Full path : dacapo/psp/Cr/PZ/Cr_us_pz_14elec.pseudo

Atomic Number : 24
Atomic Name ...: Chromium

Experimental Crystal Structure :{'Symmetry': 'BCC', 'LatticeConstant': 2.88}

Exchange-Correlation Functional : PZ


General information for pseudo-potential

    |        pseudo potential version   7   3   2              |
    |  chromium                  CEPERLEY-ALDER 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 = -173.573160189 Ry                       |
    |  Self consistent all electron atomic config:             |
    |  INDEX    ORBITAL      OCCUPATION      ENERGY(Ry)        |
    |    1        300           2.00      -5.697556744         |
    |    2        310           6.00      -3.614074573         |
    |    3        400           2.00      -0.373317430         |
    |    4        320           4.00      -0.457258282         |
    |  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      -5.697558968     1.80                  |
    |      2     0      -0.373318929     1.80                  |
    |      3     1      -3.614075292     2.00                  |
    |      4     1       0.300000000     2.00                  |
    |      5     2      -0.457257612     2.20                  |
    |      6     2       0.300000000     2.20                  |


Additional information

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