[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
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