Campos cvs path : dacapo/psp/Ba/PW91/Ba_us_cc_pw91.pseudo

Atomic Number : 56
Atomic Name ...: Barium

Experimental Crystal Structure :{'LatticeConstant': 5.0199999999999996, 'Symmetry': 'BCC'}

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   2              |
    |  Barium_4.0           Perdew Wang 1991    EXCHANGE-CORR  |
    |  Z(nuclear) =  56.    Z(valence)( 1) =  10.              |
    |  Non linear core correction included: yes                |
    |  Core radius non lin core corr.(RPCOR) =   1.30000   a.u.|
    |  ATOMIC ENERGY =  -90.194976062 Ry                       |
    |  Self consistent all electron atomic config:             |
    |  INDEX    ORBITAL      OCCUPATION      ENERGY(Ry)        |
    |    1        500           2.00      -2.522492083         |
    |    2        510           6.00      -1.422272835         |
    |    3        520           0.00      -0.181599490         |
    |    4        600           1.50      -0.262070738         |
    |    5        610           0.50      -0.111827476         |
    |  Radii for conservation of augmentation charge moments:  |
    |  RINNER(a.u.) =   1.2000  1.2000  1.2000  1.2000  1.2000                    |
    |  (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) =    663     |
    |  Pseudiz. radius for the local pspot (RCLOC) =  3.00 a.u.|
    |  Partial wave set for generating the pseudopot:          |
    |    IBETA   L        EPSILON(Ry)   RCUT(a.u.)             |
    |      1     0      -2.522492497     2.60                  |
    |      2     0      -0.262071094     2.60                  |
    |      3     1      -1.422272730     2.00                  |
    |      4     1      -0.111828240     2.00                  |
    |      5     2      -0.181599600     2.20                  |
    |      6     2      -0.111828240     2.20                  |


Convergence

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

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

Ba_us_cc_pw91.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)
FCC 6.2896 -1230.0549 0.0000 DOS FCC 7.4796 (6.2815 A) 8.9702 6.4130
BCC 4.9722 -1230.0627 0.0000 DOS BCC 7.7519 (4.9740 A) 9.3743 6.7165


  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)
FCC 6.2896 -1230.0549 0.0000 DOS FCC 7.4796 (6.2815 A) 8.9702 6.4130
BCC 4.9722 -1230.0627 0.0000 DOS BCC 7.7519 (4.9740 A) 9.3743 6.7165


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



Additional information

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