Campos cvs path : dacapo/psp/Cd/PW91/Cd_us_gga.pseudo

Atomic Number : 48
Atomic Name ...: Cadmium

Experimental Crystal Structure :{'c/a': 1.8859999999999999, 'LatticeConstant': 2.98, '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              |
    |  Cadmium (f-loc)      Perdew Wang 1991    EXCHANGE-CORR  |
    |  Z(nuclear) =  48.    Z(valence)( 1) =  12.              |
    |  Non linear core correction included: yes                |
    |  Core radius non lin core corr.(RPCOR) =   1.00000   a.u.|
    |  ATOMIC ENERGY = -114.880147096 Ry                       |
    |  Self consistent all electron atomic config:             |
    |  INDEX    ORBITAL      OCCUPATION      ENERGY(Ry)        |
    |    1        420          10.00      -0.866384267         |
    |    2        500           2.00      -0.420963724         |
    |    3        510           0.00      -0.091070921         |
    |  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) =    719     |
    |  Pseudiz. radius for the local pspot (RCLOC) =  2.50 a.u.|
    |  Partial wave set for generating the pseudopot:          |
    |    IBETA   L        EPSILON(Ry)   RCUT(a.u.)             |
    |      1     0      -0.420961991     2.50                  |
    |      2     0      -0.091070996     2.50                  |
    |      3     1      -0.420961991     2.50                  |
    |      4     1      -0.091070996     2.50                  |
    |      5     2      -0.866384010     2.10                  |
    |      6     2       0.000000000     2.10                  |


Convergence

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

Precision Convergence (eV)Cutoff energy (rydberg)
low 0.1000 22
high 0.0100 30

Cd_us_gga.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)
HCP 3.0331 -1563.7279 0.0000 DOS HCP 0.0000 (0.0000 A) 0.0000 0.0000
FCC 4.4946 -1563.7267 0.0000 DOS FCC 68.9945 (4.3706 A) 1.1627 55.1126
BCC 3.6034 -1563.6708 0.0000 DOS BCC 54.8524 (3.4893 A) -7.8940 62.7332


  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 3.0334 -1563.7744 0.0000 DOS HCP 0.0000 (0.0000 A) 0.0000 0.0000
FCC 4.4961 -1563.7732 0.0000 DOS FCC 43.1161 (4.4905 A) -2.1849 33.2945
BCC 3.6043 -1563.7172 0.0000 DOS BCC 36.0924 (3.5979 A) -10.4758 40.7274


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



Additional information

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