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unknown error after wannierization job
Posted: Wed Oct 21, 2020 8:16 am
by plasmon
Dear Developers,
Recently I met a problem when using EPW to study 2D materials. I have finished scf-ph-q2r-nscf, and some unknown error takes place after w90. I have attached the in and out files here.Could you please tell me how to fix this problem? Thank you very much!
Best,
Hao Zhang
Re: unknown error after wannierization job
Posted: Wed Oct 21, 2020 1:33 pm
by hpaudya1
Hi Hao,
Can you make sure "dvscf_dir = './save' " contains all the required files? They are prefix.dyn_qXX, prefix.dvscf_qXX, and patterns.XX.xml in prefix.phsave directory.
Best,
Hari Paudyal
Re: unknown error after wannierization job
Posted: Wed Oct 21, 2020 2:39 pm
by hlee
Dear Hao Zhang:
Since you are using EPW v5.3, you should not use nosym=.true. in nscf.in.
Please read carefully the Releases page at
https://docs.epw-code.org/doc/Releases.html .
Additionally, your k and q grids are not commensurate. Please modify the number of grids.
Lastly, although it is not related to your error, please read the post about 2D materials in EPW at
viewtopic.php?f=3&t=1311
Sincerely,
H. Lee
Re: unknown error after wannierization job
Posted: Thu Oct 22, 2020 1:56 am
by plasmon
Thank you very much! It works!
hlee wrote: ↑Wed Oct 21, 2020 2:39 pm
Dear Hao Zhang:
Since you are using EPW v5.3, you should not use nosym=.true. in nscf.in.
Please read carefully the Releases page at
https://docs.epw-code.org/doc/Releases.html .
Additionally, your k and q grids are not commensurate. Please modify the number of grids.
Lastly, although it is not related to your error, please read the post about 2D materials in EPW at
viewtopic.php?f=3&t=1311
Sincerely,
H. Lee