[Pw_forum] error in relaxation Fe supercell

[Axel Kohlmeyer]

On Thu, Dec 19, 2013 at 8:06 PM, david Foster <davidfoster751 at yahoo.com> wrote:
> Hi all
>
> One more question: In which subroutine/module overlap of atoms are checked?


find ./ -name \*.f90 -print | xargs grep overlap  | grep atoms

>
>
> Regards
>
> David Foster
>
> Ph.D. Student of Chemistry
>
> --------------------------------------------
> On Thu, 12/19/13, david <davidfoster751 at yahoo.com> wrote:
>
>  Subject: [Pw_forum] error in relaxation Fe supercell
>  To: pw_forum at pwscf.org
>  Date: Thursday, December 19, 2013, 1:03 AM
>
>  Hi Dear All
>
>  I have prepared a 2*2*2 supercell, and tried to optimized
>  its coordinations with relax command.
>
>  But I have gotten following error in pw.x output (I used
>  5.0.2 version, parallel, mpich3.1.4, ifort 13, icc13, and
>  icpc) :
>
>
>  ==================
>   Error in routine cdiaghg (176):
>       S matrix not positive definite
>   ==================
>
>       stopping ...
>
>  I have attached both input and output. I will appreciate any
>  help.
>
>
>
>
>
>  Regards
>
>  David Foster
>
>  Ph.D. Student of Chemistry
>  -----Inline Attachment Follows-----
>
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-- 
Dr. Axel Kohlmeyer  akohlmey at gmail.com  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.