Campos cvs path : dacapo/psp/Co/PW91/Co_us_gga_7.3.4.pseudo

Atomic Number : 27
Atomic Name ...: Cobalt

Experimental Crystal Structure :{'c/a': 1.6220000000000001, 'LatticeConstant': 2.5099999999999998, 'Symmetry': 'HCP'}

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   4              |
    |  Co (US f-loc)        Perdew Wang 1991    EXCHANGE-CORR  |
    |  Z(nuclear) =  27.    Z(valence)( 1) =   9.              |
    |  Non linear core correction included: yes                |
    |  Core radius non lin core corr.(RPCOR) =   0.90000   a.u.|
    |  ATOMIC ENERGY =  -79.784764010 Ry                       |
    |  Self consistent all electron atomic config:             |
    |  INDEX    ORBITAL      OCCUPATION      ENERGY(Ry)        |
    |    1        320           7.00      -0.608686493         |
    |    2        400           2.00      -0.406362427         |
    |    3        410           0.00      -0.097597831         |
    |  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) =    683     |
    |  Pseudiz. radius for the local pspot (RCLOC) =  2.20 a.u.|
    |  Partial wave set for generating the pseudopot:          |
    |    IBETA   L        EPSILON(Ry)   RCUT(a.u.)             |
    |      1     0      -0.406361156     2.00                  |
    |      2     0      -0.097598417     2.00                  |
    |      3     1      -0.406361156     2.24                  |
    |      4     1      -0.097598417     2.24                  |
    |      5     2      -0.608686031     1.80                  |
    |      6     2      -0.097598417     1.80                  |


Convergence

All calculations using dacapo version : $Name: dacapo-2-7 $ ($Date: 2002/04/29

Precision Convergence (eV)Cutoff energy (rydberg)
low 0.1000 24
high 0.0100 37

Co_us_gga_7.3.4.pseudo_convergence.gif

  1. Energy Plot


Bulk crystals

All calculations 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)
HCP 2.4917 -1093.7166 1.5829 DOS HCP 0.0000 (0.0000 A) 0.0000 0.0000
FCC 3.5237 -1093.7038 1.6273 DOS FCC 274.5594 (3.4317 A) 208.6738 205.6937


  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)
HCP 2.4921 -1093.7707 1.5839 DOS HCP 0.0000 (0.0000 A) 0.0000 0.0000
FCC 3.5249 -1093.7578 1.6292 DOS FCC 245.8160 (3.4647 A) 188.4330 182.4756


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



Additional information

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