Full path : dacapo/psp/Ru/PW91/Ru_us_gga.pseudo

Atomic Number : 44
Atomic Name ...: Ruthenium

Experimental Crystal Structure :{'Symmetry': 'HCP', 'LatticeConstant': 2.7, 'c/a': 1.584}

Exchange-Correlation Functional : PW91

All calculations using dacapo version : $Name: $ ($Date: 2001/08/01


General information for pseudo-potential

Parameters for generating the pseudo-potential can be found in the cvs parameter file

    |        pseudo potential version   7   0   0              |
    |  rh                   Perdew Wang 1991    EXCHANGE-CORR  |
    |  Z(nuclear) =  44.    Z(valence)\( 1\) =   8.              |
    |  Non linear core correction included: yes                |
    |  Core radius non lin core corr.(RPCOR) =   1.00000   a.u.|
    |  ATOMIC ENERGY =  -49.638175124 Ry                       |
    |  Self consistent all electron atomic config:             |
    |  INDEX    ORBITAL      OCCUPATION      ENERGY(Ry)        |
    |    1        420           7.00      -0.386286861         |
    |    2        500           1.00      -0.315986014         |
    |    3        510           0.00      -0.073117745         |
    |  Radii for conservation of augmentation charge moments:  |
    |  RINNER(a.u.) =   0.9000  0.9000  0.9000  0.9000  0.9000                    |
    |  (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) =    711     |
    |  Pseudiz. radius for the local pspot (RCLOC) =  2.34 a.u.|
    |  Partial wave set for generating the pseudopot:          |
    |    IBETA   L        EPSILON(Ry)   RCUT(a.u.)             |
    |      1     0      -0.800000000     2.34                  |
    |      2     0       0.600000000     2.34                  |
    |      3     2      -0.386285846     1.60                  |
    |      4     2       0.200000000     1.60                  |


Convergence

Precision Convergence (eV)Cutoff energy (rydberg)
low 0.1000 28
high 0.0100 50

Ru_us_gga.pseudo_convergence.gif

  1. Energy Plot


Bulk crystals

All calculations using precision: low
All calculations non spin-polarized.

Python script for each calculation can be found using the link in the Crystal column

Crystal a0 (A)e0 (eV/atom)B (Mbar)Magn. Moment(Bohr Magneton)Density Of States Plot
HCP 2.7422 -684.5578 4.5628 0.0000 DOS HCP
FCC 3.8445 -684.4503 0.8226 0.0000 DOS FCC
BCC 3.0795 -683.9476 1.5166 0.0000 DOS BCC


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


Additional information

Additional information for the pseudo-potential can be found in the cvs text file