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A minor error in pw2wan90epw.f90 
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Joined: Sat Jul 27, 2019 8:06 am
Posts: 1
University: Seoul National Univ.
Post A minor error in pw2wan90epw.f90
Dear developers,

I would like to report a minor bug in pw2wan90epw.f90, related to the USPP case.

Line 1222 of pw2wan90epw.f90 in the current develop branch in GitLab says
Code:
ALLOCATE ( qb(nkb, nkb, ntyp, nbt) )

However, it should be
Code:
ALLOCATE ( qb(nhm, nhm, ntyp, nbt) )


This bug causes a problem in the called subroutine PW/src/transform_qq_so.f90 , and affects calculations with USPP and spin-orbit coupling.

The corresponding line in PP/src/pw2wannier90.f90 changed some time ago by the following commit: https://gitlab.com/QEF/q-e/commit/6b740520eab157de7892120d6d4d4d99f0018f94.

Sincerely,

Jae-Mo Lihm


Mon Jul 29, 2019 3:33 am
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Joined: Fri Jan 22, 2016 6:48 pm
Posts: 144
University: SUNY-Binghamton
Post Re: A minor error in pw2wan90epw.f90
Hi Jae-Mo,

Thanks for reporting this minor bug.

Best,
Roxana

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


Tue Aug 13, 2019 12:52 pm
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Joined: Wed Jan 13, 2016 7:25 pm
Posts: 576
University: Oxford
Post Re: A minor error in pw2wan90epw.f90
Dear Jae-Mo Lihm,

Thanks for reporting.
I have made a PR:

https://gitlab.com/QEF/q-e/merge_requests/561

Best,
Samuel

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


Tue Aug 13, 2019 1:30 pm
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