.00000
     48     -11.2283      2.00000
     49     -11.2244      2.00000
     50     -11.2061      2.00000
     51     -11.1912      2.00000
     52     -11.1870      2.00000
     53     -11.1744      2.00000
     54     -11.1564      2.00000
     55     -11.1523      2.00000
     56     -11.1415      2.00000
     57     -11.1232      2.00000
     58     -11.1151      2.00000
     59     -11.1029      2.00000
     60     -11.0945      2.00000
     61     -11.0847      2.00000
     62     -11.0703      2.00000
     63     -11.0648      2.00000
     64     -11.0538      2.00000
     65     -11.0421      2.00000
     66     -11.0285      2.00000
     67     -11.0215      2.00000
     68     -11.0054      2.00000
     69     -10.9971      2.00000
     70     -10.9738      2.00000
     71     -10.9597      2.00000
     72     -10.9567      2.00000
     73     -10.9441      2.00000
     74     -10.9368      2.00000
     75     -10.9224      2.00000
     76     -10.9068      2.00000
     77     -10.9049      2.00000
     78     -10.8927      2.00000
     79     -10.8789      2.00000
     80     -10.8648      2.00000
     81     -10.8571      2.00000
     82     -10.8472      2.00000
     83     -10.8303      2.00000
     84     -10.8229      2.00000
     85     -10.8180      2.00000
     86     -10.8011      2.00000
     87     -10.7972      2.00000
     88     -10.7865      2.00000
     89     -10.7775      2.00000
     90     -10.7715      2.00000
     91     -10.7605      2.00000
     92     -10.7475      2.00000
     93     -10.7333      2.00000
     94     -10.7220      2.00000
     95     -10.7089      2.00000
     96     -10.7027      2.00000
     97     -10.6928      2.00000
     98     -10.6818      2.00000
     99     -10.6762      2.00000
    100     -10.6617      2.00000
    101     -10.6427      2.00000
    102     -10.6335      2.00000
    103     -10.6310      2.00000
    104     -10.6127      2.00000
    105     -10.6040      2.00000
    106     -10.5964      2.00000
    107     -10.5901      2.00000
    108     -10.5758      2.00000
    109     -10.5642      2.00000
    110     -10.5540      2.00000
    111     -10.5439      2.00000
    112     -10.5392      2.00000
    113     -10.5320      2.00000
    114     -10.5205      2.00000
    115     -10.5137      2.00000
    116     -10.4987      2.00000
    117     -10.4864      2.00000
    118     -10.4833      2.00000
    119     -10.4761      2.00000
    120     -10.4659      2.00000
    121     -10.4575      2.00000
    122     -10.4496      2.00000
    123     -10.4307      2.00000
    124     -10.4260      2.00000
    125     -10.4180      2.00000
    126     -10.4075      2.00000
    127     -10.3961      2.00000
    128     -10.3819      2.00000
    129     -10.3753      2.00000
    130     -10.3684      2.00000
    131     -10.3623      2.00000
    132     -10.3521      2.00000
    133     -10.3425      2.00000
    134     -10.3390      2.00000
    135     -10.3276      2.00000
    136     -10.3084      2.00000
    137     -10.3028      2.00000
    138     -10.2996      2.00000
    139     -10.2952      2.00000
    140     -10.2731      2.00000
    141     -10.2678      2.00000
    142     -10.2588      2.00000
    143     -10.2494      2.00000
    144     -10.2353      2.00000
    145     -10.2227      2.00000
    146     -10.2207      2.00000
    147     -10.2128      2.00000
    148     -10.2057      2.00000
    149     -10.1981      2.00000
    150     -10.1843      2.00000
    151     -10.1773      2.00000
    152     -10.1696      2.00000
    153     -10.1507      2.00000
    154     -10.1431      2.00000
    155     -10.1390      2.00000
    156     -10.1296      2.00000
    157     -10.1213      2.00000
    158     -10.1110      2.00000
    159     -10.1044      2.00000
