Full path : dacapo/psp/Zr/PW91/Zr_us_cc_pw91.pseudo

Atomic Number : 40
Atomic Name ...: Zirconium

Experimental Crystal Structure :{'Symmetry': 'HCP', 'LatticeConstant': 3.23, 'c/a': 1.593}

Exchange-Correlation Functional : PW91

All calculations using dacapo version : $Name: $ ($Date: 2001/08/01


General information for pseudo-potential

Parameters for generating the pseudo-potential can be found in the cvs parameter file

    |        pseudo potential version   7   3   2              |
    |  zirconium_4.0        Perdew Wang 1991    EXCHANGE-CORR  |
    |  Z(nuclear) =  40.    Z(valence)\( 1\) =  12.              |
    |  Non linear core correction included: yes                |
    |  Core radius non lin core corr.(RPCOR) =   1.20000   a.u.|
    |  ATOMIC ENERGY =  -98.740483246 Ry                       |
    |  Self consistent all electron atomic config:             |
    |  INDEX    ORBITAL      OCCUPATION      ENERGY(Ry)        |
    |    1        400           2.00      -4.009533776         |
    |    2        410           6.00      -2.388831709         |
    |    3        420           2.00      -0.267602864         |
    |    4        500           2.00      -0.329592112         |
    |    5        510           0.00      -0.110702807         |
    |  Radii for conservation of augmentation charge moments:  |
    |  RINNER(a.u.) =   1.2000  1.2000  1.2000  1.2000  1.2000                    |
    |  (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) =    625     |
    |  Pseudiz. radius for the local pspot (RCLOC) =  1.80 a.u.|
    |  Partial wave set for generating the pseudopot:          |
    |    IBETA   L        EPSILON(Ry)   RCUT(a.u.)             |
    |      1     0      -4.009533412     1.80                  |
    |      2     0      -0.267602765     1.80                  |
    |      3     1      -2.388829866     2.00                  |
    |      4     1       0.300000000     2.00                  |
    |      5     2      -0.329596197     2.20                  |
    |      6     2       0.300000000     2.20                  |


Convergence

Precision Convergence (eV)Cutoff energy (rydberg)
low 0.1000 26
high 0.0100 50

Zr_us_cc_pw91.pseudo_convergence.gif

  1. Energy Plot


Bulk crystals

All calculations using precision: low
All calculations non spin-polarized.

Python script for each calculation can be found using the link in the Crystal column

Crystal a0 (A)e0 (eV/atom)B (Mbar)Magn. Moment(Bohr Magneton)Density Of States Plot
HCP 3.2313 -1350.6390 1.2787 0.0000 DOS HCP
FCC 4.5210 -1350.6099 0.2254 0.0000 DOS FCC
BCC 3.5747 -1350.5666 0.4369 0.0000 DOS BCC


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


Additional information

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