[Pw_forum] Error in q2r.x

[Alcantara Ortigoza, Marisol]

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 

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy
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