    160     -10.0938      2.00000
    161     -10.0899      2.00000
    162     -10.0739      2.00000
    163     -10.0570      2.00000
    164     -10.0513      2.00000
    165     -10.0422      2.00000
    166     -10.0371      2.00000
    167     -10.0214      2.00000
    168     -10.0179      2.00000
    169     -10.0121      2.00000
    170     -10.0010      2.00000
    171      -9.9881      2.00000
    172      -9.9850      2.00000
    173      -9.9828      2.00000
    174      -9.9799      2.00000
    175      -9.9696      2.00000
    176      -9.9552      2.00000
    177      -9.9478      2.00000
    178      -9.9433      2.00000
    179      -9.9371      2.00000
    180      -9.9256      2.00000
    181      -9.9213      2.00000
    182      -9.9129      2.00000
    183      -9.9058      2.00000
    184      -9.8929      2.00000
    185      -9.8791      2.00000
    186      -9.8748      2.00000
    187      -9.8718      2.00000
    188      -9.8665      2.00000
    189      -9.8551      2.00000
    190      -9.8415      2.00000
    191      -9.8365      2.00000
    192      -9.8240      2.00000
    193      -9.8203      2.00000
    194      -9.8146      2.00000
    195      -9.8039      2.00000
    196      -9.7974      2.00000
    197      -9.7899      2.00000
    198      -9.7785      2.00000
    199      -9.7757      2.00000
    200      -9.7669      2.00000
    201      -9.7604      2.00000
    202      -9.7533      2.00000
    203      -9.7439      2.00000
    204      -9.7406      2.00000
    205      -9.7321      2.00000
    206      -9.7217      2.00000
    207      -9.7172      2.00000
    208      -9.7076      2.00000
    209      -9.7062      2.00000
    210      -9.6945      2.00000
    211      -9.6794      2.00000
    212      -9.6751      2.00000
    213      -9.6728      2.00000
    214      -9.6597      2.00000
    215      -9.6525      2.00000
    216      -9.6467      2.00000
    217      -9.6378      2.00000
    218      -9.6284      2.00000
    219      -9.6195      2.00000
    220      -9.6093      2.00000
    221      -9.5977      2.00000
    222      -9.5904      2.00000
    223      -9.5860      2.00000
    224      -9.5820      2.00000
    225      -9.5667      2.00000
    226      -9.5524      2.00000
    227      -9.5461      2.00000
    228      -9.5384      2.00000
    229      -9.5375      2.00000
    230      -9.5314      2.00000
    231      -9.5176      2.00000
    232      -9.5073      2.00000
    233      -9.4973      2.00000
    234      -9.4878      2.00000
    235      -9.4840      2.00000
    236      -9.4692      2.00000
    237      -9.4601      2.00000
    238      -9.4493      2.00000
    239      -9.4428      2.00000
    240      -9.4317      2.00000
    241      -9.4200      2.00000
    242      -9.4151      2.00000
    243      -9.4043      2.00000
    244      -9.3880      2.00000
    245      -9.3770      2.00000
    246      -9.3635      2.00000
    247      -9.3569      2.00000
    248      -9.3523      2.00000
    249      -9.3292      2.00000
    250      -9.3215      2.00000
    251      -9.2925      2.00000
    252      -9.2831      2.00000
    253      -9.2730      2.00000
    254      -9.2560      2.00000
    255      -9.2388      2.00000
    256      -9.2276      2.00000
    257      -9.1957      2.00000
    258      -8.8192      2.00000
    259      -8.7918      2.00000
    260      -8.7386      2.00000
    261      -8.6213      2.00000
    262      -8.5686      2.00000
    263      -8.5204      2.00000
    264      -8.4362      2.00000
    265      -8.3878      2.00000
    266      -8.3081      2.00000
    267      -8.2508      2.00000
    268      -8.1749      2.00000
    269      -8.1492      2.00000
    270      -7.4930      2.00000
    271      -7.3418      2.00000
