Barium
version 1
  • Ba param
  • Ba OPIUM report file
  • Ba psp in abinit (fhi) format
    		•  tests 1
  • Calculation for bulk (bcc):
    • Ba abinit infile
    Ba abinit outfile
    Ba Energy vs. Volume Plot
    Experimental Lattice Constant: 5.02 Å
    Lattice Constant Error:0.2029 %
    Volume Error: 0.7856 %
    Experimental Bulk Modulus: 0.103 N/m2
    Bulk Modulus Error: -16.9605 %

    Back to Table