Dear A.S.Santos: First, please attach your affiliation at the bottom of your letter, because it is a nettiquette; Second, please give more detailed information/data on your work if you want anyone to answer your question; Third, please do not send FOUR letters on the same title at one time! Just one is enough. Best Wishes! Yours Sincerely
> From: ?lvaro Alves > Subject: [Pw_forum] magnetic coupling > To: pw > Message-ID: > Content-Type: text/plain; charset="iso-8859-1" > > Hello everyone. I'm trying to calculate the magnetic coupling in a dinuclear > compound of copper. Compared with the experimental results, we find that the > magnitude of the magnetic moments are not good. What can I try to change > parameters to get a better result? > > Regards, > > A. S. Santos > Subject: [Pw_forum] magnetic coupling > To: pw_forum at pwscf.org > Message-ID: > Content-Type: text/plain; charset="iso-8859-1" > > ? Hello everyone. I'm trying to calculate the magnetic coupling in a > dinuclear compound of copper. Compared with the experimental results, > we find that the magnitude of the magnetic moments are not good. What > can I try to change parameters to get a better result? > > Regards, > > A. S. Santos > > > > __________________________________________________ > Fale com seus amigos de gra?a com o novo Yahoo! Messenger > http://br.messenger.yahoo.com/ > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://www.democritos.it/pipermail/pw_forum/attachments/20090819/840b07ef/attachment-0001.htm > > > Subject: [Pw_forum] magnetic coupling > To: pw > Message-ID: > Content-Type: text/plain; charset="iso-8859-1" > > Hello everyone. I'm trying to calculate the magnetic coupling in a > dinuclear compound of copper. Compared with the experimental results, > we find that the magnitude of the magnetic moments are not good. What > can I try to change parameters to get a better result? > > Regards, > > A. S. Alves > > Subject: [Pw_forum] magnetic coupling > To: pw > Message-ID: > Content-Type: text/plain; charset="iso-8859-1" > > Hello everyone. I'm trying to calculate the magnetic coupling in a > dinuclear compound of copper. Compared with the experimental results, > we find that the magnitude of the magnetic moments are not good. What > can I try to change parameters to get a better result? > > Regards, > > A. S. Alves > ------ ====================================================================== L.F.Huang(???) ph.D candidate ====================================================================== Add: Research Laboratory for Computational Materials Sciences, Instutue of Solid State Physics,the Chinese Academy of Sciences, P.O.Box 1129, Hefei 230031, P.R.China Tel: 86-551-5591464-328(office) Fax: 86-551-5591434 Web: http://theory.issp.ac.cn (website of our theory group) http://www.issp.ac.cn (website of our institute) ====================================================================== -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090820/178143f4/attachment.htm