    272      -7.2373      2.00000
    273      -7.1581      2.00000
    274      -6.9508      2.00000
    275      -6.8957      2.00000
    276      -6.8056      2.00000
    277      -6.6004      2.00000
    278      -5.9289      2.00000
    279      -5.8688      2.00000
    280      -5.7518      2.00000
    281      -5.6386      2.00000
    282      -5.4730      2.00000
    283      -5.2488      2.00000
    284      -5.1173      2.00000
    285      -5.0206      2.00000
    286      -4.8443      2.00000
    287      -4.8025      2.00000
    288      -4.7154      2.00000
    289      -4.5316      2.00000
    290      -4.4663      2.00000
    291      -4.4442      2.00000
    292      -4.3543      2.00000
    293      -4.3255      2.00000
    294      -4.2754      2.00000
    295      -4.2376      2.00000
    296      -4.0342      2.00000
    297      -3.9746      2.00001
    298      -3.8767      2.00156
    299      -3.8670      2.00243
    300      -3.6889      1.92545
    301      -3.5532      0.11851
    302      -3.4600     -0.04795
    303      -3.2259      0.00000
    304      -3.1293      0.00000
    305      -3.0934      0.00000
    306      -2.9690      0.00000
    307      -2.8941      0.00000
    308      -2.8100      0.00000
    309      -2.7366      0.00000
    310      -2.5675      0.00000
    311      -2.5164      0.00000
    312      -2.4482      0.00000
    313      -2.3925      0.00000
    314      -2.2874      0.00000
    315      -2.0761      0.00000
    316      -1.8432      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
 -8.740   0.000  -0.004   0.003   0.000 -30.452  -0.003  -0.012
  0.000  -8.737   0.001   0.004   0.000  -0.003 -30.438   0.003
 -0.004   0.001  -8.742   0.003  -0.002  -0.012   0.003 -30.444
  0.003   0.004   0.003  -8.738   0.003   0.011   0.010   0.011
  0.000   0.000  -0.002   0.003  -8.735   0.000   0.000  -0.006
-30.452  -0.003  -0.012   0.011   0.000 *******  -0.014  -0.042
 -0.003 -30.438   0.003   0.010   0.000  -0.014 *******   0.011
 -0.012   0.003 -30.444   0.011  -0.006  -0.042   0.011 *******
  0.011   0.010   0.011 -30.446   0.011   0.044   0.033   0.043
  0.000   0.000  -0.006   0.011 -30.416  -0.001   0.002  -0.021
 -0.013   0.004   0.023   0.005   0.021  -0.034   0.007   0.071
  0.005  -0.018   0.006  -0.037   0.007   0.014  -0.055   0.012
 -0.036   0.005  -0.001   0.018  -0.022  -0.113   0.014  -0.007
 total augmentation occupancy for first ion, spin component:           1
  3.371  -0.010  -0.006  -0.004   0.003  -0.002   0.001   0.001   0.001   0.000   0.004   0.000  -0.005
 -0.010   3.372   0.005   0.002  -0.001   0.000   0.000   0.000   0.000   0.001  -0.002   0.002   0.002
 -0.006   0.005   3.425   0.003   0.004   0.001   0.000  -0.008   0.001  -0.001   0.002  -0.003  -0.007
 -0.004   0.002   0.003   3.374   0.004   0.001   0.000   0.001  -0.001   0.000   0.006  -0.010   0.004
  0.003  -0.001   0.004   0.004   3.414   0.000   0.000  -0.001   0.000  -0.004   0.004   0.007  -0.002
 -0.002   0.000   0.001   0.001   0.000   0.002   0.000   0.000   0.000   0.000   0.000   0.000   0.002
  0.001   0.000   0.000   0.000   0.000   0.000   0.001   0.000   0.000   0.000   0.000   0.000   0.000
  0.001   0.000  -0.008   0.001  -0.001   0.000   0.000   0.002   0.000   0.000  -0.001   0.000   0.001
  0.001   0.000   0.001  -0.001   0.000   0.000   0.000   0.000   0.002   0.000  -0.001   0.002  -0.001
  0.000   0.001  -0.001   0.000  -0.004   0.000   0.000   0.000   0.000   0.001  -0.001  -0.001   0.001
  0.004  -0.002   0.002   0.006   0.004   0.000   0.000  -0.001  -0.001  -0.001   0.016  -0.001   0.000
  0.000   0.002  -0.003  -0.010   0.007   0.000   0.000   0.000   0.002  -0.001  -0.001   0.018  -0.002
 -0.005   0.002  -0.007   0.004  -0.002   0.002   0.000   0.001  -0.001   0.001   0.000  -0.002   0.019


