Lead
version 4
  • Pb param
  • Pb OPIUM report file
  • Pb psp in abinit (fhi) format
  • tests 4
  • Calculation for bulk (fcc):
  • Pb Input
    Pb Output
    Pb Energy vs. Volume Plot
    Experimental Lattice Constants: 4.95 Å
    Lattice Constant Error: 1.80 %
    Volume Error: 5.5 %
    Experimental Bulk Modulus: 0.430 N/m2
    Bulk Modulus Error: 1.65 %
  • Calculation for PbO:
  • PbO Energy vs. Volume
    PbO Input
    PbO Output
    Experimental Lattice Constants: 3.975, 5.023 Å
    Lattice Constant Error: 1.5, 1.5 %
    version 1
  • Pb param
  • Pb OPIUM report file
  • Pb psp in abinit (fhi) format
  • tests 1
  • Calculation for bulk (fcc):
  • Pb Input
    Pb Output
    Pb Energy vs. Volume Plot
    Lattice Constant Error: 1.914 %
    Volume Error: 6.0003 %
    Bulk Modulus Error: 20.800 %

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