差分
この文書の現在のバージョンと選択したバージョンの差分を表示します。
| seminar:一酸化炭素 2009/06/03 17:00 | — 現在 | ||
|---|---|---|---|
| ライン 1: | ライン 1: | ||
| - | ====== 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 | ||
| - | |||
| - | ===== 分子のエネルギー ===== | ||
| - | <code text> | ||
| - | $ 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 | ||
| - | </code> | ||
| - | |||
| - | - 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。 | ||
| - | - 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 | ||
