Full path : dacapo/psp/Ga/PBE/ga_pbe_us_13elec.pseudo

Atomic Number : 31
Atomic Name ...: Gallium

Experimental Crystal Structure :{'Symmetry': 'Orthorhombic', 'b/a': 1.001, 'LatticeConstant': 4.51, 'c/a': 1.695}

Exchange-Correlation Functional : PBE


General information for pseudo-potential

    |        pseudo potential version   7   3   2              |
    |  gallium  (14elec)         SLATER X-ALPHA EXCHANGE-CORR  |
    |  Z(nuclear) =  31.    Z(valence)\( 1\) =  13.              |
    |  Non linear core correction included: yes                |
    |  Core radius non lin core corr.(RPCOR) =   1.00000   a.u.|
    |  ATOMIC ENERGY = -177.696896432 Ry                       |
    |  Self consistent all electron atomic config:             |
    |  INDEX    ORBITAL      OCCUPATION      ENERGY(Ry)        |
    |    1        320          10.00      -1.407854949         |
    |    2        400           2.00      -0.657707377         |
    |    3        410           1.00      -0.189581909         |
    |  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) =    621     |
    |  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      -1.407854867     2.20                  |
    |      2     0      -0.189572556     2.20                  |
    |      3     1      -0.657700425     1.80                  |
    |      4     1       1.000000000     1.80                  |
    |      5     2      -1.407854867     2.20                  |
    |      6     2      -1.000000000     2.20                  |


Additional information

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