psp:carbon
炭素
| H | He | ||||||||||||||||
| Li | Be | B | C | N | O | F | Ne | ||||||||||
| Na | Mg | Al | Si | P | S | Cl | Ar | ||||||||||
| K | Ca | Sc | Ti | V | Cr | Mn | Fe | Co | Ni | Cu | Zn | Ga | Ge | As | Se | Br | Kr |
| Rb | Sr | Y | Zr | Nb | Mo | Tc | Ru | Rh | Pd | Ag | Cd | In | Sn | Sb | Te | I | Xe |
| Cs | Ba | La | Hf | Ta | W | Re | Os | Ir | Pt | Au | Hg | Tl | Pb | Bi | Po | At | Rn |
| ファイル名 | /usr/share/dacapo/psp/C_us_gga.pseudo |
|---|---|
| 原子番号（総電子数） | 6 |
| 電子配置 | (1s)2(2s)2(2p)2 |
| 価電子数 | 4 |
| 価電子配置 | (2s)2(2p)2 |
| エネルギー | -146.14717887839998 [eV] |
/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
psp/carbon.txt · 最終更新: 2022/08/23 13:34 by 127.0.0.1