On Aug 1, 2008, at 9:10 AM, meisam aghtar wrote: > Dear all > > I want to relax a system containing hydrogenated nanotube. The BFGS > method was used > But after some cycles it didn?t converge anymore. I changed some > parameters such as Kpoint,con-thr , mixing method , mixing- > beta ,ecutrho, etc but it didn?t work. What should I do?
provide some information on what you actually did (input file) and what you agtually got (sample of the output file) also, a short description of the content of your post in the subject field of the mail, as well as a more intellegible affiliation would be appreciated SB > > Thank you. > > M.aghtar > Msc student, physics department of Kashan university > > _______________________________________________ > 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://www.sissa.it/~baroni / [+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/20080801/bace274c/attachment.htm