Campos cvs path : dacapo/psp/Nb/PW91/Nb_us_pw91_13elec.pseudo

Atomic Number : 41
Atomic Name ...: Niobium

Experimental Crystal Structure :{'LatticeConstant': 3.2999999999999998, '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              |
    |  niobium              Perdew Wang 1991    EXCHANGE-CORR  |
    |  Z(nuclear) =  41.    Z(valence)( 1) =  13.              |
    |  Non linear core correction included: yes                |
    |  Core radius non lin core corr.(RPCOR) =   1.20000   a.u.|
    |  ATOMIC ENERGY = -117.303388659 Ry                       |
    |  Self consistent all electron atomic config:             |
    |  INDEX    ORBITAL      OCCUPATION      ENERGY(Ry)        |
    |    1        400           2.00      -4.295948768         |
    |    2        410           6.00      -2.540664933         |
    |    3        420           4.00      -0.226741199         |
    |    4        500           1.00      -0.296243579         |
    |    5        510           0.00      -0.084729557         |
    |  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) =    627     |
    |  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      -4.295949724     1.80                  |
    |      2     0      -0.296247745     1.80                  |
    |      3     1      -2.540663522     2.00                  |
    |      4     1       0.300000000     2.00                  |
    |      5     2      -0.084729903     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 32

Nb_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 4.2175 -1605.7857 0.0000 DOS FCC 174.5007 (4.2019 A) -49.7893 252.2053
BCC 3.3097 -1606.1282 0.0000 DOS BCC 173.7231 (3.2970 A) 27.0858 128.8290


  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 4.2174 -1605.8213 0.0000 DOS FCC 164.4831 (4.2186 A) -47.8092 239.3596
BCC 3.3093 -1606.1646 0.0000 DOS BCC 169.2979 (3.3105 A) 26.4781 125.6388


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



Additional information

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