Full path : dacapo/psp/Pd/PZ/pd_us_lda.pseudo

Atomic Number : 46
Atomic Name ...: Palladium

Experimental Crystal Structure :{'Symmetry': 'FCC', 'LatticeConstant': 3.89}

Exchange-Correlation Functional : PZ


General information for pseudo-potential

    |        pseudo potential version   7   0   0              |
    |  pd                        CEPERLEY-ALDER EXCHANGE-CORR  |
    |  Z(nuclear) =  46.    Z(valence)\( 1\) =  10.              |
    |  Non linear core correction included: yes                |
    |  Core radius non lin core corr.(RPCOR) =   1.10000   a.u.|
    |  ATOMIC ENERGY =  -77.071522534 Ry                       |
    |  Self consistent all electron atomic config:             |
    |  INDEX    ORBITAL      OCCUPATION      ENERGY(Ry)        |
    |    1        420           9.00      -0.507151800         |
    |    2        500           1.00      -0.342442155         |
    |    3        510           0.00      -0.066569832         |
    |  Radii for conservation of augmentation charge moments:  |
    |  RINNER(a.u.) =   0.9000  0.9000  0.9000  0.9000  0.9000                    |
    |  (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) =      3         |
    |  Number of radial gridpts per wave (KKBETA) =    715     |
    |  Pseudiz. radius for the local pspot (RCLOC) =  2.39 a.u.|
    |  Partial wave set for generating the pseudopot:          |
    |    IBETA   L        EPSILON(Ry)   RCUT(a.u.)             |
    |      1     0      -0.342441400     2.24                  |
    |      2     2      -0.507151015     1.75                  |
    |      3     2       0.200000000     1.75                  |


Additional information

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