One possible source of trouble is that Fermi-Dirac smearing at low temperatures (degauss is in the order of 500 K) is typically not sufficient for a real metal
Paolo On Wed, 2014-10-22 at 13:44 +0000, Elliot Menkah wrote: > Hi Everyone, > I'm trying to determine a lattice parameter in a study and I'm running a > vc-relax calculation. > It's just a 4-atom bulk ferromagnetic nickel system yet my calculation > has been running for over 5hrs already on a 16 core resource. > > It's presently on ' iteration #*** ' > > Is there anything wrong with the setup of the job? > > Shouldn’t the job have completed by now? > > Could you please peruse and vet my input file for any possibles reasons > why it's so if it shouldn’t be? > > What could be affecting the convergence? > > > Thank you > > > > > Kind Regards, > > Elliot > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum