Campos cvs path : dacapo/psp/Fe/PW91/Fe_us_gga_soft_7.3.4.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   3   4              |
    |  Fe (f-local)         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) =   0.60000   a.u.|
    |  ATOMIC ENERGY =  -59.510439605 Ry                       |
    |  Self consistent all electron atomic config:             |
    |  INDEX    ORBITAL      OCCUPATION      ENERGY(Ry)        |
    |    1        320           6.00      -0.680538042         |
    |    2        400           1.00      -0.471647577         |
    |    3        410           1.00      -0.157963890         |
    |  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) =    675     |
    |  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      -0.680538803     2.40                  |
    |      2     0      -0.157964378     2.40                  |
    |      3     1      -0.471645849     2.40                  |
    |      4     1      -0.157964378     2.40                  |
    |      5     2      -0.680538803     2.30                  |
    |      6     2      -0.471645849     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 17
high 0.0100 37

Fe_us_gga_soft_7.3.4.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 3.4547 -822.6812 0.0000 DOS FCC 272.3531 (3.4633 A) 218.7902 202.8549
BCC 2.8311 -822.7350 2.2426 DOS BCC 254.9055 (2.7727 A) 158.4163 313.7207


  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 3.4518 -822.7368 0.0000 DOS FCC 272.6261 (3.4618 A) 219.3876 202.7863
BCC 2.8433 -822.8996 2.2746 DOS BCC 253.5112 (2.7725 A) 157.7002 311.1031


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



Additional information