/usr/share/dacapo/psp/sn_us_f.pseudo

  ============================================================
  |  PSEUDOPOTENTIAL REPORT FOR ATOMIC SPECIES:  3           |
  |        pseudo potential version   7   0   0              |
  ------------------------------------------------------------
  |  Au (US f-loc)        Perdew Wang 1991    EXCHANGE-CORR  |
  |  Z(nuclear) =  50.    Z(valence)( 3) =  14.              |
  |  Non linear core correction included: yes                |
  |  Core radius non lin core corr.(RPCOR) =   1.20000   a.u.|
  |  ATOMIC ENERGY = -162.548324781 Ry                       |
  |  Self consistent all electron atomic config:             |
  |  INDEX    ORBITAL      OCCUPATION      ENERGY(Ry)        |
  |    1        420          10.00      -1.901809566         |
  |    2        500           2.00      -0.780783535         |
  |    3        510           2.00      -0.274920131         |
  |  Radii for conservation of augmentation charge moments:  |
  |  RINNER(a.u.) =   1.1000  1.1000  1.1000  1.1000  1.1000                    |
  |  (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) =    721     |
  |  Pseudiz. radius for the local pspot (RCLOC) =  2.40 a.u.|
  |  Partial wave set for generating the pseudopot:          |
  |    IBETA   L        EPSILON(Ry)   RCUT(a.u.)             |
  |      1     0      -0.780781354     2.00                  |
  |      2     0      -0.274919798     2.00                  |
  |      3     1      -0.780781354     2.20                  |
  |      4     1      -0.274919798     2.20                  |
  |      5     2      -1.901809545     1.70                  |
  |      6     2       0.000000000     1.70                  |
  ============================================================

NCORE: 3 11.56554265660793 Number of different projectors : 38 Number of projectors : 1044 PSP: Valence-Z 14.0000 PSP: Core-alpha 189.0061

psp/tin.txt · 最終更新: 2009/06/01 09:33 by kimi
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