酸素

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/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              |
  ------------------------------------------------------------
  |  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

psp/oxygen.txt · 最終更新: 2009/06/03 17:11 by kimi
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