[Pw_forum] vc-relax and error in routine davcio

[Juliana Morbec]

Thanks, Paolo, for your reply.

-----
Juliana M. Morbec, Ph.D.
Postdoctoral Researcher - Galli Group
Institute for Molecular Engineering, The University of Chicago
jmmorbec.wordpress.com
http://galligroup.uchicago.edu/People/jmorbec.php




On Sun, Nov 9, 2014 at 4:00 AM, Paolo Giannozzi <paolo.giannozzi at uniud.it>
wrote:

> This looks like another "wave-function initialization problem": see
>
> http://www.qe-forge.org/gf/project/q-e/tracker/?action=TrackerItemEdit&tracker_item_id=114&start=25
> and a related one in NEB:
>
> http://www.qe-forge.org/gf/project/q-e/tracker/?action=TrackerItemEdit&tracker_item_id=113&start=0
> Unfortunately the ultimate solution is not straightforward, for reasons
> explained in the last link
>
> Paolo
>
> On Fri, 2014-11-07 at 09:42 -0600, Juliana Morbec wrote:
> > Dear All.
> >
> >
> > I was performing a vc-relax calculation with an extra electron
> > (tot_charge=-1) and PBE+U.
> > The calculation went well until the final scf calculation, when it
> > crashed with
> >
> >
> >  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> > %%%%%%%%%
> >
> >      Error in routine davcio (10):
> >
> >      error while reading from file
> >
> >  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> > %%%%%%%%%
> >
> >
> > Does someone have any idea what could be the problem here? I am using
> > the version 5.0.2. I have attached here the input file, and the
> > initial and final parts of the output file (because the file is
> > huge).
> >
> >
> > I don't believe it is a quota problem since I have 7000 GB of space.
> >
> >
> > I will really appreciate any help.
> >
> >
> > Best wishes,
> >
> >
> >
> >
> > Juliana M. Morbec, Ph.D.
> > Postdoctoral Researcher
> > Institute for Molecular Engineering, The University of Chicago
> >
> >
> >
> >
> >
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20141111/3bec45b1/attachment.html>