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