Lead
version 1
  • Pb param
  • Pb OPIUM report file
  • Pb psp in abinit (fhi) format
  • tests 1
  • Calculation for bulk (fcc):
  • Pb abinit infile
    Pb abinit outfile
    Pb Energy vs. Volume Plot
    Experimental Lattice Constant: 4.95 Å
    Lattice Constant Error:-1.145 %
    Volume Error: -4.0003 %
    Experimental Bulk Modulus: 0.430 N/m2
    Bulk Modulus Error: 19.534 %

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