[Pw_forum] vc-relax

[j.antonio.montoya at gmail.com]

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

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Lorenzo Paulatto
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