====== 酸素 ======
|[[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/co_gef_e13_gga.pseudo''|
^原子番号（総電子数）| 8|
^電子配置|(1s)2(2s)2(2p)4|
^価電子数| 6|
^価電子配置|(2s)2(2p)4|
^エネルギー|-430.22642959839999 [eV]|
/usr/share/dacapo/psp/co_gef_e13_gga.pseudo
============================================================
| PSEUDOPOTENTIAL REPORT FOR ATOMIC SPECIES: 2 |
| pseudo potential version 7 0 0 |
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| oxygen Perdew Wang 1991 EXCHANGE-CORR |
| Z(nuclear) = 8. Z(valence)( 2) = 6. |
| Non linear core correction included: no |
| Core radius non lin core corr.(RPCOR) = 0.00000 a.u.|
| ATOMIC ENERGY = -31.634296294 Ry |
| Self consistent all electron atomic config: |
| INDEX ORBITAL OCCUPATION ENERGY(Ry) |
| 1 200 2.00 -1.760964278 |
| 2 210 4.00 -0.670166655 |
| Radii for conservation of augmentation charge moments: |
| RINNER(a.u.) = 0.7000 0.7000 0.7000
| (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) = 519 |
| Pseudiz. radius for the local pspot (RCLOC) = 1.00 a.u.|
| Partial wave set for generating the pseudopot: |
| IBETA L EPSILON(Ry) RCUT(a.u.) |
| 1 0 -1.760964691 1.30 |
| 2 0 -0.670170483 1.30 |
| 3 1 -1.760964691 1.30 |
| 4 1 -0.670170483 1.30 |
============================================================
Number of different projectors : 16
Number of projectors : 16
PSP: Valence-Z 6.0000
PSP: Core-alpha 16.2053