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