outcar

已经编译好的levoo程序

   IXMAX=  5   IYMAX=  5   IZMAX=  5
   IXMIN= -5   IYMIN= -5   IZMIN= -6

 NGX is ok and might be reduce to  22
 NGY is ok and might be reduce to  22
 NGZ is ok and might be reduce to  24

 WAVECAR: Reading wavefunctions
 For storing wavefunctions    0.47 MBYTES are necessary
 For predicting wavefunctions    0.55 MBYTES are necessary
Broyden mixing: mesh for mixing (old mesh)
   NGX = 11   NGY = 11   NGZ = 11
  (NGX  = 36   NGY  = 36   NGZ  = 36)
 gives a total of   1331 points
 charge density for first step will be calculated from the start-wavefunctions


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


 Maximum index for augmentation-charges         38823 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.670
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  VPU time    0.01: CPU time    0.01


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


    POTLOK:  VPU time    0.41: CPU time    0.41
    SETDIJ:  VPU time    0.08: CPU time    0.09
    EDDIAG:  VPU time    0.31: CPU time    0.32
  RMM-DIIS:  VPU time    0.71: CPU time    0.71
    ORTHCH:  VPU time    0.00: CPU time    0.00
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    0.30: CPU time    0.30
    MIXING:  VPU time    0.01: CPU time    0.01
    ------------------------------------------
      LOOP:  VPU time    1.83: CPU time    1.83
 eigenvalue-minimisations  :    34
 total energy-change (2. order) :-0.1207189E+02  (-0.1309310E-07)
 total number of electrons:              7.9999913
 number of augment-electrons   :         0.54055

 Broyden mixing:
  rms(total) = 0.74675E-04    rms(broyden)= 0.54961E-04
  rms(prec ) = 0.19830E-03
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 Energy of electron-ion system
  alpha Z + extp PSCENC =   0.936353050427E+01
  Ewald energy   TEWEN  =  -0.359219959177E+03
  -1/2 hartree   DENC   =  -0.139529660883E+03
  -V(xc)+E(xc)   XCENC  =   0.146404067042E+02
  PAW double counting   =   0.000000000000E+00  0.000000000000E+00
  Entropy T*S    EENTRO =  -0.267025361061E-12
  eigenvalues    EBANDS =  -0.790190459943E+01
  atomic energy  EATOM  =   0.470575701654E+03
  ---------------------------------------------------
  free energy    TOTEN  =  -0.120718857969E+02

 energy without entropy=  -0.120718857969E+02  energy(sigma->0) = -0.120718857969E+02


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




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


    POTLOK:  VPU time    0.30: CPU time    0.30
    SETDIJ:  VPU time    0.09: CPU time    0.09
    EDDIAG:  VPU time    0.31: CPU time    0.31
  RMM-DIIS:  VPU time    0.61: CPU time    0.61
    ORTHCH:  VPU time    0.00: CPU time    0.00
    DOS   :  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    1.31: CPU time    1.31
 eigenvalue-minimisations  :    22
 total energy-change (2. order) : 0.3117928E-08  (-0.2077814E-08)
 total number of electrons:              7.9999913
 number of augment-electrons   :         0.54055

 Energy of electron-ion system
  alpha Z + extp PSCENC =   0.936353050427E+01
  Ewald energy   TEWEN  =  -0.359219959177E+03
  -1/2 hartree   DENC   =  -0.139526990325E+03
  -V(xc)+E(xc)   XCENC  =   0.146402229110E+02
  PAW double counting   =   0.000000000000E+00  0.000000000000E+00
  Entropy T*S    EENTRO =  -0.262197236194E-12
  eigenvalues    EBANDS =  -0.790439136056E+01
  atomic energy  EATOM  =   0.470575701654E+03
  ---------------------------------------------------
  free energy    TOTEN  =  -0.120718857938E+02

 energy without entropy=  -0.120718857938E+02  energy(sigma->0) = -0.120718857938E+02


