unknown error after wannierization job

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plasmon
Posts: 16
Joined: Tue Jun 13, 2017 2:54 am
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unknown error after wannierization job

Post 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
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error.tar.gz
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hpaudya1
Posts: 191
Joined: Tue Mar 21, 2017 7:11 pm
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Re: unknown error after wannierization job

Post 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

hlee
Posts: 415
Joined: Thu Aug 03, 2017 12:24 pm
Affiliation: The University of Texas at Austin

Re: unknown error after wannierization job

Post 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

plasmon
Posts: 16
Joined: Tue Jun 13, 2017 2:54 am
Affiliation:

Re: unknown error after wannierization job

Post 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

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