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




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


    CHARGE:  VPU time    0.39: CPU time    0.41
    FORLOC:  VPU time    0.05: CPU time    0.06
    FORNL :  VPU time    2.01: CPU time    2.04
    STRESS:  VPU time    5.92: CPU time    5.97
    FORHAR:  VPU time    0.10: CPU time    0.11
    MIXING:  VPU time    0.01: CPU time    0.01


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =    -53232.707599 eV

  energy  without entropy=   -53232.715096  energy(sigma->0) =   -53232.710098
 

  FORCE on cell =-STRESS in cart. coord.  units (eV/reduce length):
  Direction    X        Y        Z        XY       YZ       ZX
  --------------------------------------------------------------------------------------
  Alpha Z   9011.07   9011.07   9011.07
  Ewald   -16436.16 -16616.71 -17011.89    438.44   -236.58   -566.01
  Hartree   2977.79   2892.07   2763.42    179.95   -129.67   -297.57
  E(xc)    -2371.83  -2371.83  -2371.83      0.00      0.00      0.00
  Local    12678.33  12940.52  13432.90   -593.35    369.13    860.78
  n-local  -2667.14  -2667.40  -2670.12      5.01     -0.43     -0.47
  augment  -6486.35  -6484.54  -6469.02    -13.52     -1.89      0.58
  Kinetic   3295.27   3308.34   3300.07      3.39     -1.15      4.07
  -------------------------------------------------------------------------------------
  Total        0.98     11.53    -15.40     19.92     -0.59      1.38
  in kB        1.25     14.68    -19.60     25.36     -0.75      1.76
  external pressure =       -1.22 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      140.00
  volume of cell :     1258.66
      direct lattice vectors                 reciprocal lattice vectors
    10.797000000  0.000000000  0.000000000     0.092618320  0.000000000  0.000000000
     0.000000000 10.797000000  0.000000000     0.000000000  0.092618320  0.000000000
     0.000000000  0.000000000 10.797000000     0.000000000  0.000000000  0.092618320

  length of vectors
    10.797000000 10.797000000 10.797000000     0.092618320  0.092618320  0.092618320


