Campos cvs path : dacapo/psp/W/PW91/W_us_pw91_6elec.pseudo

Atomic Number : 74
Atomic Name ...: Tungsten

Experimental Crystal Structure :{'LatticeConstant': 3.1600000000000001, 'Symmetry': 'BCC'}

Exchange-Correlation Functional : PW91


Download

Pseudopotential in binary format can be found here .


General information for pseudo-potential

    |        pseudo potential version   7   3   2              |
    |  Tungsten_ex_4.0      Perdew Wang 1991    EXCHANGE-CORR  |
    |  Z(nuclear) =  74.    Z(valence)( 1) =   6.              |
    |  Non linear core correction included: yes                |
    |  Core radius non lin core corr.(RPCOR) =   1.40000   a.u.|
    |  ATOMIC ENERGY =  -45.437099974 Ry                       |
    |  Self consistent all electron atomic config:             |
    |  INDEX    ORBITAL      OCCUPATION      ENERGY(Ry)        |
    |    1        520           4.00      -0.333410059         |
    |    2        600           2.00      -0.423858047         |
    |    3        610           0.00      -0.103626525         |
    |  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) =    679     |
    |  Pseudiz. radius for the local pspot (RCLOC) =  2.60 a.u.|
    |  Partial wave set for generating the pseudopot:          |
    |    IBETA   L        EPSILON(Ry)   RCUT(a.u.)             |
    |      1     0      -0.333410050     2.80                  |
    |      2     0       0.500000000     2.80                  |
    |      3     1      -0.423854152     3.00                  |
    |      4     1       0.500000000     3.00                  |
    |      5     2      -0.333410050     2.60                  |
    |      6     2      -0.423854152     2.60                  |


Convergence

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

Precision Convergence (eV)Cutoff energy (rydberg)
low 0.1000 19
high 0.0100 34

W_us_pw91_6elec.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)
BCC 3.1816 -629.4989 0.0000 DOS BCC 300.0456 (3.1820 A) 135.5669 203.2613


  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 4.0364 -629.0767 0.0000 DOS FCC 278.0791 (4.0431 A) -59.9369 354.8253
BCC 3.1807 -629.5485 0.0000 DOS BCC 295.5439 (3.1869 A) 130.6161 199.1564


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



Additional information