Full path : Ru_us_gga_7.3.4.pseudo/Ru_us_gga_7.3.4.pseudo

Atomic Number : 44
Atomic Name ...: Ruthenium

Experimental Crystal Structure :{'c/a': 1.5840000000000001, 'LatticeConstant': 2.7000000000000002, 'Symmetry': 'HCP'}

Exchange-Correlation Functional : PW91

All calculations using dacapo version : $Name: dacapo-2-7 $ ($Date: 2002/04/29


General information for pseudo-potential

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

    |        pseudo potential version   7   3   4              |
    |  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 =  -49.684008489 Ry                       |
    |  Self consistent all electron atomic config:             |
    |  INDEX    ORBITAL      OCCUPATION      ENERGY(Ry)        |
    |    1        420           7.00      -0.386286692         |
    |    2        500           1.00      -0.315760470         |
    |    3        510           0.00      -0.071554530         |
    |  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) =  2.40 a.u.|
    |  Partial wave set for generating the pseudopot:          |
    |    IBETA   L        EPSILON(Ry)   RCUT(a.u.)             |
    |      1     0      -0.800000000     2.40                  |
    |      2     0       0.600000000     2.40                  |
    |      3     2      -0.386285846     2.00                  |
    |      4     2       0.200000000     2.00                  |


Convergence

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

Ru_us_gga_7.3.4.pseudo_convergence.gif

  1. Energy Plot


Bulk crystals

All calculations non spin-polarized.

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


Calculations using precision: low

Crystal a0 (A)e0 (eV/atom)Magn. Moment(Bohr Magneton)Density Of States PlotB (Mbar)C44 (Mbar)C12 (Mbar)
HCP 2.7476 -685.0979 0.0000 DOS HCP 0.0000 (0.0000 A) 0.0000 0.0000
FCC 3.8473 -684.9892 0.0000 DOS FCC 349.3908 (3.8249 A) 272.5294 255.7918


  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)
HCP 2.7492 -685.1563 0.0000 DOS HCP 0.0000 (0.0000 A) 0.0000 0.0000
FCC 3.8506 -685.0481 0.0000 DOS FCC 314.8764 (3.8549 A) 242.0812 230.3522


  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