[Pw_forum] q not allowed when running q2r.x

"Alejandro Rébola" arebol2 at uic.edu
Sun Jul 15 22:27:17 CEST 2012


Dear all,

I'm trying to calculate the phonon dispersion for STO. I ran successfully
the ph.x code for a grid of q points. Then I'm trying to get the force
constants in real space by using the q2r.x code, but I keep getting the
following error:

from init : error #         1
     q not allowed

First I thought it was due to some problem with the recovery mode, my
calculation had been interrupted and then resumed, but then I ran a full
calculation, and I got the same error when running q2r.x. I'm using the
4.3.2 version.
The phonon input card I'm using is:

phonons of STO
 &inputph
  tr2_ph=1.0d-14,
  ldisp=.true.,
  nq1=4, nq2=4, nq3=4
  amass(1)=87.62,
  amass(2)=47.867,
  amass(3)=15.9994,
  epsil=.true.
  prefix='sto',
  fildyn='sto.dyn',
 /

This runs successfully.
The input for the q2r.x code is simply:

&input
   fildyn='sto.dyn', zasr='simple', flfrc='sto.fc'
 /

and then I get the "q not allowed" message.

Does anybody know what the problem could be?

Thank you in advance,

Alejandro






More information about the users mailing list