[Pw_forum] wrong order of k points

[Nguyen Huy Viet]

On Wed, Sep 3, 2008 at 12:30 PM, Paolo Giannozzi <giannozz at democritos.it>wrote:

>
> On Sep 3, 2008, at 10:48 , Munima Bora Sahariah wrote:
>
> >>      from phq_init : error #         1
> >>      wrong order of k points
>
> you either did not perform the intermediate non-scf calculation
> needed for q/=0 (old QE versions), or you did not specify the
> option lnscf=.true. to phonon (new QE versions)
>

q-vector in non-scf and phonon calculations are not the same might be
another possibility.
Viet
-- 
Mr. Viet Huy Nguyen
PhD student, Condensed Matter Theory Sector
SISSA/ISAS Via Beirut 2-4, 34014, Trieste, Italy
Tel: +39 040 3787 492 Fax: +39 040 3787 528
Email: nhviet at sissa.it hviet.nguyen at gmail.com
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20080903/eb1fc6b2/attachment.html>