Campos cvs path : dacapo/psp/Ni/PW91/Ni_us_gga_7.3.4.pseudo

Atomic Number : 28
Atomic Name ...: Nickel

Experimental Crystal Structure :{'LatticeConstant': 3.52, 'Symmetry': 'FCC'}

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              |
    |  Ni (US s-loc)        Perdew Wang 1991    EXCHANGE-CORR  |
    |  Z(nuclear) =  28.    Z(valence)( 1) =  10.              |
    |  Non linear core correction included: yes                |
    |  Core radius non lin core corr.(RPCOR) =   1.20000   a.u.|
    |  ATOMIC ENERGY =  -95.526208742 Ry                       |
    |  Self consistent all electron atomic config:             |
    |  INDEX    ORBITAL      OCCUPATION      ENERGY(Ry)        |
    |    1        320           8.00      -0.658113779         |
    |    2        400           2.00      -0.419290309         |
    |    3        410           0.00      -0.093958328         |
    |  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) =      3         |
    |  Number of radial gridpts per wave (KKBETA) =    677     |
    |  Pseudiz. radius for the local pspot (RCLOC) =  2.02 a.u.|
    |  Partial wave set for generating the pseudopot:          |
    |    IBETA   L        EPSILON(Ry)   RCUT(a.u.)             |
    |      1     1      -0.093959045     2.23                  |
    |      2     2      -0.658113777     2.00                  |
    |      3     2      -0.093959045     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 22
high 0.0100 26

Ni_us_gga_7.3.4.pseudo_convergence.gif

  1. Energy Plot


Bulk crystals

All calculations 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 3.5246 -1306.7109 0.6349 DOS FCC 255.8687 (3.4563 A) 157.3495 216.7599
BCC 2.8058 -1306.6033 0.5184 DOS BCC 257.1977 (2.7486 A) 176.4632 278.1458


  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 3.5244 -1306.7996 0.6381 DOS FCC 205.1734 (3.5216 A) 127.7066 171.0421
BCC 2.8046 -1306.6919 0.5212 DOS BCC 199.7992 (2.8032 A) 145.5333 218.5422


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



Additional information

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