Campos cvs path : dacapo/psp/Mg/PW91/mg_us_gga.pseudo

Atomic Number : 12
Atomic Name ...: Magnesium

Experimental Crystal Structure :{'c/a': 1.6240000000000001, 'LatticeConstant': 3.21, 'Symmetry': 'HCP'}

Exchange-Correlation Functional : PW91


Download

Pseudopotential in binary format can be found here .


General information for pseudo-potential

    |        pseudo potential version   7   0   0              |
    |  mg (2p included)     Perdew Wang 1991    EXCHANGE-CORR  |
    |  Z(nuclear) =  12.    Z(valence)( 1) =   8.              |
    |  Non linear core correction included: yes                |
    |  Core radius non lin core corr.(RPCOR) =   1.20000   a.u.|
    |  ATOMIC ENERGY =  -78.900299900 Ry                       |
    |  Self consistent all electron atomic config:             |
    |  INDEX    ORBITAL      OCCUPATION      ENERGY(Ry)        |
    |    1        210           6.00      -3.698426103         |
    |    2        300           1.00      -0.514550699         |
    |    3        310           0.75      -0.237333359         |
    |    4        320           0.00      -0.026075714         |
    |  Radii for conservation of augmentation charge moments:  |
    |  RINNER(a.u.) =   0.9000  0.9000  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) =      6         |
    |  Number of radial gridpts per wave (KKBETA) =    663     |
    |  Pseudiz. radius for the local pspot (RCLOC) =  2.00 a.u.|
    |  Partial wave set for generating the pseudopot:          |
    |    IBETA   L        EPSILON(Ry)   RCUT(a.u.)             |
    |      1     0      -0.514549825     2.30                  |
    |      2     0      -0.237334873     2.30                  |
    |      3     1      -3.698426668     2.00                  |
    |      4     1      -0.237334873     2.00                  |
    |      5     2      -0.237334873     2.00                  |
    |      6     2      -0.026076408     2.00                  |


Convergence

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

Precision Convergence (eV)Cutoff energy (rydberg)
low 0.1000 19
high 0.0100 24

mg_us_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)
HCP 3.2052 -1079.0598 0.0000 DOS HCP 0.0000 (0.0000 A) 0.0000 0.0000
FCC 4.5368 -1079.0461 0.0000 DOS FCC 37.1038 (4.4127 A) 29.7856 31.7489
BCC 3.5847 -1079.0269 0.0000 DOS BCC 39.4788 (3.4873 A) 34.6443 37.6992


  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 3.2054 -1079.1168 0.0000 DOS HCP 0.0000 (0.0000 A) 0.0000 0.0000
FCC 4.5374 -1079.1031 0.0000 DOS FCC 33.1015 (4.5459 A) 21.3408 27.7028
BCC 3.5851 -1079.0840 0.0000 DOS BCC 31.9293 (3.5947 A) 24.5930 31.3716


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



Additional information