Titanium
version 2
  • Ti param
  • Ti OPIUM report file
  • Ti psp in abinit (fhi) format
    		•  tests 2
  • Calculation for bulk (hcp):
    • Ti Energy vs. Volume Plot
    Experimental Lattice Constants: 2.95, 4.68 Å
    Lattice Constant Error: 0.09, 0.15 %
    Volume Error: 0.03 %
    Experimental Bulk Modulus: 1.051 N/m2
    Bulk Modulus Error: 11.2 %
  • Calculation for TiO2(rutile):
    • TiO2 Energy vs. Volume
    TiO2 Input
    TiO2 Output
    Experimental Lattice Constants: 4.594, 2.958 Å
    Lattice Constant Error: 0.9, 0.9 %
    Experimental Bulk Modulus: 2.16 N/m2
    Bulk Modulus Error: 8.9%
    version 1
  • Ti param
  • Ti OPIUM report file
  • Ti psp in abinit (fhi) format
    		•

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