Thank you very much. I'll also try Co3O4 with ELK. D.
On 10/09/2017 02:30 PM, Ary Junior wrote: > Hi Jia, > > I would start with Elk and I'm sending an example input file. More > information > about essential convergence tests necessary to obtain some initial results > can > be found at > > http://elk.sourceforge.net/faq.html <http://elk.sourceforge.net/faq.html> > http://elk.sourceforge.net/elk.pdf <http://elk.sourceforge.net/elk.pdf> > > Try starting with the default atomic species configuration files. > > Cheers! > > Ary Ferreira > > FAPESP postdoctoral fellow > UFSCar - Brazil > _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
