Iron
version 1
  • Fe param
  • Fe OPIUM report file
  • Fe psp in abinit (fhi) format
    		•  tests 1
  • Calculation for bulk (fcc):
    • Fe infile
    Fe outfile
    Fe Energy vs. Volume Plot
    Experimental Lattice Constant: 2.87 Å
    Lattice Constant Error:-1.088 %
    Volume Error: -3.335 %
    Experimental Bulk Modulus: 1.683 N/m2
    Bulk Modulus Error: 43.439 %

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