Campos cvs path : dacapo/psp/Ca/PW91/Ca_us_cc_pw91.pseudo

Atomic Number : 20
Atomic Name ...: Calcium

Experimental Crystal Structure :{'LatticeConstant': 5.5800000000000001, 'Symmetry': 'FCC'}

Exchange-Correlation Functional : PW91


Download

Pseudopotential in binary format can be found here .


General information for pseudo-potential

    |        pseudo potential version   7   3   2              |
    |  calcium_4.0          Perdew Wang 1991    EXCHANGE-CORR  |
    |  Z(nuclear) =  20.    Z(valence)( 1) =  10.              |
    |  Non linear core correction included: yes                |
    |  Core radius non lin core corr.(RPCOR) =   1.00000   a.u.|
    |  ATOMIC ENERGY =  -74.660986033 Ry                       |
    |  Self consistent all electron atomic config:             |
    |  INDEX    ORBITAL      OCCUPATION      ENERGY(Ry)        |
    |    1        300           2.00      -3.463413066         |
    |    2        310           6.00      -2.062702642         |
    |    3        400           2.00      -0.279075807         |
    |    4        320           0.00      -0.147085295         |
    |  Radii for conservation of augmentation charge moments:  |
    |  RINNER(a.u.) =   1.2000  1.2000  1.2000  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) =      6         |
    |  Number of radial gridpts per wave (KKBETA) =    589     |
    |  Pseudiz. radius for the local pspot (RCLOC) =  1.80 a.u.|
    |  Partial wave set for generating the pseudopot:          |
    |    IBETA   L        EPSILON(Ry)   RCUT(a.u.)             |
    |      1     0      -3.463414403     2.00                  |
    |      2     0      -0.279077496     2.00                  |
    |      3     1      -2.062702757     2.20                  |
    |      4     1       0.300000000     2.20                  |
    |      5     2      -0.147086250     2.40                  |
    |      6     2       0.300000000     2.40                  |


Convergence

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

Precision Convergence (eV)Cutoff energy (rydberg)
low 0.1000 22
high 0.0100 35

Ca_us_cc_pw91.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 5.5160 -1017.6543 0.0000 DOS FCC 19.2732 (5.4058 A) 18.3694 17.3147
BCC 4.3751 -1017.6433 0.0000 DOS BCC 20.3869 (4.2833 A) 20.1311 19.0328


  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 5.5130 -1017.7030 0.0000 DOS FCC 17.2126 (5.4938 A) 16.8322 15.2107
BCC 4.3740 -1017.6923 0.0000 DOS BCC 16.6279 (4.3539 A) 17.0259 15.4190


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



Additional information