Campos cvs path : dacapo/psp/Ni/PW91/Ni_us_gga.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 .


General information for pseudo-potential

    |        pseudo potential version   7   0   0              |
    |  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 =  -95.488008561 Ry                       |
    |  Self consistent all electron atomic config:             |
    |  INDEX    ORBITAL      OCCUPATION      ENERGY(Ry)        |
    |    1        320           8.00      -0.658113230         |
    |    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) =    711     |
    |  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: $ ($Date: 2002/04/29

Precision Convergence (eV)Cutoff energy (rydberg)
low 0.1000 22
high 0.0100 26

Ni_us_gga.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 3.5248 -1306.2173 0.6349 DOS FCC 235.6474 (3.4730 A) 151.7579 197.5284
BCC 2.8057 -1306.1102 0.5181 DOS BCC 224.1887 (2.7622 A) 167.2760 244.6108


  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 3.5245 -1306.2825 0.6376 DOS FCC 204.1567 (3.5233 A) 126.9601 170.4357
BCC 2.8047 -1306.1750 0.5205 DOS BCC 198.2333 (2.8045 A) 144.4669 216.8654


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



Additional information