[Pw_forum] q not allowed when running q2r.x

[Peng Tao]

We meet the same problem. Could anyone give some advice?


> -----Original Messages-----
> From: "\"Alejandro Rébola\"" <arebol2 at uic.edu>
> Sent Time: Monday, July 16, 2012
> To: pw_forum at pwscf.org
> Cc: 
> Subject: [Pw_forum] q not allowed when running q2r.x
> 
> 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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--
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PH.D. candidate Peng Tao 
Magnetism and Magnetic Materials Division
National Laboratory for Material Science
Institute of Metal Research, Chinese Academy of Sciences
Phone  +86-024-83978751
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