Campos cvs path : dacapo/psp/La/PW91/La_us_cc_pw91.pseudo

Atomic Number : 57
Atomic Name ...: Lanthanum

Experimental Crystal Structure :{'c/a': 1.619, 'LatticeConstant': 3.75, '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              |
    |  Lanthanium4.0        Perdew Wang 1991    EXCHANGE-CORR  |
    |  Z(nuclear) =  57.    Z(valence)( 1) =  11.              |
    |  Non linear core correction included: yes                |
    |  Core radius non lin core corr.(RPCOR) =   1.30000   a.u.|
    |  ATOMIC ENERGY =  -98.462322227 Ry                       |
    |  Self consistent all electron atomic config:             |
    |  INDEX    ORBITAL      OCCUPATION      ENERGY(Ry)        |
    |    1        500           2.00      -2.906418528         |
    |    2        510           6.00      -1.690045920         |
    |    3        520           1.00      -0.262747802         |
    |    4        600           1.50      -0.296568304         |
    |    5        610           0.50      -0.120333666         |
    |  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) =    665     |
    |  Pseudiz. radius for the local pspot (RCLOC) =  3.00 a.u.|
    |  Partial wave set for generating the pseudopot:          |
    |    IBETA   L        EPSILON(Ry)   RCUT(a.u.)             |
    |      1     0      -2.906418929     2.20                  |
    |      2     0      -0.296568470     2.20                  |
    |      3     1      -1.690046026     2.00                  |
    |      4     1      -0.120334541     2.00                  |
    |      5     2      -0.262747548     2.20                  |
    |      6     2      -0.120334541     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 22

La_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 3.8074 -1345.5396 0.0000 DOS HCP 0.0000 (0.0000 A) 0.0000 0.0000
FCC 5.3393 -1345.5616 0.0000 DOS FCC 25.9129 (5.3513 A) 20.2750 20.5502
BCC 4.2484 -1345.4657 0.0000 DOS BCC 25.1173 (4.2602 A) 13.7702 31.5246


  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 3.8074 -1345.5489 0.0000 DOS HCP 0.0000 (0.0000 A) 0.0000 0.0000
FCC 5.3396 -1345.5710 0.0000 DOS FCC 25.9808 (5.3530 A) 20.4258 20.6319
BCC 4.2484 -1345.4745 0.0000 DOS BCC 24.7893 (4.2613 A) 13.5894 31.2060


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



Additional information

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