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Question on HSE06 in vasp.5.4.4

Posted: Tue Feb 09, 2021 6:03 am
by hong_tang1
Dear vasp master:

I followed vasp manual (vaspwiki) to do HSE06 calculation for a system.
I do PBE first to get the WAVECAR, then do HSE06, I found in this way, the HSE06 run for band structure is difficult to converge.

However, if I first do HSE06 for getting the WAVECAR (with IBRION =-1, of course), then do HSE06 for band structure, it will be very fast to converge. And it looks that the band structure got this way is very reasonable.

So, my question is whether my way to do this is correct or not? since I did not follow the manual to do PBE to get the WAVECAR.

Please let me know, thank you very much.


Re: Question on HSE06 in vasp.5.4.4

Posted: Wed Feb 10, 2021 5:01 pm
by henrique_miranda
Which page in the wiki did you follow?
Could you maybe paste here the link to it?

The recommended procedure to compute the band-structure with HSE is described here: ... Hybrids.29