Campos cvs path : dacapo/psp/Si/PW91/csi_e8ag4_7.3.4.pseudo

Atomic Number : 14
Atomic Name ...: Silicon

Experimental Crystal Structure :{'LatticeConstant': 5.4299999999999997, 'Symmetry': 'Diamond'}

Exchange-Correlation Functional : PW91


Download

Pseudopotential in binary format can be found here .


General information for pseudo-potential

    |        pseudo potential version   7   3   4              |
    |  silicon              Perdew Wang 1991    EXCHANGE-CORR  |
    |  Z(nuclear) =  14.    Z(valence)( 1) =   4.              |
    |  Non linear core correction included: yes                |
    |  Core radius non lin core corr.(RPCOR) =   1.45000   a.u.|
    |  ATOMIC ENERGY =   -9.229040069 Ry                       |
    |  Self consistent all electron atomic config:             |
    |  INDEX    ORBITAL      OCCUPATION      ENERGY(Ry)        |
    |    1        300           2.00      -0.798010499         |
    |    2        310           2.00      -0.302545367         |
    |  Radii for conservation of augmentation charge moments:  |
    |  RINNER(a.u.) =   0.9000  0.9000  0.9000  0.9000  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) =      6         |
    |  Number of radial gridpts per wave (KKBETA) =    627     |
    |  Pseudiz. radius for the local pspot (RCLOC) =  1.70 a.u.|
    |  Partial wave set for generating the pseudopot:          |
    |    IBETA   L        EPSILON(Ry)   RCUT(a.u.)             |
    |      1     0      -0.798006152     1.70                  |
    |      2     0      -0.300000000     1.70                  |
    |      3     1      -0.302546885     1.70                  |
    |      4     1       0.000000000     1.70                  |
    |      5     2      -0.200000000     1.90                  |
    |      6     2       0.200000000     1.90                  |


Convergence

All calculations using dacapo version : $Name: dacapo-2-7 $ ($Date: 2002/04/29

Precision Convergence (eV)Cutoff energy (rydberg)
low 0.1000 10
high 0.0100 19

csi_e8ag4_7.3.4.pseudo_convergence.gif

  1. Energy Plot


Bulk crystals

All calculations non spin-polarized.


Calculations using precision: low

Crystal a0 (A)e0 (eV/atom)Magn. Moment(Bohr Magneton)Density Of States PlotB (Mbar)C44 (Mbar)C12 (Mbar)
Diamond 5.4796 -130.7998 0.0000 DOS Diamond 0.0000 (0.0000 A) 0.0000 0.0000


  1. Energy vs. volume
  2. Magnetic Moment vs. volume


Calculations using precision: high

Crystal a0 (A)e0 (eV/atom)Magn. Moment(Bohr Magneton)Density Of States PlotB (Mbar)C44 (Mbar)C12 (Mbar)
Diamond 5.4663 -130.9742 0.0000 DOS Diamond 0.0000 (0.0000 A) 0.0000 0.0000


  1. Energy vs. volume
  2. Magnetic Moment vs. volume



Additional information