Campos cvs path : dacapo/psp/Sc/PW91/Sc_us_cc_pw91.pseudo

Atomic Number : 21
Atomic Name ...: Scandium

Experimental Crystal Structure :{'c/a': 1.5940000000000001, 'LatticeConstant': 3.3100000000000001, '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   2              |
    |  scandium4.0          Perdew Wang 1991    EXCHANGE-CORR  |
    |  Z(nuclear) =  21.    Z(valence)( 1) =  11.              |
    |  Non linear core correction included: yes                |
    |  Core radius non lin core corr.(RPCOR) =   1.00000   a.u.|
    |  ATOMIC ENERGY =  -94.064726601 Ry                       |
    |  Self consistent all electron atomic config:             |
    |  INDEX    ORBITAL      OCCUPATION      ENERGY(Ry)        |
    |    1        300           2.00      -4.046216051         |
    |    2        310           6.00      -2.474658461         |
    |    3        400           2.00      -0.310064666         |
    |    4        320           1.00      -0.241897716         |
    |  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) =    593     |
    |  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      -4.046217667     1.80                  |
    |      2     0      -0.310067384     1.80                  |
    |      3     1      -2.474658837     2.20                  |
    |      4     1       0.300000000     2.20                  |
    |      5     2      -0.241898089     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 37

Sc_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)
HCP 3.2904 -1284.2732 0.0000 DOS HCP 0.0000 (0.0000 A) 0.0000 0.0000
FCC 4.6154 -1284.2229 0.0000 DOS FCC 55.8890 (4.5544 A) 40.7461 49.0792
BCC 3.6735 -1284.1719 0.0000 DOS BCC 56.0784 (3.6205 A) 36.2953 56.0779


  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 3.2885 -1284.3572 0.0000 DOS HCP 0.0000 (0.0000 A) 0.0000 0.0000
FCC 4.6128 -1284.3068 0.0000 DOS FCC 51.0740 (4.6188 A) 38.5780 44.1490
BCC 3.6716 -1284.2578 0.0000 DOS BCC 52.9074 (3.6722 A) 35.3087 52.4875


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



Additional information

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