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ultrasoft pseudo potentials supported from EPW v5.1 on? 
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Joined: Thu Jul 26, 2018 8:25 am
Posts: 23
University: Konstanz
Post ultrasoft pseudo potentials supported from EPW v5.1 on?
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.


Fri Mar 08, 2019 10:07 am
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Joined: Fri Jan 22, 2016 6:48 pm
Posts: 117
University: SUNY-Binghamton
Post 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

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Roxana Margine
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Department of Physics, Applied Physics and Astronomy
Binghamton University, State University of New York
PO Box 6000
Binghamton, NY 13902-6000


Wed Mar 13, 2019 12:12 am
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Joined: Wed Jan 13, 2016 7:25 pm
Posts: 572
University: Oxford
Post 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

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Dr. Samuel Poncé
Department of Materials
University of Oxford
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Oxford OX1 3PH, UK


Wed Mar 13, 2019 11:37 am
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