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| seminar:一酸化炭素 2009/06/02 15:25 | — 現在 | ||
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| ライン 1: | ライン 1: | ||
| - | ====== 一酸化炭素の計算 ====== | ||
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| - | /usr/share/dacapo/psp/C_us_gga.pseudo | ||
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| - | ============================================================ | ||
| - | | 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 | ||
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| - | 炭素原子のエネルギー -10.746116094 Ry (1Ry = | | ||
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