Campos cvs path : dacapo/psp/Cr/PW91/Cr_us_pw91_14elec.pseudo

Atomic Number : 24
Atomic Name ...: Chromium

Experimental Crystal Structure :{'LatticeConstant': 2.8799999999999999, '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   2              |
    |  chromium             Perdew Wang 1991    EXCHANGE-CORR  |
    |  Z(nuclear) =  24.    Z(valence)( 1) =  14.              |
    |  Non linear core correction included: yes                |
    |  Core radius non lin core corr.(RPCOR) =   0.90000   a.u.|
    |  ATOMIC ENERGY = -173.778169562 Ry                       |
    |  Self consistent all electron atomic config:             |
    |  INDEX    ORBITAL      OCCUPATION      ENERGY(Ry)        |
    |    1        300           2.00      -5.730193620         |
    |    2        310           6.00      -3.624408726         |
    |    3        400           2.00      -0.364630334         |
    |    4        320           4.00      -0.445702265         |
    |  Radii for conservation of augmentation charge moments:  |
    |  RINNER(a.u.) =   1.0000  1.0000  1.0000  1.0000  1.0000                    |
    |  (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) =    595     |
    |  Pseudiz. radius for the local pspot (RCLOC) =  1.80 a.u.|
    |  Partial wave set for generating the pseudopot:          |
    |    IBETA   L        EPSILON(Ry)   RCUT(a.u.)             |
    |      1     0      -5.730195888     1.80                  |
    |      2     0      -0.364631788     1.80                  |
    |      3     1      -3.624409582     2.00                  |
    |      4     1       0.300000000     2.00                  |
    |      5     2      -0.445701643     2.20                  |
    |      6     2       0.300000000     2.20                  |


Convergence

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

Precision Convergence (eV)Cutoff energy (rydberg)
low 0.1000 28
high 0.0100 35

Cr_us_pw91_14elec.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 3.6184 -2373.3615 0.0000 DOS FCC 245.0144 (3.6053 A) -22.6325 321.0469
BCC 2.8469 -2373.7456 0.0000 DOS BCC 263.4889 (2.8371 A) 105.2409 152.0982


  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 3.6201 -2373.4156 0.0000 DOS FCC 227.8372 (3.6329 A) -22.4023 299.5299
BCC 2.8474 -2373.7973 0.0000 DOS BCC 255.5971 (2.8561 A) 98.2852 149.1859


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



Additional information