A minor error in pw2wan90epw.f90
Posted: Mon Jul 29, 2019 3:33 am
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
However, it should be
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
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