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I wanted to calculate the HSEO6 crystal lattice parameter. From which stage of the PBE calculation do I copy the WAVECAR? Is it after relax or scf?

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You can do it at any stage. You don’t even have to do a PBE calculation first. It can help to do a PBE calculation so you can get a converged charge density to help speed up the first HSE scf cycle, but you don’t have to do this.

If you already have a PBE calculation that you’ve done, then you can use its output to start the HSE calculation, otherwise you can try the HSE calculation, and if the first scf cycle is much too slow, you can try starting off with a PBE calculation.

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  • $\begingroup$ So can I optimize the structure with HSE06 and do relax, scf, dos steps like PBE? $\endgroup$ Nov 13, 2022 at 11:52
  • $\begingroup$ Yes, although usually you don’t do an nscf DOS calculation with HSE $\endgroup$
    – AGS
    Nov 14, 2022 at 1:45

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