Ruthenium
version 3
  • Ru param
  • Ru OPIUM report file
  • Ru psp in abinit (fhi) format
  • tests 3
  • Calculation for bulk (hcp):
  • Ru Energy vs. Volume Plot
    Experimental Lattice Constant: 2.71, 4.28 Å
    Lattice Constant Error: -0.884, -0.886 %
    Volume Error: 2.498 %
    Experimental Bulk Modulus: 3.208 N/m2
    Bulk Modulus Error: 3.605 %
    version 2
  • Ru param
  • Ru OPIUM report file
  • Ru psp in abinit (fhi) format
  • tests 2
    Ru infile
    Ru outfile
    Ru Energy vs. Volume Plot
    Lattice Constant Error: -0.5100, -0.5123 %
    Volume Error: -2.503 %
    Bulk Modulus Error: 7.249 %
    version 1
  • Ru param
  • Ru OPIUM report file
  • Ru psp in abinit (fhi) format
  • tests 1
    Ru infile
    Ru outfile
    Ru Energy vs. Volume Plot
    Lattice Constant Error: -2.716, -2.718 %
    Volume Error: -6.000 %
    Bulk Modulus Error: 30.992 %

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