Zirconium
version 1
  • Zr param
  • Zr OPIUM report file
  • Zr psp in abinit (fhi) format
  • tests 1
  • Calculation for bulk (hcp):
  • Zr infile
    Zr outfile
    Zr Energy vs. Volume Plot
    Experimental Lattice Constant: 3.23, 5.15 Å
    Lattice Constant Error:0.340557, 0.310680 %
    Volume Error: 1.0003 %
    Experimental Bulk Modulus: 0.833 N/m2
    Bulk Modulus Error: 16.894 %

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