[Pw_forum] Inconsistent q-mesh generated by ph.x and q2r.x

Sokseiha Muy sokseiha at mit.edu
Mon Aug 11 21:38:15 CEST 2014

Dear QE users,

I'm using QE/5.0.3 to calculate the phonon dispersion curve of BaF2. I would like to relax the structure so I started the calculation with 'vc-relax' followed by ph.x calculation. Then to obtain the interatomic force constant, I used q2r.x routine, but I got the error message:

>>      from init : error #         1
>>      q not allowed

I thing the reason for this is the incompatibility of q-mesh generated by ph.x and q2r.x as pointed out by Prof. Eyvaz Isaev in his post dated back to August 4 2010. However, he didn't mention how to fix this problem. Does anyone have any idea? Any suggestion or help would be greatly appreciated.
Thank you in advance for your help.

Sokseiha Muy,
Electrochemical Energy Laboratory,
Department of Materials Science and Engineering, MIT.
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