On Jun 21, 2009, at 14:06 , Mehrnaz Anvari wrote: > (Do you mean that the frequency obtained for the same q vector > (0,0,0 in this case) is different if you perform a single q-point > calculation > w.r.t the frequency obtained when that q-point is included in a q- > point grid > (like the 221 you mention). This seems quite improbable to me.)
> Well, I have to say that unfortunately your first assumption is > correct you did something wrong. Remember to re-run the scf calculation, or to save and restore the data file from the scf calculation. The phonon calculation unfortunately overwrites the data file (fixed in the cvs version) Paolo --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
