On Tuesday 11 July 2006 10:59, Ezad Shojaee wrote: > i have made a phonon calculation with a small grid (221) [...] > when i want to calculate the IFC's in the real space with q2r.x , > there is no dielectric tensor
this is normal, if you do not explicitly require its calculation by ph.x (epsil=.true.) > & i have this error too : > from init : error # 1 > q not allowed there is a mismatch between what the q2r.x code thinks q-points should be, and what you provided. It is sufficient that a coordinate differs by 10^-5 from what it should be to get this error. Please check what you used as q-points Paolo -- Paolo Giannozzi Phone: +39/050-509876 DEMOCRITOS and SNS Fax: +39/050-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy