Campos cvs path : dacapo/psp/Mn/PW91/Mn_us_gga_7.3.4.pseudo

Atomic Number : 25
Atomic Name ...: Manganese

Experimental Crystal Structure :{'LatticeConstant': 8.8900000000000006, 'Symmetry': 'Cubic'}

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              |
    |  Mn (f-local)         Perdew Wang 1991    EXCHANGE-CORR  |
    |  Z(nuclear) =  25.    Z(valence)( 1) =   7.              |
    |  Non linear core correction included: yes                |
    |  Core radius non lin core corr.(RPCOR) =   0.60000   a.u.|
    |  ATOMIC ENERGY =  -45.596836018 Ry                       |
    |  Self consistent all electron atomic config:             |
    |  INDEX    ORBITAL      OCCUPATION      ENERGY(Ry)        |
    |    1        320           5.00      -0.617593449         |
    |    2        400           1.00      -0.451829785         |
    |    3        410           1.00      -0.157771748         |
    |  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) =    673     |
    |  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      -0.617593225     2.40                  |
    |      2     0      -0.157771558     2.40                  |
    |      3     1      -0.451827971     2.40                  |
    |      4     1      -0.157771558     2.40                  |
    |      5     2      -0.617593225     2.30                  |
    |      6     2      -0.451827971     2.30                  |


Convergence

All calculations using dacapo version : $Name: dacapo-2-7 $ ($Date: 2002/04/29

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

Mn_us_gga_7.3.4.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 3.5067 -633.5141 0.0000 DOS FCC 280.0886 (3.5064 A) 159.3785 241.5305


  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 3.5033 -633.5683 0.0000 DOS FCC 270.9748 (3.5101 A) 155.0732 233.3542


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



Additional information

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