Scandium
version 1
  • Sc param
  • Sc OPIUM report file
  • Sc psp in abinit (fhi) format
  • tests 1
  • Calculation for bulk (fcc):
  • Sc abinit infile
    Sc abinit outfile
    Sc Energy vs. Volume Plot
    Experimental Lattice Constant: 3.31, 5.27 Å
    Lattice Constant Error:-1.853, -1.856 %
    Experimental Bulk Modulus: 0.435 N/m2
    Bulk Modulus Error: 37.052 %

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