[QE-developers] Bug in PP/src/pw2bgw.f90

Bradford Barker bbarker6 at ucmerced.edu
Fri Jan 24 23:18:31 CET 2020

Hello Paolo,

I believe I am in error with that comment. In the specific case of hybrid-functionals, the issue is with the "VXC" and "vxc.dat" routines, not the charge-density. In the past, and it may still be the case, there were two routines to calculate the "vxc.dat" file, one using integrals in G-space, one using integrals in R-space. This doesn't have any bearing on the charge-density portion of the code.

Bradford A. Barker,
University of California, Merced.

On Fri, Jan 24, 2020 at 12:22 AM Paolo Giannozzi <p.giannozzi at gmail.com<mailto:p.giannozzi at gmail.com>> wrote:
Thank you for reporting this problem. Will be fixed very soon.

(with "only_r" as an option to be specified by the user, and only used in special cases such as when using hybrid functionals, etc.).

not sure what you mean here: is the file required by pw2bgw different for different cases?

Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

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