Full path : dacapo/psp/Fe/PZ/Fe_us_lda_soft.pseudo

Atomic Number : 26
Atomic Name ...: Iron

Experimental Crystal Structure :{'Symmetry': 'BCC', 'LatticeConstant': 2.87}

Exchange-Correlation Functional : VWN

All calculations using dacapo version : $Name: $ ($Date: 2001/08/01


General information for pseudo-potential

Parameters for generating the pseudo-potential can be found in the cvs parameter file

    |        pseudo potential version   7   0   0              |
    |  Fe (f-local)              CEPERLEY-ALDER 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 =  -59.125979558 Ry                       |
    |  Self consistent all electron atomic config:             |
    |  INDEX    ORBITAL      OCCUPATION      ENERGY(Ry)        |
    |    1        320           6.00      -0.692315270         |
    |    2        400           1.00      -0.482528536         |
    |    3        410           1.00      -0.165679524         |
    |  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      -0.692315970     2.40                  |
    |      2     0      -0.165680020     2.40                  |
    |      3     1      -0.482526777     2.40                  |
    |      4     1      -0.165680020     2.40                  |
    |      5     2      -0.692315970     2.30                  |
    |      6     2      -0.482526777     2.30                  |


Convergence

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

Fe_us_lda_soft.pseudo_convergence.gif

  1. Energy Plot


Bulk crystals

All calculations using precision: low
All calculations spin-polarized.

Python script for each calculation can be found using the link in the Crystal column

Crystal a0 (A)e0 (eV/atom)B (Mbar)Magn. Moment(Bohr Magneton)Density Of States Plot
FCC 3.3772 -818.9261 0.8631 0.0000 DOS FCC
BCC 2.7597 -818.8887 1.1998 1.9909 DOS BCC


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


Additional information

Additional information for the pseudo-potential can be found in the cvs text file