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Normally when we use PBE-GGA as an approximation we can determine the high symmetry points in x coordinate from the output file of bands.x calculation . But in the case of PBEO we can't run a bands.x calculation.

How can I determine the high symmetry points in this case, please?

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  • $\begingroup$ Please note that PBE0 is a hybrid functional if that helps in any way. $\endgroup$
    – Sha
    Mar 24 at 10:48
  • $\begingroup$ @Sha yes I know but does that help about how to determine high-symmetry points in x coordinate? $\endgroup$
    – Camilla
    Mar 24 at 10:56
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    $\begingroup$ Actually I do not know. I am a CASTEP user. I thought if you could get high symmetry points in the case of PBE, then maybe the hybrid functional procedure is different in QE. I found this related tutorial if it can be of any help to you: christoph-wolf.at/2018/10/10/… $\endgroup$
    – Sha
    Mar 24 at 13:22
  • $\begingroup$ Hi @Camilla, the PBE0 is a hybrid functional. It usually takes time to complete calculation. Did you perform any similar simpler calculations (for example silicon) that ran well? Feel free to share your input files for scf and bands both to give you more ideas to solve your query. $\endgroup$
    – Sak
    May 14 at 23:03

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