Campos cvs path : dacapo/psp/V/PW91/V_us_pw91_13elec.pseudo

Atomic Number : 23
Atomic Name ...: Vanadium

Experimental Crystal Structure :{'LatticeConstant': 3.02, '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              |
    |  vanadium             Perdew Wang 1991    EXCHANGE-CORR  |
    |  Z(nuclear) =  23.    Z(valence)( 1) =  13.              |
    |  Non linear core correction included: yes                |
    |  Core radius non lin core corr.(RPCOR) =   0.90000   a.u.|
    |  ATOMIC ENERGY = -143.341415626 Ry                       |
    |  Self consistent all electron atomic config:             |
    |  INDEX    ORBITAL      OCCUPATION      ENERGY(Ry)        |
    |    1        300           2.00      -5.162339718         |
    |    2        310           6.00      -3.240120473         |
    |    3        400           2.00      -0.348903266         |
    |    4        320           3.00      -0.384422827         |
    |  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) =    593     |
    |  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      -5.162342326     1.80                  |
    |      2     0      -0.348905301     1.80                  |
    |      3     1      -3.240121197     2.00                  |
    |      4     1       0.300000000     2.00                  |
    |      5     2      -0.384423038     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 28
high 0.0100 45

V_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 3.8145 -1958.3479 0.0000 DOS FCC 176.2671 (3.7949 A) -13.6012 251.3327
BCC 2.9924 -1958.5985 0.0000 DOS BCC 183.4511 (2.9776 A) 19.0876 139.6480


  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 3.8134 -1958.4000 0.0000 DOS FCC 170.6841 (3.8166 A) -12.9607 242.6250
BCC 2.9929 -1958.6540 0.0000 DOS BCC 185.9475 (2.9940 A) 23.4403 141.3607


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



Additional information

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