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.316E+02 0.586E+02 0.222E+02   -.331E+02 -.605E+02 -.215E+02   0.101E+01 0.149E+01 -.355E+00   0.222E-01 -.308E-02 -.114E+00
   -.205E+02 -.131E+02 0.500E+02   0.230E+02 0.142E+02 -.520E+02   -.173E+01 -.731E+00 0.141E+01   -.108E-01 -.504E-01 -.199E-01
   -.999E+02 0.225E+02 -.336E+01   0.102E+03 -.231E+02 0.394E+01   -.138E+01 0.343E+00 -.366E+00   0.529E-01 -.408E-01 -.111E+00
   -.162E+02 -.414E+02 -.507E+02   0.169E+02 0.410E+02 0.516E+02   -.130E+00 0.380E+00 -.690E+00   -.491E-02 -.260E-01 -.983E-01
   0.452E+02 -.384E+02 0.780E+02   -.444E+02 0.432E+02 -.825E+02   0.587E-02 -.299E+01 0.302E+01   0.348E-01 0.552E-01 -.396E-01
   -.700E+02 0.199E+02 0.490E+02   0.729E+02 -.188E+02 -.501E+02   -.208E+01 -.455E+00 0.790E+00   -.116E-01 0.328E-01 0.121E-02
   -.392E+02 0.526E+02 -.726E+01   0.399E+02 -.546E+02 0.630E+01   -.756E+00 0.149E+01 0.704E+00   0.546E-01 0.161E-01 -.185E-01
   0.898E+02 0.637E+02 0.484E+02   -.929E+02 -.642E+02 -.519E+02   0.226E+01 0.779E+00 0.227E+01   -.267E-01 -.864E-02 -.146E-01
   0.454E+02 0.112E+03 0.597E+02   -.464E+02 -.115E+03 -.593E+02   0.900E+00 0.237E+01 -.283E+00   -.382E-01 0.404E-01 0.483E-01
   0.179E+03 -.202E+02 0.728E+02   -.183E+03 0.193E+02 -.743E+02   0.311E+01 0.646E+00 0.138E+01   -.271E-01 -.120E-01 0.946E-02
   0.302E+02 0.877E+02 -.388E+02   -.302E+02 -.901E+02 0.376E+02   -.592E-03 0.168E+01 0.852E+00   -.938E-01 0.488E-01 -.595E-01
   0.232E+02 0.877E+02 0.828E+00   -.272E+02 -.965E+02 0.235E+01   0.236E+01 0.543E+01 -.169E+01   0.396E-01 0.108E+00 -.292E-01
   -.250E+02 0.544E+02 0.842E+01   0.246E+02 -.545E+02 -.835E+01   0.501E+00 0.343E+00 -.104E-01   0.780E-01 -.374E-01 0.639E-01
   -.282E+02 -.204E+02 -.542E+02   0.269E+02 0.216E+02 0.551E+02   0.642E+00 -.992E+00 -.749E+00   0.121E+00 0.508E-01 -.115E-01
   0.631E+02 0.541E+02 -.569E+02   -.643E+02 -.555E+02 0.579E+02   0.757E+00 0.772E+00 -.904E+00   -.938E-01 0.265E-01 -.227E-01
   -.700E+02 0.526E+02 0.666E+01   0.714E+02 -.551E+02 -.654E+01   -.105E+01 0.181E+01 -.688E-01   -.937E-02 0.131E-01 0.357E-01
   -.102E+03 0.689E+02 -.450E+02   0.105E+03 -.683E+02 0.452E+02   -.206E+01 -.122E+00 -.150E+00   -.727E-01 -.645E-01 0.608E-01
   -.825E+02 -.234E+03 -.651E+02   0.990E+02 0.253E+03 0.742E+02   -.884E+01 -.109E+02 -.517E+01   0.349E-01 -.341E-01 -.605E-01
   -.106E+03 -.101E+03 -.407E+02   0.108E+03 0.102E+03 0.414E+02   -.161E+01 -.101E+01 -.571E+00   0.568E-01 0.843E-01 -.563E-01
   -.403E+02 0.105E+02 0.976E+02   0.409E+02 -.102E+02 -.991E+02   -.310E+00 -.198E+00 0.127E+01   -.166E-01 -.215E-01 0.685E-01
   -.116E+03 0.189E+01 0.430E+02   0.120E+03 -.237E+01 -.467E+02   -.183E+01 0.306E+00 0.231E+01   0.828E-01 -.158E-01 0.525E-01
   -.779E+02 -.422E+02 0.419E+02   0.830E+02 0.455E+02 -.440E+02   -.304E+01 -.184E+01 0.135E+01   0.216E-02 0.127E-01 0.523E-02
   0.664E+02 0.726E+02 0.887E+02   -.683E+02 -.756E+02 -.895E+02   0.139E+01 0.209E+01 0.604E+00   -.872E-01 -.147E-01 -.640E-02
   0.345E+02 0.320E+02 0.372E+02   -.384E+02 -.305E+02 -.369E+02   0.269E+01 -.104E+01 -.205E+00   0.144E-01 -.850E-02 0.352E-01
   -.200E+01 -.149E+03 0.501E+02   0.404E+01 0.153E+03 -.503E+02   -.132E+01 -.262E+01 0.306E+00   -.157E-01 0.286E-01 0.446E-01
   0.117E+02 0.614E+02 -.611E+02   -.124E+02 -.630E+02 0.621E+02   0.193E+00 0.134E+01 -.740E+00   0.639E-02 -.102E+00 0.185E+00
   0.105E+03 -.454E+02 0.375E+02   -.108E+03 0.497E+02 -.389E+02   0.180E+01 -.293E+01 0.937E+00   -.131E-01 -.143E-01 -.468E-01
   0.120E+01 -.294E+02 -.174E+03   -.160E+01 0.308E+02 0.178E+03   0.195E+00 -.720E+00 -.296E+01   -.534E-01 -.115E-01 -.983E-01
   0.861E+01 -.228E+02 -.207E+03   -.744E+01 0.221E+02 0.214E+03   -.749E+00 0.255E+00 -.419E+01   -.396E-01 -.120E-01 0.346E-01
   0.161E+03 0.596E+02 0.336E+02   -.180E+03 -.746E+02 -.439E+02   0.972E+01 0.780E+01 0.578E+01   0.197E-01 -.840E-01 0.101E+00
   -.166E+02 -.168E+00 0.699E+02   0.170E+02 0.879E+00 -.699E+02   -.644E+00 -.451E+00 -.134E+00   -.173E-01 -.568E-01 0.118E-01
