Skip to content

"q not allowed" error in q2r.x

I'm trying to do a slab DFPT calculation of Sb thin films; the SCF run and ph.x run work without any errors.

q2r.x stops at the second q-point with
Error in routine init (1): q not allowed

I think this is a bug, somehow q2r.x seems to generate wrong q-points. I attached a zip file containing the dynamical matrix files and q2r.in. ThinFilmDFPT.zip

Edited by Nils Holle