Thanks for your answer! The code version is 5.1 Gisela.
On Wed, Nov 26, 2014 at 2:30 PM, Paolo Giannozzi <paolo.gianno...@uniud.it> wrote: > 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 >
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