Campos cvs path : dacapo/psp/Al/PW91/Al_tm_gga.pseudo

Atomic Number : 13
Atomic Name ...: Aluminium

Experimental Crystal Structure :{'LatticeConstant': 4.0499999999999998, '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   4              |
    |  Aluminium            Perdew Wang 1991    EXCHANGE-CORR  |
    |  Z(nuclear) =  13.    Z(valence)( 1) =   3.              |
    |  Non linear core correction included: yes                |
    |  Core radius non lin core corr.(RPCOR) =   1.20000   a.u.|
    |  ATOMIC ENERGY =  -12.247764781 Ry                       |
    |  Self consistent all electron atomic config:             |
    |  INDEX    ORBITAL      OCCUPATION      ENERGY(Ry)        |
    |    1        300           2.00      -0.572894488         |
    |    2        310           1.00      -0.201596234         |
    |  Radii for conservation of augmentation charge moments:  |
    |  RINNER(a.u.) =   0.9000  0.9000  0.9000
    |  (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) =      2         |
    |  Number of radial gridpts per wave (KKBETA) =    623     |
    |  Pseudiz. radius for the local pspot (RCLOC) =  1.77 a.u.|
    |  Partial wave set for generating the pseudopot:          |
    |    IBETA   L        EPSILON(Ry)   RCUT(a.u.)             |
    |      1     0      -0.572893697     1.77                  |
    |      2     1      -0.201599085     1.77                  |


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 35

Al_tm_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)
FCC 4.0361 -170.3035 0.0000 DOS FCC 75.9861 (4.0234 A) 31.3493 50.3930
BCC 3.2416 -170.1916 0.0000 DOS BCC 66.0695 (3.2257 A) 7.1116 85.1934


  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 4.0319 -170.3535 0.0000 DOS FCC 74.3306 (4.0334 A) 29.5201 49.8148
BCC 3.2343 -170.2402 0.0000 DOS BCC 63.7197 (3.2338 A) 7.4579 82.2305


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



Additional information

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