Code version? P.
On Fri, 2014-11-21 at 11:02 -0300, Gisela Bocan wrote: > Help! > I am trying to run a scf calculation for an H atom on a > LiF(001) surface. I am using PAW-BLYP pseudopots from the pslibrary. > > > F.blyp-n-kjpaw_psl.1.0.0.UPF > Li.blyp-s-kjpaw_psl.1.0.0.UPF > H.blyp-kjpaw_psl.1.0.0.UPF > > > Everything works if I set nspin=1 but, on setting > > > nspin=2 > starting_magnetization(1)=0 > starting_magnetization(2)=0 > starting_magnetization(3)=1 <-- H species > > > I get the following error: > > > Error in routine lsda_functionals (gcc_spin) (3): > not implemented > > > This error does not occur if I change the pseudopots to PAW-PBESOL. > I am running version 5.1 > > > ???? > Thanks! > > > Dr. G. A. Bocan > _______________________________________________ > 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