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mitsuaki1987 / sctk

Superconducting-Toolkit (SCTK) is a first-principles program package based on density functional theory for superconductors (SCDFT)
https://mitsuaki1987.github.io/sctk/
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Choice of elph_nbnd_min and elph_nbnd_max #8

Closed mitsuaki1987 closed 1 year ago

mitsuaki1987 commented 1 year ago

(2023-05-07 23:29 by probleminelphbnd ) I am a new user of the SCDFT toolkit . I downloaded and successfully executed the code with the input examples. However, I encountered a problem when I tried to study my six atoms system. I am not certain how to define the following variables in epmat.in,

elph_nbnd_min elph_nbnd_max

My system is a metal and has 66 electrons, so I set

elph_nbnd_min = 30 
elph_nbnd_max = 36

However, I got an error from ph.x saying

task # 26 from phq_readin : error # 1 Electron-phonon only for metals

I tried to read the code but still do not understand the cause of this error. Advice is most appreciated.

mitsuaki1987 commented 1 year ago

(2023-05-15 01:34 by mitsuaki1987) Dear probleminelphbnd

Sorry for my late reply.

elph_nbnd_min and elph_nbnd_max can be seen by a program fermi_velocity.x.

From the error Electron-phonon only for metals, you may not use "occupation ="tetrahedra"" in "pw.x" execution just before the ph.x calculation.

Best regards, Mitsuaki Kawamura(ITC, U-Tokyo)