   -.291E+02 -.106E+03 0.428E+02   0.300E+02 0.108E+03 -.444E+02   -.696E+00 -.116E+01 0.115E+01   -.493E-01 0.306E-01 0.915E-01
   -.151E+02 0.277E+02 0.833E+02   0.179E+02 -.313E+02 -.839E+02   -.195E+01 0.239E+01 0.584E+00   -.246E-01 0.733E-03 0.617E-01
   0.637E+02 -.679E+01 -.584E+02   -.653E+02 0.687E+01 0.615E+02   0.118E+01 -.321E+00 -.211E+01   -.207E-01 -.438E-01 -.443E-02
   -.214E+02 -.233E+02 0.839E+02   0.224E+02 0.237E+02 -.849E+02   -.878E+00 0.119E+00 0.625E+00   0.315E-01 -.702E-01 0.275E-01
   0.335E+02 0.165E+02 0.368E+02   -.325E+02 -.143E+02 -.370E+02   -.772E+00 -.162E+01 0.201E+00   -.667E-01 -.424E-01 -.659E-01
   0.235E+02 -.772E+02 -.477E+02   -.257E+02 0.780E+02 0.483E+02   0.147E+01 -.677E+00 -.421E+00   0.233E-01 0.149E-01 -.225E-01
   -.160E+02 -.548E+02 0.156E+02   0.164E+02 0.569E+02 -.154E+02   -.491E+00 -.145E+01 -.992E-01   0.528E-01 -.939E-02 -.481E-01
   0.190E+02 0.585E+02 0.259E+02   -.188E+02 -.586E+02 -.265E+02   -.651E-01 0.333E+00 0.212E+00   -.298E-01 -.377E-01 -.105E-01
   -.233E+02 -.183E+02 -.331E+02   0.222E+02 0.196E+02 0.356E+02   0.397E+00 -.750E+00 -.147E+01   0.274E-01 0.465E-01 0.153E-01
   -.184E+02 0.366E+02 -.944E+02   0.157E+02 -.404E+02 0.982E+02   0.118E+01 0.192E+01 -.247E+01   0.273E-01 0.250E-01 -.100E+00
   -.816E+01 0.894E+02 0.257E+02   0.701E+01 -.916E+02 -.258E+02   0.762E+00 0.167E+01 0.391E+00   0.489E-01 0.101E+00 0.525E-01
   0.551E+02 0.867E+02 -.494E+01   -.562E+02 -.893E+02 0.577E+01   0.107E+01 0.176E+01 -.481E+00   -.911E-01 0.759E-01 0.188E-01
   0.828E+02 -.487E+02 -.292E+02   -.839E+02 0.495E+02 0.293E+02   0.836E+00 -.770E+00 -.107E+00   0.367E-02 0.374E-01 -.775E-02
   -.309E+02 0.157E+01 0.432E+02   0.314E+02 -.209E+01 -.445E+02   -.304E+00 0.553E+00 0.867E+00   -.525E-01 0.342E-01 -.479E-01
   0.314E+02 -.513E+02 0.250E+02   -.318E+02 0.517E+02 -.255E+02   0.189E+00 -.118E+00 0.224E+00   0.538E-02 0.218E-01 0.709E-01
   -.322E+02 0.265E+01 -.356E+02   0.320E+02 -.136E+01 0.359E+02   -.201E+00 -.832E+00 -.547E+00   0.675E-01 -.385E-01 -.280E-02
   0.443E+01 -.983E+02 -.748E+01   -.438E+01 0.102E+03 0.849E+01   -.172E-01 -.229E+01 -.773E+00   -.330E-01 -.282E-01 -.809E-01
   -.820E+02 0.123E+02 -.229E+02   0.855E+02 -.127E+02 0.241E+02   -.255E+01 0.616E-01 -.110E+01   -.184E-03 0.232E-01 -.148E-01
   -.204E+02 -.607E+02 -.135E+03   0.206E+02 0.615E+02 0.137E+03   -.157E+00 -.758E+00 -.120E+01   -.966E-02 -.409E-02 -.213E-01
 -----------------------------------------------------------------------------------------------
   -.345E+00 0.932E+00 0.346E+01   0.249E-13 -.448E-12 -.739E-12   -.982E+00 0.357E+00 -.278E+01   -.101E+00 0.369E-01 -.138E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.24328     10.50075      7.34089        -0.389098     -0.404747      0.195663
      1.08401      9.35687      9.57247         0.780082      0.287053     -0.657117
      4.56982      9.26214      9.72583         0.582997     -0.363946      0.091576
      6.62454     10.19823      7.35117         0.585517     -0.076604      0.080794
     10.47986      7.08623      9.54557         0.829841      1.904420     -1.515552
      3.79900      3.69710      1.21760         0.839732      0.608080     -0.312913
      3.48269      4.70026      7.37769         0.012765     -0.518950     -0.284881
      8.65117     10.55880      9.98324        -0.859970      0.168538     -1.277944
      3.83955      3.01461      4.87759        -0.065692     -0.756393      0.113996
      6.59527      1.63203      0.09863        -0.607497     -0.334200     -0.090437
      7.17977      5.63848      7.21688        -0.063005     -0.662102     -0.405506
      9.66383      5.00941     10.48488        -1.545339     -3.290655      1.445583
      1.54874      6.53825      1.25528         0.154066      0.162471      0.111510
      1.70945      4.00410      9.56283        -0.475577      0.246328      0.079230
      5.71318      4.94400      9.58613        -0.514259     -0.613521      0.102874
