<div dir="ltr">Thanks, Paolo, for your reply.</div><div class="gmail_extra"><br clear="all"><div><div class="gmail_signature"><div dir="ltr"><div>-----<br></div>Juliana M. Morbec, Ph.D.<div>Postdoctoral Researcher - Galli Group</div><div>Institute for Molecular Engineering, The University of Chicago</div><div><a href="http://jmmorbec.wordpress.com" target="_blank">jmmorbec.wordpress.com</a><br></div><div><a href="http://galligroup.uchicago.edu/People/jmorbec.php" target="_blank">http://galligroup.uchicago.edu/People/jmorbec.php</a><br></div><div><br></div><div><div><br><br></div></div></div></div></div>
<br><div class="gmail_quote">On Sun, Nov 9, 2014 at 4:00 AM, Paolo Giannozzi <span dir="ltr"><<a href="mailto:paolo.giannozzi@uniud.it" target="_blank">paolo.giannozzi@uniud.it</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">This looks like another "wave-function initialization problem": see<br>
<a href="http://www.qe-forge.org/gf/project/q-e/tracker/?action=TrackerItemEdit&tracker_item_id=114&start=25" target="_blank">http://www.qe-forge.org/gf/project/q-e/tracker/?action=TrackerItemEdit&tracker_item_id=114&start=25</a><br>
and a related one in NEB:<br>
<a href="http://www.qe-forge.org/gf/project/q-e/tracker/?action=TrackerItemEdit&tracker_item_id=113&start=0" target="_blank">http://www.qe-forge.org/gf/project/q-e/tracker/?action=TrackerItemEdit&tracker_item_id=113&start=0</a><br>
Unfortunately the ultimate solution is not straightforward, for reasons<br>
explained in the last link<br>
<br>
Paolo<br>
<div><div class="h5"><br>
On Fri, 2014-11-07 at 09:42 -0600, Juliana Morbec wrote:<br>
> Dear All.<br>
><br>
><br>
> I was performing a vc-relax calculation with an extra electron<br>
> (tot_charge=-1) and PBE+U.<br>
> The calculation went well until the final scf calculation, when it<br>
> crashed with<br>
><br>
><br>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
> %%%%%%%%%<br>
><br>
>      Error in routine davcio (10):<br>
><br>
>      error while reading from file<br>
><br>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
> %%%%%%%%%<br>
><br>
><br>
> Does someone have any idea what could be the problem here? I am using<br>
> the version 5.0.2. I have attached here the input file, and the<br>
> initial and final parts of the output file (because the file is<br>
> huge).<br>
><br>
><br>
> I don't believe it is a quota problem since I have 7000 GB of space.<br>
><br>
><br>
> I will really appreciate any help.<br>
><br>
><br>
> Best wishes,<br>
><br>
><br>
><br>
><br>
> Juliana M. Morbec, Ph.D.<br>
> Postdoctoral Researcher<br>
> Institute for Molecular Engineering, The University of Chicago<br>
><br>
><br>
><br>
><br>
><br>
><br>
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