[Pw_forum] Error in q2r.x

[Alcantara Ortigoza, Marisol]

Dear Stefano,

I'm trying to test the new executable files but now I get errors while
reading my "dyn" files : "wrong data read". Does that mean that the
format have changed so I have to repeat the whole thing (I mean, the
scf, ncsf, and the three q-points phonon calculations)?

Thank you very much.
Marisol.

-----Original Message-----
From: pw_forum-admin at pwscf.org [mailto:pw_forum-admin at pwscf.org] On
Behalf Of Stefano de Gironcoli
Sent: Friday, December 02, 2005 9:05 AM
To: pw_forum at pwscf.org
Subject: RE: [Pw_forum] Error in q2r.x



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
>> 
>> 
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum
>

_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum