Campos cvs path : dacapo/psp/Mo/PW91/Mo_us.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 =  -28.490892321 Ry                       |
    |  Self consistent all electron atomic config:             |
    |  INDEX    ORBITAL      OCCUPATION      ENERGY(Ry)        |
    |    1        420           5.00      -0.279353086         |
    |    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     1.60                  |
    |      3     2       0.200000000     1.60                  |


Convergence

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

Precision Convergence (eV)Cutoff energy (rydberg)
low 0.1000 26
high 0.0100 50

Mo_us.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 4.0416 -397.8283 0.0000 DOS FCC 245.1023 (4.0316 A) -4.4103 295.3588
BCC 3.1873 -398.2350 0.0000 DOS BCC 270.1487 (3.1789 A) 108.3667 170.0773


  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 4.0393 -397.8821 0.0000 DOS FCC 244.1517 (4.0436 A) -0.6507 291.7674
BCC 3.1875 -398.2845 0.0000 DOS BCC 263.7377 (3.1882 A) 104.1782 168.3083


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



Additional information