Rhenium
version 1
  • Re param
  • Re OPIUM report file
  • Re psp in abinit (fhi) format
  • tests 1
  • Calculation for bulk (bcc):
  • Re abinit infile
    Re abinit outfile
    Re Energy vs. Volume Plot
    Experimental Lattice Constant: 2.76, 4.46 Å
    Lattice Constant Error:0.586, 0.592 %
    Volume Error: 1.563 %
    Experimental Bulk Modulus: 3.72 N/m2
    Bulk Modulus Error: -1.821 %

    Back to Table