Campos cvs path : dacapo/psp/As/PW91/as_pw91_us_5elec.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 .

Parameters for generating the pseudo-potential can be found here . This tar-file contains as its only member a tar-file following the general form and naming convention of the Vanderbilt ultra-soft pseudopotential library .


General information for pseudo-potential

    |        pseudo potential version   7   3   4              |
    |  arsenic ( 4elec)     Perdew Wang 1991    EXCHANGE-CORR  |
    |  Z(nuclear) =  33.    Z(valence)( 1) =   5.              |
    |  Non linear core correction included: yes                |
    |  Core radius non lin core corr.(RPCOR) =   1.25000   a.u.|
    |  ATOMIC ENERGY =  -35.755620346 Ry                       |
    |  Self consistent all electron atomic config:             |
    |  INDEX    ORBITAL      OCCUPATION      ENERGY(Ry)        |
    |    1        400           2.00      -1.070651292         |
    |    2        410           3.00      -0.385333597         |
    |  Radii for conservation of augmentation charge moments:  |
    |  RINNER(a.u.) =   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) =      4         |
    |  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      -1.070648698     2.20                  |
    |      2     0      -0.385332238     2.20                  |
    |      3     1      -0.385332238     1.80                  |
    |      4     1       1.000000000     1.80                  |


Convergence

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

Precision Convergence (eV)Cutoff energy (rydberg)
low 0.1000 8
high 0.0100 17

as_pw91_us_5elec.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 2.7331 -491.0068 0.0000 DOS Cubic 81.9377 (2.7216 A) 25.1419 20.1198
BCC 3.3651 -490.6664 0.0000 DOS BCC 88.2286 (3.3470 A) 10.4166 73.7210


  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 2.7312 -491.0606 0.0000 DOS Cubic 77.2519 (2.7321 A) 25.2303 19.1757
BCC 3.3632 -490.7209 0.0000 DOS BCC 79.7012 (3.3631 A) 9.7145 65.4444


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



Additional information

Additional information for the pseudo-potential can be found here .