Campos cvs path : dacapo/psp/Kr/PW91/Kr_us_gga.pseudo

Atomic Number : 36
Atomic Name ...: Krypton

Experimental Crystal Structure :{'LatticeConstant': 5.7199999999999998, 'Symmetry': 'FCC'}

Exchange-Correlation Functional : PW91


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Pseudopotential in binary format can be found here .


General information for pseudo-potential

    |        pseudo potential version   7   3   4              |
    |  krypton              Perdew Wang 1991    EXCHANGE-CORR  |
    |  Z(nuclear) =  36.    Z(valence)( 1) =   8.              |
    |  Non linear core correction included: yes                |
    |  Core radius non lin core corr.(RPCOR) =   1.30000   a.u.|
    |  ATOMIC ENERGY =  -48.204275934 Ry                       |
    |  Self consistent all electron atomic config:             |
    |  INDEX    ORBITAL      OCCUPATION      ENERGY(Ry)        |
    |    1        400           2.00      -1.699355371         |
    |    2        410           6.00      -0.683627773         |
    |  Radii for conservation of augmentation charge moments:  |
    |  RINNER(a.u.) =   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) =      4         |
    |  Number of radial gridpts per wave (KKBETA) =    621     |
    |  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      -1.699354654     2.20                  |
    |      2     0      -0.683551651     2.20                  |
    |      3     1      -1.699354654     2.20                  |
    |      4     1       0.500000000     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 12
high 0.0100 22

Kr_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)
FCC 6.3359 -655.8286 0.0000 DOS FCC 0.0000 (0.0000 A) 0.0000 0.0000
BCC 5.0913 -655.8277 0.0000 DOS BCC 0.0000 (0.0000 A) 0.0000 0.0000


  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 6.3440 -655.9003 0.0000 DOS FCC 0.0000 (0.0000 A) 0.0000 0.0000
BCC 5.1646 -655.9005 0.0000 DOS BCC 0.0000 (0.0000 A) 0.0000 0.0000


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



Additional information