[Pw_forum] control of relaxation procedure

[Payam Norouzzadeh]

Thank you very much Prof.Giannozi for your comment.
Best regards,Payam Norouzzadeh

On Thu, Mar 29, 2012 at 3:42 AM, Paolo Giannozzi <giannozz at democritos.it>wrote:

>
> On Mar 28, 2012, at 21:05 , Payam Norouzzadeh wrote:
>
>   etot_conv_thr = 1.0E-9  ,
>>  forc_conv_thr = 1.0D-4
>>
>
> these are very strict thresholds, especially the first one. I do not think
> you will ever need such a level of convergence
>
> Also note that some optimization algorithms do not honor some
> convergence criteria, if I remember correclty
>
> P.
> ---
> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
>
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