[Pw_forum] PW/tools/kpoints.f90 Modified for Negative ibrav

Isaiah Moses imoses87 at gmail.com
Tue Jul 18 18:01:43 CEST 2017

Dear users,

In modifying PW/tools/kpoints.f90 to be able to generate q-points for my
structure with ibrav = -12, I noticed the difference in defining ibrav = 12
and ibrav = -12 lattice is while the former needs celldm(4) = cos(ab) the
latter requires celldm(5) = cos(ac).

For that reason I replaced the celldm(4) of ibrav=12 in the code with
celldm(5) so I can still input 12 ( while in actual sense that takes care
of ibrav = -12).

With that modification I expect my kpoints.x to generate correct q-points
for my structure.

I am however getting 36 q-points instead of 62 points in my ph.out file.

Any assistance in resolving this shall be greatly appreciated.

Kind regards,

Isaiah Abu Moses
Graduate Student,
Physics Department,
University of Ibadan,
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