Full path : dacapo/psp/Te/PW91/te_tm.pseudo

Atomic Number : 52
Atomic Name ...: Tellurium

Experimental Crystal Structure :{'Symmetry': 'HCP', 'LatticeConstant': 4.45, 'c/a': 1.33}

Exchange-Correlation Functional : PW91


General information for pseudo-potential

    |        pseudo potential version   7   0   0              |
    |  Te (d-loc)           Perdew Wang 1991    EXCHANGE-CORR  |
    |  Z(nuclear) =  52.    Z(valence)\( 1\) =  16.              |
    |  Non linear core correction included: yes                |
    |  Core radius non lin core corr.(RPCOR) =   1.50000   a.u.|
    |  ATOMIC ENERGY = -195.799545487 Ry                       |
    |  Self consistent all electron atomic config:             |
    |  INDEX    ORBITAL      OCCUPATION      ENERGY(Ry)        |
    |    1        420          10.00      -3.064498127         |
    |    2        500           2.00      -1.115820885         |
    |    3        510           4.00      -0.441108258         |
    |  Radii for conservation of augmentation charge moments:  |
    |  RINNER(a.u.) =   1.1000  1.1000  1.1000  1.1000  1.1000                    |
    |  (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) =    731     |
    |  Pseudiz. radius for the local pspot (RCLOC) =  2.20 a.u.|
    |  Partial wave set for generating the pseudopot:          |
    |    IBETA   L        EPSILON(Ry)   RCUT(a.u.)             |
    |      1     0      -1.115817162     1.80                  |
    |      2     1      -0.441106711     2.00                  |
    |      3     2      -3.064500454     2.20                  |


Additional information

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