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 <[email protected]> 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 > > [email protected] > > http://pwscf.org/mailman/listinfo/pw_forum > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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