Campos cvs path : dacapo/psp/Sb/PW91/sb_us_gga.pseudo

Atomic Number : 51
Atomic Name ...: Antimony

Experimental Crystal Structure :{'LatticeConstant': 4.5099999999999998, 'Symmetry': 'Rhombohedral', 'Alpha': 57.600000000000001}

Exchange-Correlation Functional : PW91


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Pseudopotential in binary format can be found here .


General information for pseudo-potential

    |        pseudo potential version   7   3   2              |
    |  antimony             Perdew Wang 1991    EXCHANGE-CORR  |
    |  Z(nuclear) =  51.    Z(valence)( 1) =  15.              |
    |  Non linear core correction included: yes                |
    |  Core radius non lin core corr.(RPCOR) =   1.00000   a.u.|
    |  ATOMIC ENERGY = -195.403946010 Ry                       |
    |  Self consistent all electron atomic config:             |
    |  INDEX    ORBITAL      OCCUPATION      ENERGY(Ry)        |
    |    1        420          10.00      -2.465516166         |
    |    2        500           2.00      -0.948446679         |
    |    3        510           3.00      -0.358460664         |
    |  Radii for conservation of augmentation charge moments:  |
    |  RINNER(a.u.) =   1.7000  1.7000  1.7000  1.7000  1.7000                    |
    |  (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) =    725     |
    |  Pseudiz. radius for the local pspot (RCLOC) =  2.80 a.u.|
    |  Partial wave set for generating the pseudopot:          |
    |    IBETA   L        EPSILON(Ry)   RCUT(a.u.)             |
    |      1     0      -0.948445996     2.20                  |
    |      2     0      -0.358388723     2.20                  |
    |      3     1      -0.948445996     2.60                  |
    |      4     1       1.000000000     2.60                  |
    |      5     2      -2.465516216     2.60                  |
    |      6     2      -0.358388723     2.60                  |


Convergence

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

Precision Convergence (eV)Cutoff energy (rydberg)
low 0.1000 22
high 0.0100 40

sb_us_gga.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)
Cubic 3.0973 -2662.7476 0.0000 DOS Cubic 58.2012 (3.0944 A) 13.2772 14.7301


  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)
Cubic 3.0972 -2662.8050 0.0000 DOS Cubic 58.1884 (3.0980 A) 13.0340 15.4359


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



Additional information