On Wed, 2009-04-01 at 14:34 +0800, ??? wrote: > Dear QE users, > Recently, I try to study AlN with spin-orbital interaction. > However,there is no N pseudopotential for relativistic calculation in > pwscf website. Can anybody provide me such N pseudopotential or give > me some advices to get it? Thank you in advance! >
atomic_doc/pseudo_library/LDA/REL/N.rel-pz-rrkjus.in or atomic_doc/pseudo_library/PBE/REL/N.rel-pbe-rrkjus.in Please use the one on the cvs version and let us know if it works. Note that ld1.x of espresso 4.0.X has a bug in the new format so you need to set upf_v1_format=.true. to obtain a working PP. The bug has been corrected in ld1.x of the cvs version. Hope this helps, Andrea > -- > Y. C. Cheng > Department of Phyics > Nanjing University > Nanjing 210093 > P. R. China > Tel: 86-25-83592907 > Email: yccheng.nju at gmail.com > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- Andrea Dal Corso Tel. 0039-040-3787428 SISSA, Via Beirut 2/4 Fax. 0039-040-3787528 34014 Trieste (Italy) e-mail: dalcorso at sissa.it
