Campos cvs path : dacapo/psp/Fe/PW91/Fe_us_gga_d2.1.8.pseudo

Atomic Number : 26
Atomic Name ...: Iron

Experimental Crystal Structure :{'LatticeConstant': 2.8700000000000001, 'Symmetry': 'BCC'}

Exchange-Correlation Functional : PW91


Download

Pseudopotential in binary format can be found here .


General information for pseudo-potential

    |        pseudo potential version   7   0   0              |
    |  Fe (TM2 s-loc)       Perdew Wang 1991    EXCHANGE-CORR  |
    |  Z(nuclear) =  26.    Z(valence)( 1) =   8.              |
    |  Non linear core correction included: yes                |
    |  Core radius non lin core corr.(RPCOR) =   0.70000   a.u.|
    |  ATOMIC ENERGY =  -60.214300825 Ry                       |
    |  Self consistent all electron atomic config:             |
    |  INDEX    ORBITAL      OCCUPATION      ENERGY(Ry)        |
    |    1        320           6.00      -0.680539957         |
    |    2        400           1.00      -0.471646406         |
    |    3        410           1.00      -0.157963713         |
    |  Radii for conservation of augmentation charge moments:  |
    |  RINNER(a.u.) =   1.3000  1.0000  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) =      3         |
    |  Number of radial gridpts per wave (KKBETA) =    679     |
    |  Pseudiz. radius for the local pspot (RCLOC) =  1.96 a.u.|
    |  Partial wave set for generating the pseudopot:          |
    |    IBETA   L        EPSILON(Ry)   RCUT(a.u.)             |
    |      1     1      -0.157964378     2.40                  |
    |      2     2       0.200000000     1.80                  |
    |      3     2      -0.680538803     1.80                  |


Convergence

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

Precision Convergence (eV)Cutoff energy (rydberg)
low 0.1000 26
high 0.0100 35

Fe_us_gga_d2.1.8.pseudo_convergence.gif

  1. Energy Plot


Bulk crystals

All calculations 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 3.4695 -832.2124 0.0000 DOS FCC 278.2765 (3.4719 A) 218.3127 209.3164
BCC 2.8596 -832.4391 2.3577 DOS BCC 256.7452 (2.7793 A) 158.3961 313.9631


  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 3.4692 -832.2269 0.0000 DOS FCC 272.4422 (3.4766 A) 213.8361 204.6846
BCC 2.8594 -832.4542 2.3573 DOS BCC 253.7625 (2.7834 A) 153.5693 309.3791


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



Additional information