[Pw_forum] about Tc calculation
Thomas Brumme
thomas.brumme at uni-leipzig.de
Wed Nov 29 09:50:02 CET 2017
Dear Surender,
I'm not an expert and I can only guess, but I think that this passage
from the user manual might be important for you:
The electron-phonon coefficients are calculated using several
values of Gaussian broadening (see PHonon/PH/elphon.f90) because this
quickly
shows whether results are converged or not with respect to the
k-point grid and Gaussian broadening.
So, the same number of broadenings is then used to calculate Tc and in
principle these values of Tc shouldn't change to much if your k- and
q-point grids are fine enough... Yet, I can't remember where one sets
the nsig parameter.
Can you please provide your input and the relevant output of the
different Tc?
Regards
Thomas
On 29.11.2017 05:04, surender at iitk.ac.in wrote:
> Dear all,
>
> I have calculated Tc for my binary systems for that I performed lambda.x
> and I got 10 values in lambda.out file.
> Now my question is which value of Tc I should take out of 10 values.
>
> Thank you in advance.
>
> Regards
> Surender
> IIT Kanpur
> INDIA
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--
Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Leipzig University
Phillipp-Rosenthal-Strasse 31
04103 Leipzig
Tel: +49 (0)341 97 36456
email: thomas.brumme at uni-leipzig.de
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