Campos cvs path : dacapo/psp/As/PW91/as_pw91_us_15elec.pseudo

Atomic Number : 33
Atomic Name ...: Arsenic

Experimental Crystal Structure :{'LatticeConstant': 4.1299999999999999, 'Symmetry': 'Rhombohedral', 'Alpha': 54.100000000000001}

Exchange-Correlation Functional : PW91


Download

Pseudopotential in binary format can be found here .


General information for pseudo-potential

    |        pseudo potential version   7   3   2              |
    |  gallium  (14elec)    Perdew Wang 1991    EXCHANGE-CORR  |
    |  Z(nuclear) =  33.    Z(valence)( 1) =  15.              |
    |  Non linear core correction included: yes                |
    |  Core radius non lin core corr.(RPCOR) =   1.00000   a.u.|
    |  ATOMIC ENERGY = -244.012199787 Ry                       |
    |  Self consistent all electron atomic config:             |
    |  INDEX    ORBITAL      OCCUPATION      ENERGY(Ry)        |
    |    1        320          10.00      -2.993870659         |
    |    2        400           2.00      -1.070698023         |
    |    3        410           3.00      -0.385352482         |
    |  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) =    623     |
    |  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      -2.993870828     2.20                  |
    |      2     0      -0.385332238     2.20                  |
    |      3     1      -1.070648698     1.80                  |
    |      4     1       1.000000000     1.80                  |
    |      5     2      -2.993870828     2.20                  |
    |      6     2      -1.000000000     2.20                  |


Convergence

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

Precision Convergence (eV)Cutoff energy (rydberg)
low 0.1000 26
high 0.0100 45

as_pw91_us_15elec.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 2.7369 -3324.5017 0.0000 DOS Cubic 84.3559 (2.7175 A) 26.0975 23.1615
BCC 3.3672 -3324.1319 0.0000 DOS BCC 84.4121 (3.3382 A) 9.1499 70.8156


  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 2.7374 -3324.5514 0.0000 DOS Cubic 81.6862 (2.7357 A) 25.7169 23.1745
BCC 9.3964 -3320.3353 0.0000 DOS BCC 0.0000 (0.0000 A) 0.0000 0.0000


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



Additional information