[Pw_forum] Problem with ph.x code after a vc-relax scf run

[Paolo Giannozzi]

On Fri, 2014-07-18 at 16:30 +0200, Paolo Giannozzi wrote:
> On Thu, 2014-07-17 at 22:09 -0400, Cameron Foss wrote:
> 
> > "Error in routine phq_readin (1):
> > The phonon code is not working after vc-relax"
> 
> I suspect that it is an obsolete check. You may verify it by commenting
> out the line in PHonon/PH/phq_readin.f90 that issues this error and
> performing the phonon calculation after a variable-cell optimization

actually: you can perform a phonon calculation at the end of a
variable-cell optimization, only if this performs a final scf 
run in which the plane-wave basis set is recomputed for the
final cell. In that case, you should not get an error message.

Paolo
-- 
 Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
 Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
 Phone +39-0432-558216, fax +39-0432-558222