Dear LF Huang, no code will ever be a substitute of common sense. What you need is simply the potential energy (i.e. "total energy" in the usual DFT parlance) of a system, as a function of the coordinates of the diffusing atom. As simple (or as complicated) as that!
Stefano On Mar 31, 2009, at 7:38 AM, lfhuang wrote: > Dear Tone Kokalj: > First thank you for your kind attention to my previous poster: > "about the logical parameter use_masses in IONS > card" Now I have another question: How to calculate the potential > barrier for the quantum tunneling of diffusing > atoms in PWSCF? Any technical method suggested ? If PWSCF can't > calculate this kind of things, where should I > get a start to edit the code ? > PS: In an excellent paper: P. G. Sundell etc., PRL 92, 155901, the > authors found a "symmetrically weighted" method > to calculate the "coincidence configuration". > > Best Wishes! > > Yours Sincerely > L. F. Huang > ------ > ====================================================================== > L.F.Huang(???) lfhuang at theory.issp.ac.cn > ====================================================================== > 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) > ====================================================================== > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090331/973f7b70/attachment-0001.htm
