Barium
version 1
  • Ba param
  • Ba OPIUM report file
  • Ba psp in abinit (fhi) format
  • tests 1
  • Calculation for bulk (fcc):
  • Ba abinit infile
    Ba abinit outfile
    Ba Energy vs. Volume Plot
    Experimental Lattice Constant: 5.02 Å
    Lattice Constant Error:-4.967 %
    Volume Error: -13.689 %
    Experimental Bulk Modulus: 0.103 N/m2
    Bulk Modulus Error: 6.069 %

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