Campos cvs path : dacapo/psp/Cr/PW91/Cr_us_pw91_14elec_7.3.4.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   4              |
    |  chromium             Perdew Wang 1991    EXCHANGE-CORR  |
    |  Z(nuclear) =  24.    Z(valence)( 1) =  14.              |
    |  Non linear core correction included:  no                |
    |  Core radius non lin core corr.(RPCOR) =   0.00000   a.u.|
    |  ATOMIC ENERGY = -173.226268039 Ry                       |
    |  Self consistent all electron atomic config:             |
    |  INDEX    ORBITAL      OCCUPATION      ENERGY(Ry)        |
    |    1        300           2.00      -5.730193553         |
    |    2        310           6.00      -3.624408600         |
    |    3        400           2.00      -0.364630350         |
    |    4        320           4.00      -0.445702189         |
    |  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       1.000000000     2.00                  |
    |      5     2      -0.445701643     2.20                  |
    |      6     2       0.300000000     2.20                  |


Convergence

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

Precision Convergence (eV)Cutoff energy (rydberg)
low 0.1000 19
high 0.0100 22

Cr_us_pw91_14elec_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 3.6274 -2365.7101 0.0000 DOS FCC 307.9522 (3.5328 A) -20.4039 396.9117
BCC 2.8519 -2366.0732 0.0000 DOS BCC 310.7736 (2.7799 A) 112.6700 184.5886


  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 3.6253 -2365.8734 0.0000 DOS FCC 235.5616 (3.6236 A) -23.6204 307.2290
BCC 2.8505 -2366.2400 0.0000 DOS BCC 243.7167 (2.8491 A) 93.2881 140.6028


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



Additional information