Zirconium
version 1
  • Zr param
  • Zr OPIUM report file
  • Zr psp in abinit (fhi) format
    		•  tests 1
  • Calculation for bulk (hcp):
    • Zr abinit infile
    Zr abinit outfile
    Zr Energy vs. Volume Plot
    Experimental Lattice Constant: 3.23, 5.15 Å
    Lattice Constant Error:-2.182, -2.184 %
    Volume Error: -6.004 %
    Experimental Bulk Modulus: 0.833 N/m2
    Bulk Modulus Error: 0.963 %

    Back to Table