Campos cvs path : dacapo/psp/Co/PW91/Co_us_gga.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 .


General information for pseudo-potential

    |        pseudo potential version   7   0   0              |
    |  Co (TM2 s-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 =  -79.687834010 Ry                       |
    |  Self consistent all electron atomic config:             |
    |  INDEX    ORBITAL      OCCUPATION      ENERGY(Ry)        |
    |    1        320           7.00      -0.608687626         |
    |    2        400           2.00      -0.406360693         |
    |    3        410           0.00      -0.097801056         |
    |  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) =      3         |
    |  Number of radial gridpts per wave (KKBETA) =    683     |
    |  Pseudiz. radius for the local pspot (RCLOC) =  1.77 a.u.|
    |  Partial wave set for generating the pseudopot:          |
    |    IBETA   L        EPSILON(Ry)   RCUT(a.u.)             |
    |      1     1      -0.567100000     2.23                  |
    |      2     2      -0.200000000     1.50                  |
    |      3     2      -0.608686031     1.50                  |


Convergence

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

Precision Convergence (eV)Cutoff energy (rydberg)
low 0.1000 45
high 0.0100 60

Co_us_gga.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 2.5011 -1092.0098 1.5917 DOS HCP 0.0000 (0.0000 A) 0.0000 0.0000


  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 2.5008 -1092.0511 1.5917 DOS HCP 0.0000 (0.0000 A) 0.0000 0.0000


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



Additional information