水素

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/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

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