Campos cvs path : dacapo/psp/Ta/PW91/Ta_us_pw91_13elec.pseudo

Atomic Number : 73
Atomic Name ...: Tantalum

Experimental Crystal Structure :{'LatticeConstant': 3.3100000000000001, '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              |
    |  tantalum             Perdew Wang 1991    EXCHANGE-CORR  |
    |  Z(nuclear) =  73.    Z(valence)( 1) =  13.              |
    |  Non linear core correction included: yes                |
    |  Core radius non lin core corr.(RPCOR) =   1.20000   a.u.|
    |  ATOMIC ENERGY = -141.573848393 Ry                       |
    |  Self consistent all electron atomic config:             |
    |  INDEX    ORBITAL      OCCUPATION      ENERGY(Ry)        |
    |    1        500           2.00      -5.369312600         |
    |    2        510           6.00      -2.899522872         |
    |    3        520           3.00      -0.267938262         |
    |    4        600           2.00      -0.403678927         |
    |    5        610           0.00      -0.105646732         |
    |  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) =    667     |
    |  Pseudiz. radius for the local pspot (RCLOC) =  1.80 a.u.|
    |  Partial wave set for generating the pseudopot:          |
    |    IBETA   L        EPSILON(Ry)   RCUT(a.u.)             |
    |      1     0      -5.369313979     2.20                  |
    |      2     0      -0.403679088     2.20                  |
    |      3     1      -2.899523868     2.40                  |
    |      4     1       0.300000000     2.40                  |
    |      5     2      -0.105589991     2.20                  |
    |      6     2       0.300000000     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 37

Ta_us_pw91_13elec.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 4.2178 -1935.6266 0.0000 DOS FCC 188.9902 (4.2124 A) 28.4156 239.2015
BCC 3.3130 -1935.8768 0.0000 DOS BCC 189.2822 (3.3098 A) 66.5077 153.7226


  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 4.2177 -1935.6949 0.0000 DOS FCC 183.1669 (4.2306 A) 27.0581 230.9463
BCC 3.3121 -1935.9464 0.0000 DOS BCC 183.1160 (3.3241 A) 63.0445 149.0582


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



Additional information

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