Campos cvs path : dacapo/psp/Mo/PW91/Mo_us_gga_soft.pseudo

Atomic Number : 42
Atomic Name ...: Molybdenum

Experimental Crystal Structure :{'LatticeConstant': 3.1499999999999999, 'Symmetry': 'BCC'}

Exchange-Correlation Functional : PW91


Download

Pseudopotential in binary format can be found here .


General information for pseudo-potential

    |        pseudo potential version   7   0   0              |
    |  Mo                   Perdew Wang 1991    EXCHANGE-CORR  |
    |  Z(nuclear) =  42.    Z(valence)( 1) =   6.              |
    |  Non linear core correction included: yes                |
    |  Core radius non lin core corr.(RPCOR) =   1.22000   a.u.|
    |  ATOMIC ENERGY =  -28.490159289 Ry                       |
    |  Self consistent all electron atomic config:             |
    |  INDEX    ORBITAL      OCCUPATION      ENERGY(Ry)        |
    |    1        420           5.00      -0.279351466         |
    |    2        500           1.00      -0.304172863         |
    |    3        510           0.00      -0.080115367         |
    |  Radii for conservation of augmentation charge moments:  |
    |  RINNER(a.u.) =   1.0000  1.0000  1.0000  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) =      3         |
    |  Number of radial gridpts per wave (KKBETA) =    711     |
    |  Pseudiz. radius for the local pspot (RCLOC) =  2.22 a.u.|
    |  Partial wave set for generating the pseudopot:          |
    |    IBETA   L        EPSILON(Ry)   RCUT(a.u.)             |
    |      1     1      -0.080116106     2.50                  |
    |      2     2      -0.600000000     2.20                  |
    |      3     2       0.200000000     2.20                  |


Convergence

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

Precision Convergence (eV)Cutoff energy (rydberg)
low 0.1000 22
high 0.0100 45

Mo_us_gga_soft.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 4.0406 -397.8519 0.0000 DOS FCC 243.9736 (4.0435 A) -0.0560 291.3779
BCC 3.1896 -398.2560 0.0000 DOS BCC 266.6688 (3.1895 A) 107.4792 171.3800


  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 4.0392 -397.8873 0.0000 DOS FCC 242.4440 (4.0434 A) -2.7396 289.4719
BCC 3.1877 -398.2877 0.0000 DOS BCC 263.4842 (3.1883 A) 103.6790 168.1581


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



Additional information