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
