[[
seminar:一酸化炭素
]]
Solid State Laboratory Web Seminar
文書の表示
以前のリビジョン
最近の変更
索引
ログイン
この文書は読取専用です。文書のソースを閲覧することは可能ですが、変更はできません。もし変更したい場合は管理者に連絡してください。
====== 一酸化炭素の計算 ====== /usr/share/dacapo/psp/C_us_gga.pseudo ============================================================ | PSEUDOPOTENTIAL REPORT FOR ATOMIC SPECIES: 1 | | pseudo potential version 7 0 0 | ------------------------------------------------------------ | C (US d-loc) Perdew Wang 1991 EXCHANGE-CORR | | Z(nuclear) = 6. Z(valence)( 1) = 4. | | Non linear core correction included: no | | Core radius non lin core corr.(RPCOR) = 0.00000 a.u.| | ATOMIC ENERGY = -10.746116094 Ry | | Self consistent all electron atomic config: | | INDEX ORBITAL OCCUPATION ENERGY(Ry) | | 1 200 2.00 -1.013156182 | | 2 210 2.00 -0.392915849 | | Radii for conservation of augmentation charge moments: | | RINNER(a.u.) = 0.6000 0.6000 0.6000 | (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) = 569 | | Pseudiz. radius for the local pspot (RCLOC) = 1.54 a.u.| | Partial wave set for generating the pseudopot: | | IBETA L EPSILON(Ry) RCUT(a.u.) | | 1 0 -1.013156180 1.50 | | 2 0 -0.392917947 1.50 | | 3 1 -1.013156180 1.54 | | 4 1 -0.392917947 1.54 | ============================================================ PSP: Valence-Z 4.0000 PSP: Core-alpha 26.7193 /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>
seminar/一酸化炭素.1243924418.txt.gz · 最終更新: 2009/06/02 15:33 by kimi
文書の表示
以前のリビジョン
文書の先頭へ
