一酸化炭素の計算

/usr/share/dacapo/psp/co_gef_e13_gga.pseudo

  ============================================================
  |  PSEUDOPOTENTIAL REPORT FOR ATOMIC SPECIES:  2           |
  |        pseudo potential version   7   0   0              |
  ------------------------------------------------------------
  |  oxygen               Perdew Wang 1991    EXCHANGE-CORR  |
  |  Z(nuclear) =   8.    Z(valence)( 2) =   6.              |
  |  Non linear core correction included:  no                |
  |  Core radius non lin core corr.(RPCOR) =   0.00000   a.u.|
  |  ATOMIC ENERGY =  -31.634296294 Ry                       |
  |  Self consistent all electron atomic config:             |
  |  INDEX    ORBITAL      OCCUPATION      ENERGY(Ry)        |
  |    1        200           2.00      -1.760964278         |
  |    2        210           4.00      -0.670166655         |
  |  Radii for conservation of augmentation charge moments:  |
  |  RINNER(a.u.) =   0.7000  0.7000  0.7000
  |  (see Phys Rev B 47 10142 (1993), Eq.28)                 |
  |  NEW GENERATION SCHEME:                                  |
  |  Partial wave set used to generate projectors:           |
  |  Number of radial partial waves (NBETA) =      4         |
  |  Number of radial gridpts per wave (KKBETA) =    519     |
  |  Pseudiz. radius for the local pspot (RCLOC) =  1.00 a.u.|
  |  Partial wave set for generating the pseudopot:          |
  |    IBETA   L        EPSILON(Ry)   RCUT(a.u.)             |
  |      1     0      -1.760964691     1.30                  |
  |      2     0      -0.670170483     1.30                  |
  |      3     1      -1.760964691     1.30                  |
  |      4     1      -0.670170483     1.30                  |
  ============================================================

Number of different projectors : 16 Number of projectors : 16 PSP: Valence-Z 6.0000 PSP: Core-alpha 16.2053

炭素原子のエネルギー -10.746116094 Ry (1[Ry](リュドベリー) = xxx [eV]) 酸素のATOMIC ENERGY = -31.634296294 Ry

$ grep TOT: co.data
 TOT:  CPU time                  Total energy
 TOT:                   LDA            GGA            LDA
 TOT:             PerdewZunger   PerdewWang91      VosWilNus
 TOT:  CPU time   non-selfcons       selfcons   non-selfcons
 TOT:   seconds          eV             eV             eV
 TOT:       8.8      -588.7320      -591.9119      -588.7573
 TOT:       9.8      -588.2469      -591.4679      -588.3085
 TOT:      10.3      -587.8200      -591.1384      -587.8709
 TOT:      10.8      -587.7559      -591.1019      -587.7985
 TOT:      11.4      -587.7044      -591.1017      -587.7405
 TOT:      11.9      -587.7184      -591.1058      -587.7516
 TOT:      12.4      -587.7194      -591.1045      -587.7524
 TOT:      13.2      -587.7166      -591.1047      -587.7497
 TOT:      14.1      -587.7172      -591.1048      -587.7503
 TOT:      15.0      -587.7173      -591.1048      -587.7504
 TOT:      15.9      -587.7171      -591.1048      -587.7502
 TOT:      16.8      -587.7173      -591.1048      -587.7504
 TOT:      17.6      -587.7173      -591.1048      -587.7504
 TOT:      stopping    0.000000
$ 
                                        ↑これ

1. 結合エネルギー＝（分子のエネルギー）ー（原子のエネルギーの和）をエレクトロンボルト単位で求める。
2. C-O間距離を0.8Aから1.8Aまで変化させながらエネルギーを計算して、横軸C-O間距離、縦軸結合エネルギーのグラフを描く