psp:cobalt
コバルト
| 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/ch_e9g4.pseudo |
|---|---|
| 原子番号（総電子数） | 27 |
| 電子配置 | (1s)2(2s)2(2p)6(3s)2(3p)6(3d)7(4s)2 |
| 価電子数 | 9 |
| 価電子配置 | (3d)7(4s)2 |
| エネルギー | -1083.7545425359999 [eV] |
============================================================ | PSEUDOPOTENTIAL REPORT FOR ATOMIC SPECIES: 1 | | pseudo potential version 7 0 0 | ------------------------------------------------------------ | Co (TM2 s-loc) Perdew Wang 1991 EXCHANGE-CORR | | Z(nuclear) = 27. Z(valence)( 1) = 9. | | Non linear core correction included: yes | | Core radius non lin core corr.(RPCOR) = 0.90000 a.u.| | ATOMIC ENERGY = -79.687834010 Ry | | Self consistent all electron atomic config: | | INDEX ORBITAL OCCUPATION ENERGY(Ry) | | 1 320 7.00 -0.608687626 | | 2 400 2.00 -0.406360693 | | 3 410 0.00 -0.097801056 | | Radii for conservation of augmentation charge moments: | | RINNER(a.u.) = 1.0000 1.0000 1.0000 1.0000 1.0000 | | (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) = 3 | | Number of radial gridpts per wave (KKBETA) = 683 | | Pseudiz. radius for the local pspot (RCLOC) = 1.77 a.u.| | Partial wave set for generating the pseudopot: | | IBETA L EPSILON(Ry) RCUT(a.u.) | | 1 1 -0.567100000 2.23 | | 2 2 -0.200000000 1.50 | | 3 2 -0.608686031 1.50 | ============================================================ NCORE: 1 9.904623840374983 Number of different projectors : 13 Number of projectors : 104 PSP: Valence-Z 9.0000 PSP: Core-alpha 225.8191
psp/cobalt.txt · 最終更新: 2022/08/23 13:34 by 127.0.0.1