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  ============================================================
  |  PSEUDOPOTENTIAL REPORT FOR ATOMIC SPECIES:  2           |
  |        pseudo potential version   7   3   2              |
  ------------------------------------------------------------
  |  germanium(14elec)    Perdew Wang 1991    EXCHANGE-CORR  |
  |  Z(nuclear) =  32.    Z(valence)( 2) =  14.              |
  |  Non linear core correction included: yes                |
  |  Core radius non lin core corr.(RPCOR) =   1.00000   a.u.|
  |  ATOMIC ENERGY = -209.462979690 Ry                       |
  |  Self consistent all electron atomic config:             |
  |  INDEX    ORBITAL      OCCUPATION      ENERGY(Ry)        |
  |    1        320          10.00      -2.160326232         |
  |    2        400           2.00      -0.867607111         |
  |    3        410           2.00      -0.289638983         |
  |  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) =      6         |
  |  Number of radial gridpts per wave (KKBETA) =    621     |
  |  Pseudiz. radius for the local pspot (RCLOC) =  2.00 a.u.|
  |  Partial wave set for generating the pseudopot:          |
  |    IBETA   L        EPSILON(Ry)   RCUT(a.u.)             |
  |      1     0      -2.160326168     2.20                  |
  |      2     0      -0.289624767     2.20                  |
  |      3     1      -0.867584216     1.80                  |
  |      4     1       1.000000000     1.80                  |
  |      5     2      -2.160326168     2.20                  |
  |      6     2      -1.000000000     2.20                  |
  ============================================================

NCORE: 2 8.138208702541462 PSP: Valence-Z 14.0000 PSP: Core-alpha 92.4090

psp/germanium.txt · 最終更新: 2009/06/01 09:29 by kimi
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