I hadn't noticed that you need GIPAW reconstruction info. If so, you will need to generate one. Unfortunately Mn is a tough guy. Good luck.
Paolo On Wed, 2014-11-12 at 11:00 +0000, roberta pigliapochi wrote: > Dear Paolo, > > Thank you very much for the quick reply and I'm sorry for being > stubborn but to me those two PPs don't seem to have the GIPAW > reconstruction. Am I talking nonsense? > > Thank you again. > Roberta > > > Roberta Pigliapochi > PhD Student | Grey Research Group > University of Cambridge > > On 12 November 2014 10:40, Paolo Giannozzi <[email protected]> > wrote: > There are two norm-conserving PBE PP for Mn in the web site. > Presumably they will require one million (for the FHI one) > or one billion (for the HGH one) Ry cutoff. > > Paolo > > On Wed, 2014-11-12 at 10:04 +0000, roberta pigliapochi wrote: > > Dear All, > > > > deep apologies for the spam. > > > > I am calculating hyperfine and g- tensors of some > paramagnetic solids > > with qE 5.0.3 and I'd really appreciate some help. > > Does anyone by any chance have a Norm-Conserving > PseudoPotential > > (possibly PBE) with the GIPAW reconstruction for Mn? I've > been trying > > to generate it by myself with poor results so far (hopefully > I would > > be taught at the qE winter school, this January!). > > > > > > Thank you very much. > > > > Roberta Pigliapochi > > PhD Student | Grey Research Group > > University of Cambridge > > _______________________________________________ > > Pw_forum mailing list > > [email protected] > > 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 > [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
