Campos cvs path : dacapo/psp/Zn/PW91/zn_us_gga_7.3.4.pseudo

Atomic Number : 30
Atomic Name ...: Zinc

Experimental Crystal Structure :{'c/a': 1.8560000000000001, 'LatticeConstant': 2.6600000000000001, '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              |
    |  Zn (US f-loc)        Perdew Wang 1991    EXCHANGE-CORR  |
    |  Z(nuclear) =  30.    Z(valence)( 1) =  12.              |
    |  Non linear core correction included: yes                |
    |  Core radius non lin core corr.(RPCOR) =   1.00000   a.u.|
    |  ATOMIC ENERGY = -148.889736003 Ry                       |
    |  Self consistent all electron atomic config:             |
    |  INDEX    ORBITAL      OCCUPATION      ENERGY(Ry)        |
    |    1        320          10.00      -0.912867245         |
    |    2        400           1.00      -0.548881866         |
    |    3        410           1.00      -0.156498702         |
    |  Radii for conservation of augmentation charge moments:  |
    |  RINNER(a.u.) =   1.0000  1.0000  1.0000  1.0000  1.0000                    |
    |  (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) =    681     |
    |  Pseudiz. radius for the local pspot (RCLOC) =  1.95 a.u.|
    |  Partial wave set for generating the pseudopot:          |
    |    IBETA   L        EPSILON(Ry)   RCUT(a.u.)             |
    |      1     0      -0.912867829     2.00                  |
    |      2     0       0.000000000     2.00                  |
    |      3     1      -0.548878262     2.10                  |
    |      4     1      -0.156499297     2.10                  |
    |      5     2      -0.912867829     2.00                  |
    |      6     2      -1.800000000     2.00                  |


Convergence

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

Precision Convergence (eV)Cutoff energy (rydberg)
low 0.1000 24
high 0.0100 26

zn_us_gga_7.3.4.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 2.6642 -2031.9327 0.0000 DOS HCP 0.0000 (0.0000 A) 0.0000 0.0000
FCC 3.9320 -2031.9179 0.0000 DOS FCC 77.9326 (3.8898 A) -1.9917 56.2224
BCC 3.1324 -2031.8486 0.0000 DOS BCC 73.2578 (3.0991 A) -10.7176 85.2392


  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 2.6638 -2031.9459 0.0000 DOS HCP 0.0000 (0.0000 A) 0.0000 0.0000
FCC 3.9313 -2031.9309 0.0000 DOS FCC 69.3930 (3.9262 A) -3.7172 49.4735
BCC 3.1319 -2031.8615 0.0000 DOS BCC 64.3656 (3.1291 A) -14.9638 74.7444


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



Additional information

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