コバルト

H He
LiBe B C N O F Ne
NaMg AlSiP S ClAr
K CaScTiV CrMnFeCoNiCuZnGaGeAsSeBrKr
RbSrY ZrNbMoTcRuRhPdAgCdInSnSbTeI Xe
CsBaLaHfTaW ReOsIrPtAuHgTlPbBiPoAtRn
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: 2009/06/03 17:12 by kimi
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