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Hartree-Fock

Elk Users
Vlcek
2013-02-07
2013-06-11
  • Vlcek
    Vlcek
    2013-02-07

    Dear all!

    I would like to ask about the GS Hartree-Fock run (task 5). In the examples folder one can find input files for silicon bulk and the same calculation using Hartree-Fock correction. I ran both examples and (naively) expected the bandgap to be wider in the HF calculation, but that is not true.

    Is it because the calculations are not fully converged (I have even tried to increase nempty in HF calculation without any "success")?

    Or, is this the correct result and my expectations were false?

    Thank you very much!