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


 E-fermi :   5.4677     XC(G=0): -10.9265     alpha+bet :-14.7850
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1        -12.7706         2.00000
      2          4.4935         2.00000
      3          4.4935         2.00000
      4          4.4935         2.00000
      5          9.3658         0.00000
      6         20.3830         0.00000
      7         20.3830         0.00000
      8         20.3830         0.00000

 k-point   2 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1        -12.1510         2.00000
      2          1.8321         2.00000
      3          4.1503         2.00000
      4          4.1503         2.00000
      5         11.6991         0.00000
      6         17.1509         0.00000
      7         21.2273         0.00000
      8         24.8751         0.00000

 k-point   3 :       0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1        -11.9827         2.00000
      2          1.8620         2.00000
      3          3.7516         2.00000
      4          3.7516         2.00000
      5         12.6759         0.00000
      6         15.7307         0.00000
      7         20.0372         0.00000
      8         22.0536         0.00000

 k-point   4 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1        -11.4143         2.00000
      2         -0.1523         2.00000
      3          3.8354         2.00000
      4          3.8354         2.00000
      5         12.4876         0.00000
      6         17.1879         0.00000
      7         20.8635         0.00000
      8         20.8635         0.00000

 k-point   5 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1        -11.4958         2.00000
      2          0.9827         2.00000
      3          2.4853         2.00000
      4          3.8359         2.00000
      5         14.0775         0.00000
      6         16.3701         0.00000
      7         18.5566         0.00000
      8         22.0873         0.00000

 k-point   6 :       0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1        -11.2975         2.00000
      2          0.6600         2.00000
      3          2.5685         2.00000
      4          3.4683         2.00000
      5         14.2761         0.00000
      6         16.1495         0.00000
      7         17.8404         0.00000
      8         22.2236         0.00000

 k-point   7 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1        -11.1587         2.00000
      2          0.3937         2.00000
      3          3.1366         2.00000
      4          3.1366         2.00000
      5         13.6766         0.00000
      6         14.5171         0.00000
      7         17.6927         0.00000
      8         23.5651         0.00000

 k-point   8 :       0.2500    0.5000    0.7500
  band No.  band energies     occupation 
      1        -11.0991         2.00000
      2          1.5249         2.00000
      3          1.5249         2.00000
      4          2.7128         2.00000
      5         16.2293         0.00000
      6         16.2293         0.00000
      7         16.6957         0.00000
      8         20.1112         0.00000


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


 soft charge-density along one line
         0         1         2         3         4         5         6         7         8         9
x     7.4594   -3.2175    0.5559    0.0173   -0.0518    0.0151   -0.0024    0.0002    0.0000    0.0000
x     0.0000    0.0000    0.0000
y     7.4594   -3.2462    0.5410    0.0248   -0.0545    0.0157   -0.0024    0.0002    0.0000    0.0000
y     0.0000    0.0000    0.0000
z     7.4594   -3.0832    0.6927   -0.0505   -0.0273    0.0098   -0.0017    0.0001    0.0000    0.0000
z     0.0000    0.0000    0.0000
 total charge-density along one line
         0         1         2         3         4         5         6         7         8         9
x     8.0000   -3.8951    0.9477   -0.1179   -0.0804    0.0862   -0.0567    0.0277   -0.0108    0.0037
x    -0.0012    0.0004   -0.0001    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     8.0000   -3.8951    0.9477   -0.1179   -0.0804    0.0862   -0.0567    0.0277   -0.0108    0.0037
y    -0.0012    0.0004   -0.0001    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     8.0000   -3.8951    0.9477   -0.1179   -0.0804    0.0862   -0.0567    0.0277   -0.0108    0.0037
z    -0.0012    0.0004   -0.0001    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000

