Why gap vs temperature is not the same as tutorial of MgB2?

General discussion around the EPW software

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

Re: Why gap vs temperature is not the same as tutorial of Mg

Post by hlee »

Dear Prof. Roxana Margine:

Thank you very much for your kindly answer.
But, I still guess that the item (1) in my previous message holds true.

Sincerely,

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

Re: Why gap vs temperature is not the same as tutorial of Mg

Post by hlee »

I see. Prof. Roxana Margine indicated that we have to set epbread to be "true" different from Samuel's suggestion.

In this case, I guess no problem, but I think that there are some duplicated processes which might waste computing time.
Also, to the best of my knowledge, we have to use the same number of pools when reading the previous *.epb* files while we can use the different number of pools when reading *.epmatwe* files, etc. since it is the merged file. This is just my guess. I absolutely don't know well the internal structure of EPW.

I mentioned that there might be some problem with missing information such as bg, etc. if we have to set epbread to be "false" and epwread to be "true..

Very sorry for inconveniences.

Sincerely,

Hyungjun Lee
sponce
Site Admin
Posts: 616
Joined: Wed Jan 13, 2016 7:25 pm
Affiliation: EPFL

Re: Why gap vs temperature is not the same as tutorial of Mg

Post by sponce »

Hello Hyungjun Lee,

The info about lattice parameters etc should be read from the "crystal.fmt" file.
I'm not 100% sure it works in the superconducting case. It will indeed work when reading the .epb but then you cannot use different number of cpu which
could indeed be limiting.

I definitely need to spend some time on the superconducting part of EPW !

Best,
Samuel
Prof. Samuel Poncé
Chercheur qualifié F.R.S.-FNRS / Professeur UCLouvain
Institute of Condensed Matter and Nanosciences
UCLouvain, Belgium
Web: https://www.samuelponce.com
hlee
Posts: 415
Joined: Thu Aug 03, 2017 12:24 pm
Affiliation: The University of Texas at Austin

Re: Why gap vs temperature is not the same as tutorial of Mg

Post by hlee »

Dear Samuel:

Thank you very much for your kindly answer.

Sincerely,

Hyungjun Lee
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