On Tue, 2014-11-04 at 16:32 +0000, Carlo Motta wrote: > How can I know if hybrid functionals are allowed with noncollinear magnetism?
if the documentation doesn't help, as in this case, the safest way is to look into the code; the quickest way is to experiment a bit with simple systems. Anyway: noncolinear magnetism + hybrid functionals should work, but noncolinear magnetism + hybrid functionals + ultrasoft PP almost certainly doesn't. > Besides, one thing I noticed in the output file is the following: > BEWARE: nonlinear core correction is not consistent with hybrid XC > However, I think nlcc shall be used with Pb. if you have a PP with nlcc, it will; otherwise it will not. Anyway this shouldn't be a major source of trouble Paolo > > Thank you, > Carlo > ________________________________________ > Da: [email protected] [[email protected]] per conto di > Paolo Giannozzi [[email protected]] > Inviato: martedì 4 novembre 2014 14.47 > A: PWSCF Forum > Oggetto: Re: [Pw_forum] R: Re: Error in routine calbec > > On Tue, 2014-11-04 at 12:18 +0000, Carlo Motta wrote: > > > However, it seems that if I want to do calculations with Pb, > > I am forced to set > > lspinorb = .true., > > noncolin = .true., > > otherwise I get errors. > > ? > > -- > 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 > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > > _______________________________________________ > 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
