psp:hydrogen
水素
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/ch_e9g4.pseudo |
---|---|
原子番号(総電子数) | 1 |
電子配置 | (1s)1 |
価電子数 | 1 |
価電子配置 | (1s)1 |
エネルギー | -12.515696072000001 [eV] |
PSP: pseudo-potential file for specie 1 :
/usr/share/dacapo/psp/ch_e9g4.pseudo ============================================================ | PSEUDOPOTENTIAL REPORT FOR ATOMIC SPECIES: 1 | | pseudo potential version 7 0 0 | ------------------------------------------------------------ | hydrogen Perdew Wang 1991 EXCHANGE-CORR | | Z(nuclear) = 1. Z(valence)( 1) = 1. | | Non linear core correction included: no | | Core radius non lin core corr.(RPCOR) = 0.00000 a.u.| | ATOMIC ENERGY = -0.920271770 Ry | | Self consistent all electron atomic config: | | INDEX ORBITAL OCCUPATION ENERGY(Ry) | | 1 100 1.00 -0.481067649 | | Radii for conservation of augmentation charge moments: | | RINNER(a.u.) = 0.9000 | (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) = 2 | | Number of radial gridpts per wave (KKBETA) = 403 | | Pseudiz. radius for the local pspot (RCLOC) = 0.87 a.u.| | Partial wave set for generating the pseudopot: | | IBETA L EPSILON(Ry) RCUT(a.u.) | | 1 0 -0.481063112 0.90 | | 2 0 0.900000000 0.90 | ============================================================ PSP: Valence-Z 1.0000 PSP: Core-alpha 0.7722
psp/hydrogen.txt · 最終更新: 2022/08/23 13:34 by 127.0.0.1