      6.73567      9.70534      1.46252         0.462720     -0.670955      0.077436
      8.94850      2.49853      1.50695         0.602257      0.396429      0.097233
      4.18545     10.71584      2.09466         7.723050      7.785297      3.853301
      3.13325      1.16806     10.08191         0.306261      0.411752      0.096934
      8.40213     10.58418      4.32968         0.349888      0.065310     -0.241848
     10.56360      4.72478      2.90515         1.457555     -0.211384     -1.324332
      0.92947      5.56632      6.17134         2.156366      1.444013     -0.750255
      6.95656      5.05880      1.57237        -0.577361     -0.914914     -0.195294
     10.43287      2.36629      4.67540        -1.138454      0.387151      0.103380
      8.60585      7.15637      1.61384         0.738599      1.059422      0.137983
      3.11504      8.63693      4.15932        -0.534038     -0.325016      0.429681
      3.10986      5.41653      3.93889        -1.046831      1.391999     -0.535492
      7.18787      7.70490      9.02233        -0.223439      0.655834      0.875336
     10.32308     10.01501      1.13102         0.415939     -0.517304      1.954069
      2.69314      9.32311      1.39219        -8.356658     -7.364590     -4.453970
      4.65681      6.85450      1.34947        -0.166873      0.177108     -0.124958
      6.43765      7.98922      4.04788         0.231540      0.692570     -0.409285
      1.26814      0.31625      4.34605         0.822700     -1.248731      0.094384
      6.59251      2.00350      2.94922        -0.335672     -0.304609      0.966187
      4.96812      0.08762      5.08629         0.160051      0.405672     -0.305008
      8.25669      2.81332      9.01857         0.116783      0.586903     -0.079521
      0.30229      1.45242      9.91397        -0.681081      0.113519      0.222145
      1.32730      1.84728      7.08411        -0.046111      0.633583     -0.001583
      7.52783      2.54075      5.98492         0.161026      0.185201     -0.411381
      8.55677      5.39054      4.31685        -0.611920      0.521699      0.966652
      9.80506      4.27097      7.00019        -1.476817     -1.967604      1.202387
      1.57504      2.59370      2.22510        -0.306739     -0.512809      0.348054
      5.85190      5.21033      4.33008        -0.136610     -0.722177      0.357152
      4.85877      7.39184      6.54963        -0.182872      0.043597      0.054753
      8.70883      7.95143      6.45031         0.169913      0.038588     -0.528387
     10.78357      8.01421      3.61286        -0.130674      0.276619     -0.259499
      2.82233      6.91179      8.89869        -0.258379      0.392877     -0.214067
      9.73603     10.53029      7.08485         0.021873      1.012615      0.149908
      0.81245      8.48448      6.34256         0.988920     -0.302191      0.095189
      5.06668      2.08226      7.47765         0.060520      0.028756      0.075839
 -----------------------------------------------------------------------------------
    total drift:                               -1.427843      1.326478      0.538013


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



 mean value of Nose-termostat (S):     1.000 mean value of (T) :     0.000
 mean temperature (T/S)/(1/S)  :     0.000

     LOOP+:  VPU time   89.81: CPU time  106.52
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       96.850
                            User time (sec):       93.950
                          System time (sec):        2.900
                         Elapsed time (sec):      114.948
  
                   Maximum memory used (kb):           0.
                   Average memory used (kb):           0.
  
                          Minor page faults:       145971
                          Major page faults:          966
                 Voluntary context switches:            0






Page last modified: 2005-01-28 11:51
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