Campos cvs path : dacapo/psp/Al/PW91/Al_us_gga_org.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 .


General information for pseudo-potential

    |        pseudo potential version   7   2   1              |
    |  aluminum             Perdew Wang 1991    EXCHANGE-CORR  |
    |  Z(nuclear) =  13.    Z(valence)( 1) =   3.              |
    |  Non linear core correction included:  no                |
    |  Core radius non lin core corr.(RPCOR) =   0.00000   a.u.|
    |  ATOMIC ENERGY =   -3.882032462 Ry                       |
    |  Self consistent all electron atomic config:             |
    |  INDEX    ORBITAL      OCCUPATION      ENERGY(Ry)        |
    |    1        300           2.00      -0.572886686         |
    |    2        310           1.00      -0.201600093         |
    |  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) =    563     |
    |  Pseudiz. radius for the local pspot (RCLOC) =  1.60 a.u.|
    |  Partial wave set for generating the pseudopot:          |
    |    IBETA   L        EPSILON(Ry)   RCUT(a.u.)             |
    |      1     0      -0.572886375     1.60                  |
    |      2     1      -0.201602185     1.77                  |


Convergence

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

Precision Convergence (eV)Cutoff energy (rydberg)
low 0.1000 15
high 0.0100 28

Al_us_gga_org.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 4.0547 -56.4567 0.0000 DOS FCC 78.1960 (4.0202 A) 29.6356 51.7302
BCC 3.2499 -56.3470 0.0000 DOS BCC 67.1038 (3.2215 A) 6.6585 87.1605


  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 4.0444 -56.5098 0.0000 DOS FCC 78.8707 (4.0454 A) 34.8667 53.0998
BCC 3.2441 -56.3972 0.0000 DOS BCC 62.6826 (3.2464 A) 7.8347 81.3520


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



Additional information