ultrasoft pseudo potentials supported from EPW v5.1 on?

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MaxS
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Joined: Thu Jul 26, 2018 8:25 am
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ultrasoft pseudo potentials supported from EPW v5.1 on?

Post by MaxS »

Hello,

I just read in the QE v6.4 change log that EPW now supports USPP. Are there any restrictions when using USPP (e.g. some quantities can't be calculated while others can)?
I noticed that EPW v5.0 doesn't complain if USPP are used. Does it mean that v5.0 already supports USPP?

Btw.: In ephwann:shuffle.f90 right in the beginning (line 21) is says: " !! No ultrasoft now"
I'm confused. Does EPW support USPP or not? ;) Or was this line left there unintentionally? Same statement is also found in createkmap.f90, ephwann_shuffle_mem.f90 and gmap_sym.f90.

roxana
Posts: 172
Joined: Fri Jan 22, 2016 6:48 pm
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Re: ultrasoft pseudo potentials supported from EPW v5.1 on?

Post by roxana »

Hi,

Yes, EPW5.1 supports USPP, but it has not been extensively tested.

The lines "No ultrasoft now" should be removed from all files.

Best,
Roxana
Roxana Margine
Associate Professor
Department of Physics, Applied Physics and Astronomy
Binghamton University, State University of New York

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

Re: ultrasoft pseudo potentials supported from EPW v5.1 on?

Post by sponce »

Dear MaxS,

Thanks for noticing those 4 comments lines.
I removed them (indeed leftover).

EPW 5.0 does not support USPP.

Best wishes,
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

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