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.
ultrasoft pseudo potentials supported from EPW v5.1 on?
Moderator: stiwari
Re: ultrasoft pseudo potentials supported from EPW v5.1 on?
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
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
Associate Professor
Department of Physics, Applied Physics and Astronomy
Binghamton University, State University of New York
Re: ultrasoft pseudo potentials supported from EPW v5.1 on?
Dear MaxS,
Thanks for noticing those 4 comments lines.
I removed them (indeed leftover).
EPW 5.0 does not support USPP.
Best wishes,
Samuel
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
Chercheur qualifié F.R.S.-FNRS / Professeur UCLouvain
Institute of Condensed Matter and Nanosciences
UCLouvain, Belgium
Web: https://www.samuelponce.com