Campos cvs path : dacapo/psp/Sr/PW91/Sr_us_cc_pw91.pseudo

Atomic Number : 38
Atomic Name ...: Strontium

Experimental Crystal Structure :{'LatticeConstant': 6.0800000000000001, 'Symmetry': 'FCC'}

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              |
    |  strontium_4.0        Perdew Wang 1991    EXCHANGE-CORR  |
    |  Z(nuclear) =  38.    Z(valence)( 1) =  10.              |
    |  Non linear core correction included: yes                |
    |  Core radius non lin core corr.(RPCOR) =   1.20000   a.u.|
    |  ATOMIC ENERGY =  -70.064310516 Ry                       |
    |  Self consistent all electron atomic config:             |
    |  INDEX    ORBITAL      OCCUPATION      ENERGY(Ry)        |
    |    1        400           2.00      -2.938349155         |
    |    2        410           6.00      -1.615266783         |
    |    3        420           1.00      -0.069141277         |
    |    4        500           1.00      -0.244035726         |
    |    5        510           0.00      -0.091001399         |
    |  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) =    623     |
    |  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      -2.938345173     1.80                  |
    |      2     0      -0.069143111     1.80                  |
    |      3     1      -1.615262810     2.00                  |
    |      4     1       0.300000000     2.00                  |
    |      5     2      -0.244037725     2.20                  |
    |      6     2       0.300000000     2.20                  |


Convergence

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

Precision Convergence (eV)Cutoff energy (rydberg)
low 0.1000 19
high 0.0100 28

Sr_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 6.0204 -957.1443 0.0000 DOS FCC 11.5226 (6.0207 A) 11.7541 10.0630
BCC 4.7614 -957.1379 0.0000 DOS BCC 11.6469 (4.7658 A) 12.6527 10.7456


  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 6.0208 -957.1927 0.0000 DOS FCC 15.4329 (5.9989 A) 12.0118 13.9570
BCC 4.7607 -957.1864 0.0000 DOS BCC 11.0320 (4.7453 A) 12.9299 10.0830


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



Additional information

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