A minor error in pw2wan90epw.f90

[jaemolihm]

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: Select all

ALLOCATE ( qb(nkb, nkb, ntyp, nbt) )

However, it should be

Code: Select all

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

[roxana]

Hi Jae-Mo,

Thanks for reporting this minor bug.

Best,
Roxana

[sponce]

Dear Jae-Mo Lihm,

Thanks for reporting.
I have made a PR:

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

Best,
Samuel