Full path : dacapo/psp/Sb/PZ/sb_us_lda.pseudo

Atomic Number : 51
Atomic Name ...: Antimony

Experimental Crystal Structure :{'Alpha': 57.6, 'Symmetry': 'Rhombohedral', 'LatticeConstant': 4.51}

Exchange-Correlation Functional : PZ


General information for pseudo-potential

    |        pseudo potential version   7   3   2              |
    |  antimony                  CEPERLEY-ALDER EXCHANGE-CORR  |
    |  Z(nuclear) =  51.    Z(valence)\( 1\) =  15.              |
    |  Non linear core correction included: yes                |
    |  Core radius non lin core corr.(RPCOR) =   1.00000   a.u.|
    |  ATOMIC ENERGY = -194.599142462 Ry                       |
    |  Self consistent all electron atomic config:             |
    |  INDEX    ORBITAL      OCCUPATION      ENERGY(Ry)        |
    |    1        420          10.00      -2.466032543         |
    |    2        500           2.00      -0.961997797         |
    |    3        510           3.00      -0.367470538         |
    |  Radii for conservation of augmentation charge moments:  |
    |  RINNER(a.u.) =   1.7000  1.7000  1.7000  1.7000  1.7000                    |
    |  (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) =    725     |
    |  Pseudiz. radius for the local pspot (RCLOC) =  2.80 a.u.|
    |  Partial wave set for generating the pseudopot:          |
    |    IBETA   L        EPSILON(Ry)   RCUT(a.u.)             |
    |      1     0      -0.961997165     2.20                  |
    |      2     0      -0.367394095     2.20                  |
    |      3     1      -0.961997165     2.60                  |
    |      4     1       1.000000000     2.60                  |
    |      5     2      -2.466032595     2.60                  |
    |      6     2      -0.367394095     2.60                  |


Additional information

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