Calcium
version 2
  • Ca param
  • Ca OPIUM report file
  • Ca psp in abinit (fhi) format
    		•  tests 2
  • Calculation for bulk (fcc):
    • Ca infile
    Ca outfile
    Ca Energy vs. Volume Plot
    Experimental Lattice Constant: 5.58 Å
    Lattice Constant Error: -1.065 %
    Volume Error: -3.025 %
    Experimental Bulk Modulus: 0.152 N/m2
    Bulk Modulus Error: 19.4269 %
    version 1
  • Ca param
  • Ca OPIUM report file
  • Ca psp in abinit (fhi) format
    		•  tests 1
  • Calculation for bulk (fcc):
    • Ca infile
    Ca outfile
    Ca Energy vs. Volume Plot
    Lattice Constant Error: -1.353 %
    Volume Error: -4.031 %
    Bulk Modulus Error: -8.892 %

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