Iridium
version 3
  • Ir param
  • Ir OPIUM report file
  • Ir psp in abinit (fhi) format
  • tests 3
  • Calculation for bulk (fcc):
  • Ir Energy vs. Volume Plot
    Experimental Lattice Constant: 3.84 Å
    Lattice Constant Error: 0.121 %
    Volume Error: 0.346 %
    Experimental Bulk Modulus: 3.55 N/m2
    Bulk Modulus Error: 3.736 %
    version 2
  • Ir param
  • Ir OPIUM report file
  • Ir psp in abinit (fhi) format
  • tests 2
    Ir infile
    Ir outfile
    Ir Energy vs. Volume Plot
    Lattice Constant Error: 0.0805 %
    Volume Error: 0.1045 %
    Bulk Modulus Error: 3.225 %
    version 1
  • Ir param
  • Ir OPIUM report file
  • Ir psp in abinit (fhi) format
  • tests 1
    Ir infile
    Ir outfile
    Ir Energy vs. Volume Plot
    Lattice Constant Error: -1.451 %
    Volume Error: -5.0003 %
    Bulk Modulus Error: -21.108 %

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