一酸化炭素の計算

/usr/share/dacapo/psp/C_us_gga.pseudo

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  |  PSEUDOPOTENTIAL REPORT FOR ATOMIC SPECIES:  1           |
  |        pseudo potential version   7   0   0              |
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  |  C  (US d-loc)        Perdew Wang 1991    EXCHANGE-CORR  |
  |  Z(nuclear) =   6.    Z(valence)( 1) =   4.              |
  |  Non linear core correction included:  no                |
  |  Core radius non lin core corr.(RPCOR) =   0.00000   a.u.|
  |  ATOMIC ENERGY =  -10.746116094 Ry                       |
  |  Self consistent all electron atomic config:             |
  |  INDEX    ORBITAL      OCCUPATION      ENERGY(Ry)        |
  |    1        200           2.00      -1.013156182         |
  |    2        210           2.00      -0.392915849         |
  |  Radii for conservation of augmentation charge moments:  |
  |  RINNER(a.u.) =   0.6000  0.6000  0.6000
  |  (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) =    569     |
  |  Pseudiz. radius for the local pspot (RCLOC) =  1.54 a.u.|
  |  Partial wave set for generating the pseudopot:          |
  |    IBETA   L        EPSILON(Ry)   RCUT(a.u.)             |
  |      1     0      -1.013156180     1.50                  |
  |      2     0      -0.392917947     1.50                  |
  |      3     1      -1.013156180     1.54                  |
  |      4     1      -0.392917947     1.54                  |
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PSP: Valence-Z 4.0000 PSP: Core-alpha 26.7193

炭素原子のエネルギー -10.746116094 Ry (1Ry = |