Strontium
version 1
  • Sr param
  • Sr OPIUM report file
  • Sr psp in abinit (fhi) format
  • tests 1
  • Calculation for bulk (fcc):
  • Sr infile
    Sr outfile
    Sr Energy vs. Volume Plot
    Experimental Lattice Constant: 6.08 Å
    Lattice Constant Error:-0.974 %
    Volume Error: -2.9987 %
    Experimental Bulk Modulus: 0.116 N/m2
    Bulk Modulus Error: 4.5072 %

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