Campos cvs path : dacapo/psp/Pd/PW91/pd_us_gga.pseudo

Atomic Number : 46
Atomic Name ...: Palladium

Experimental Crystal Structure :{'LatticeConstant': 3.8900000000000001, 'Symmetry': 'FCC'}

Exchange-Correlation Functional : PW91


Download

Pseudopotential in binary format can be found here .


General information for pseudo-potential

    |        pseudo potential version   7   0   0              |
    |  pd                   Perdew Wang 1991    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 =  -77.414992519 Ry                       |
    |  Self consistent all electron atomic config:             |
    |  INDEX    ORBITAL      OCCUPATION      ENERGY(Ry)        |
    |    1        420           9.00      -0.495783295         |
    |    2        500           1.00      -0.324238974         |
    |    3        510           0.00      -0.063178060         |
    |  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      -0.324238262     2.24                  |
    |      2     2      -0.495782521     1.75                  |
    |      3     2       0.200000000     1.75                  |


Convergence

All calculations using dacapo version : $Name: $ ($Date: 2002/04/29

Precision Convergence (eV)Cutoff energy (rydberg)
low 0.1000 26
high 0.0100 60

pd_us_gga.pseudo_convergence.gif

  1. Energy Plot


Bulk crystals

All calculations non spin-polarized.


Calculations using precision: low

Crystal a0 (A)e0 (eV/atom)Magn. Moment(Bohr Magneton)Density Of States PlotB (Mbar)C44 (Mbar)C12 (Mbar)
FCC 3.9883 -1058.3229 0.0000 DOS FCC 175.4445 (3.9695 A) 89.4155 152.5572
BCC 3.1730 -1058.2520 0.0000 DOS BCC 179.6804 (3.1613 A) 111.0670 191.2676


  1. Energy vs. volume
  2. Magnetic Moment vs. volume


Calculations using precision: high

Crystal a0 (A)e0 (eV/atom)Magn. Moment(Bohr Magneton)Density Of States PlotB (Mbar)C44 (Mbar)C12 (Mbar)
FCC 3.9884 -1058.4023 0.0000 DOS FCC 167.3367 (3.9901 A) 83.7379 145.4876
BCC 3.1737 -1058.3290 0.0000 DOS BCC 161.4499 (3.1773 A) 103.7805 172.9456


  1. Energy vs. volume
  2. Magnetic Moment vs. volume



Additional information