Dear Cyrille, From my experience (not for the particular case that you ask) I got this problem whenever the starting point was sort of unphysical (very short bond lengths and stuff like that) and/or the mixing_beta parameter in &electrons was set too high (the default value is high for many cases). Please check your structure with XcrysDen and if everything is fine just put a lower mixing (0.48 works for me) and/or try also using a different starting point for you wave functions.
J Montoya. ------Original Message------ From: Lorenzo Paulatto Sender: pw_forum-bounces at pwscf.org To: PWSCF Forum ReplyTo: PWSCF Forum Sent: Feb 17, 2009 7:22 AM Subject: Re: [Pw_forum] vc-relax On Tue, 17 Feb 2009 12:04:14 +0100, Cyrille Barreteau <cyrille.barreteau at cea.fr> wrote: >> " End of self-consistent calculation >> convergence NOT achieved after 100 iterations: stopping " I think this is the electronic convergence, not the ionic... anyway with so few details I can't really give meaningful advice. regards -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ *** save italian brains *** http://saveitalianbrains.wordpress.com/ _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum Sent via BlackBerry by AT&T
