Thanks for you reply ,I am reading the notes of pseudopotential generation in the atomic_doc folder I thank I need some detailed understanding about pseudopotential generation , Many Thanks It's very kind of you .
2008/12/15 Paolo Giannozzi <giannozz at democritos.it> > yumin qian wrote: > > > from run_pseudo : error # 1 > > Errors in PS-KS equation > > I don't know what cause this error. > > nor do I, but what I know for sure that it is quite difficult > to get a pseudopotential right even with reasonable generation > parameters. With unreasonable parameters like these: > > > 5P 2 1 0.00 0.00 2.20 3.40 0.00 > > 5S 1 0 2.00 0.50 2.10 2.60 0.00 > > it is close to impossible. > [ Rc=2.10 and 2.20 are unreasonably small for orbitals whose maximum > is located at 3.6690 and 4.8303 a.u. respectively; 2.60 and 3.40 are > for UltraSoft pseudization and are ignored with option iswitch=2, > i.e. Norm Conserving pseudization with multiple projectors per > angular momentum; in this case equivalent to iswitch=1, since there > is just one projector per angular momentum above.] > In general, it is close to impossible to produce a pseudopotential > without some understanding of how the generation procedure works, > and some care in preparing input data (for which a rather detailed > documentation exists) > > Paolo > -- > Paolo Giannozzi, Democritos and University of Udine, Italy > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Sincerely Y. M. Qian Lab.of Condensed Matter Theory and Materials Computation Institute of Physics Chinese Academy of Sciences Tel: + 8610 8264 9147 E-Mail:yuminqian at gmail.com <E-Mail%3Ayuminqian at gmail.com> P.O.Box 603 Beijing 100190 China -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20081215/ae8954b9/attachment-0001.htm
