[Pw_forum] q not allowed

Ezad Shojaee ezadshojaee at hotmail.com
Wed Jan 31 09:32:18 CET 2007


hi
trying phonon calculation, i used a small grid (331). but using q2r.x, the 
code has given " q not allowed"
in the archive i saw this:
>there is a mismatch between what the q2r.x code thinks q-points should be, 
>and what you provided.
what should i do? so i have to forget this grid? how should i choose the 
grid not to have this error?
my case is base-centered tetragonal
thanx

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