====== コバルト ======
|[[psp:hydrogen|H]] | ||||||||||||||||He|
|Li|Be| ||||||||||B |[[:psp:carbon|C]] |N |[[:psp:oxygen|O]] |F |//Ne//|
|Na|Mg| ||||||||||Al|Si|P |S |Cl|//Ar//|
|K |Ca|Sc|Ti|V |Cr|Mn|Fe|**[[:psp:cobalt|Co]]**|Ni|Cu|Zn|Ga|[[:psp:germanium|Ge]]|As|//Se//|//Br//|Kr|
|//Rb//|Sr|Y |Zr|Nb|Mo|//Tc//|Ru|Rh|Pd|Ag|Cd|//In//|[[:psp:tin|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