[Pw_forum] Error in q2r.x

[Stefano de Gironcoli]

Dear Marisol,

I fixed the problem with ibrav=0 in the ph.x -> q2r.x -> matdyn.x chain. 
I did it in the CVS version.
Could you please try it ?

Everybody:
please report any additional mis-behaviour using ibrav=0 .
I think I did not introduce any new bug ... but you never know

stefano


On Fri, 2 Dec 2005, Stefano de Gironcoli wrote:

> Hi,
>
> q2r does not work properly with ibrav=0, actually does not work at all.
> Somehow, information on lattice_parameters are not written in the 
dynmat 
> files and then q2r (but probably other codes reading dynmat files) does not 
> work properly with ibrav=0
>
> Thanks for pointing out this problem. We'll fix it.
>
> stefano
>
>
> On Fri, 2 Dec 2005, Alcantara Ortigoza, Marisol wrote:
>
>> Thanks for replying. I specified a q-grid: (nr1=2, nr2=2, nr3=1) in the
>> input file of q2r. It was supposed to read the dynamical matices from 3
>> "dyn" files, one containg q = (0,0,0), other containing q=(0.5,-0.5,0)
>> and q=(0.5,0.5,0) , and the last one containing q=(1,0,0). Thank you.
>> Marisol.
>> 
>> -----Original Message-----
>> From: pw_forum-admin at pwscf.org [mailto:pw_forum-admin at pwscf.org] On
>> Behalf Of Paolo Giannozzi
>> Sent: Thursday, December 01, 2005 3:56 AM
>> To: pw_forum at pwscf.org
>> Subject: Re: [Pw_forum] Error in q2r.x
>> 
>> 
>> On Wednesday 30 November 2005 20:59, Alcantara Ortigoza, Marisol wrote:
>> 
>>>>     from init : error #         1
>>>>      nc already filled: wrong q grid or wrong nr
>> 
>> did you use the manual procedure (i.e. one q at the time) or the
>> "automatic" one (i.e. specifying a q-grid and calculating all q's at the
>> same time)? In the former case, verify if you have correctly passed the
>> grid: 2,2,1, in the input of q2r.x.
>> 
>> Paolo
>> 
>> 
>
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