Campos cvs path : dacapo/psp/Zr/PW91/Zr_us_gga.pseudo

Atomic Number : 40
Atomic Name ...: Zirconium

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

Exchange-Correlation Functional : PW91


Download

Pseudopotential in binary format can be found here .

Parameters for generating the pseudo-potential can be found here . This tar-file contains as its only member a tar-file following the general form and naming convention of the Vanderbilt ultra-soft pseudopotential library .


General information for pseudo-potential

    |        pseudo potential version   7   3   4              |
    |  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 =  -98.739976460 Ry                       |
    |  Self consistent all electron atomic config:             |
    |  INDEX    ORBITAL      OCCUPATION      ENERGY(Ry)        |
    |    1        400           2.00      -4.009533749         |
    |    2        410           6.00      -2.388831476         |
    |    3        420           2.00      -0.267602870         |
    |    4        500           2.00      -0.329592134         |
    |    5        510           0.00      -0.110703126         |
    |  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

All calculations using dacapo version : $Name: dacapo-2-7 $ ($Date: 2002/04/29

Precision Convergence (eV)Cutoff energy (rydberg)
low 0.1000 22
high 0.0100 30

Zr_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)
HCP 3.2315 -1350.6510 0.0000 DOS HCP 0.0000 (0.0000 A) 0.0000 0.0000
FCC 4.5225 -1350.6219 0.0000 DOS FCC 93.5400 (4.5083 A) 48.2086 89.1440
BCC 3.5769 -1350.5754 0.0000 DOS BCC 84.3340 (3.5650 A) 33.0150 87.5805


  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)
HCP 3.2320 -1350.6939 0.0000 DOS HCP 0.0000 (0.0000 A) 0.0000 0.0000
FCC 4.5229 -1350.6647 0.0000 DOS FCC 88.5715 (4.5345 A) 46.0963 84.3522
BCC 3.5746 -1350.6203 0.0000 DOS BCC 87.3855 (3.5859 A) 31.6774 90.5194


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



Additional information

Additional information for the pseudo-potential can be found here .