 pseudopotential strength for 1. ion:
  4.923  10.967   0.000   0.000   0.000   0.000   0.000   0.000
 10.967  45.847   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   8.916   0.000   0.000  30.038   0.000   0.000
  0.000   0.000   0.000   8.916   0.000   0.000  30.038   0.000
  0.000   0.000   0.000   0.000   8.916   0.000   0.000  30.038
  0.000   0.000  30.038   0.000   0.000 140.047   0.000   0.000
  0.000   0.000   0.000  30.038   0.000   0.000 140.047   0.000
  0.000   0.000   0.000   0.000  30.038   0.000   0.000 140.047
 total augmentation occupancies for 1. ion:
  1.082   0.058   0.000   0.000   0.000   0.000   0.000   0.000
  0.058   0.005   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.069  -0.008   0.009   0.005  -0.001   0.001
  0.000   0.000  -0.008   0.092  -0.001  -0.001   0.005  -0.001
  0.000   0.000   0.009  -0.001   0.072   0.001  -0.001   0.005
  0.000   0.000   0.005  -0.001   0.001   0.001   0.000   0.000
  0.000   0.000  -0.001   0.005  -0.001   0.000   0.000   0.000
  0.000   0.000   0.001  -0.001   0.005   0.000   0.000   0.000


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


    CHARGE:  VPU time    0.30: CPU time    0.30
    FORLOC:  VPU time    0.02: CPU time    0.02
    FORNL :  VPU time    0.58: CPU time    0.58
    FORCOR:  VPU time    0.28: CPU time    0.28
    FORHAR:  VPU time    0.07: CPU time    0.07
    MIXING:  VPU time    0.01: CPU time    0.01


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



  FREE-ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.363531
  Ewald energy   TEWEN  =      -359.219959
  -1/2 Hartree   DENC   =      -139.526990
  -V(xc)+E(xc)   XCENC  =        14.640223
  PAW double counting   =         0.000000        0.000000
  entropy T*S    EENTRO =         0.000000
  eigenvalues    EBANDS =        -7.904391
  atomic energy  EATOM  =       470.575702
  ---------------------------------------------------
  free  energy   TOTEN  =       -12.071886 eV

  energy  without entropy=      -12.071886  energy(sigma->0) =      -12.071886


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      494.99
  volume of cell :       18.52
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.100000000  2.100000000    -0.238095238  0.238095238  0.238095238
     2.100000000  0.000000000  2.100000000     0.238095238 -0.238095238  0.238095238
     2.100000000  2.100000000  0.000000000     0.238095238  0.238095238 -0.238095238

  length of vectors
     2.969848481  2.969848481  2.969848481     0.412393049  0.412393049  0.412393049


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.539E-15 0.162E-15 0.970E-15   -.736E-15 -.106E-14 -.118E-14   0.719E-24 -.961E-23 -.843E-23   -.116E-16 -.101E-15 0.746E-16
   0.120E-12 0.935E-13 0.935E-13   0.101E-14 0.764E-15 0.552E-15   -.711E-23 0.468E-22 0.375E-22   -.446E-14 0.551E-15 0.634E-14
 -----------------------------------------------------------------------------------------------
   0.119E-12 0.936E-13 0.944E-13   0.275E-15 -.291E-15 -.629E-15   -.639E-23 0.371E-22 0.291E-22   -.447E-14 0.450E-15 0.641E-14


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      2.10000      2.10000      2.10000         0.000000      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.000
 mean temperature <T/S>/<1/S>  :     0.000

 writing wavefunctions
     LOOP+:  VPU time    4.81: CPU time    4.83

volume of typ            1:    22.6 %

volume of typ            2:    22.6 %



 number of depletion-electrons          0.54058



 total charge     

# of ion     s       p       d       tot
----------------------------------------
  1        0.064   0.090   0.054   0.209
  2        1.646   4.062   0.005   5.713
------------------------------------------------
tot         1.71    4.15    0.06    5.92

  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        6.415
                            User time (sec):        6.177
                          System time (sec):        0.238
                         Elapsed time (sec):        6.443
  
                   Maximum memory used (kb):           0.
                   Average memory used (kb):           0.
  
                          Minor page faults:        24612
                          Major page faults:          526
                 Voluntary context switches:            0