HSE06 calculation cannot converge

[michael_wolloch]

Dear Yujia,

Please provide some input and output files regarding this claim:

With old method, we must turn off symmetry to obtain correct result (sampling all BZ).

As long as SAXIS=001 (default), and MAGMOM is correctly set, I would not expect that you would need to use ISYM=-1, even with the old method. You would have to take care, however, that the weighted k-points you use in your KPOINTS file are generated with respect to the correct magnetic configuration, since this indeed lowers symmetry. This is best done by using the --dry-run option, as discussed above. Then you should be able to add additional k-points with 0 weights and get the correct results.

If you don't, I will have to take another look at what is going on.

Thanks a lot, Michael

[yujia_teng]

Dear Michael,
Yes you are correct. I'm sorry that I used the wrong KPOINTS again and made some wrong statements. After using correct KPOINTS, it works well. So there's no more issue now, just need to correctly follow your guide. The external tools are not always reliable and should be used with care in cases like this.

I attach both files here. One corresponds to my previous wrong statement, and the other is correct KPOINTS.

Best,
Yujia

[michael_wolloch]

Dear Yujia,

Thanks for the quick reply and clarification. I am glad that we have understood everything now. Please give a final confirmation that there are no more questions on this topic from your side so that I can lock the thread.
Cheers, Michael

[yujia_teng]

Dear Michael,
Yes there are no more questions. Thanks very much for the help.

Best,
Yujia