[Pw_forum] frequency in gamma point

[Paolo Giannozzi]

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