[Wien] No convergence during Volume Optimization

[Laurence Marks]

Did you check how many iterations were used? By default with MSR1 it is 40,
you probably needed nothing more than increasing this by using -i 80 (for
instance).

On Mon, Nov 14, 2016 at 3:38 PM, Abderrahmane Reggad <jazairdz at gmail.com>
wrote:

> Thank you Dr Pieper for the rich information.
>
> Yes I have a antiferromagnetic material and for the convergence problem ;
> the calculation jumps to the next point before reaching the energy criteria
> (foe example with energy criteria of 0.0001 , it jumps when reaching energy
> difference of 0.0008 ).
>
> I have resolved the problem by using another values for the cell
> parameters and with different points for volume optimization.
>
> Thank you again for the apreciated help
>
> Best regards
>
> --
> Mr: A.Reggad
> Laboratoire de Génie Physique
> Université Ibn Khaldoun - Tiaret
> Algerie
>
>
>


-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20161114/c0d91980/attachment.html>