[Wien] Vol optimization for BaRuO3

[delamora]

________________________________
De: wien-bounces at zeus.theochem.tuwien.ac.at <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de delamora <delamora at unam.mx>
Enviado: miércoles, 25 de febrero de 2015 05:55 p. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] Vol optimization for BaRuO3


Dear Wien comunity,

I did a very rough calculation for two systems

Na

BaRuO3

I did them in the lowest of quality


Now, when I tried to plot the energy .vs. volume I got that the fit was only done for the Birch-Murnagham formula for the BaRuO3, while for the Na system I got a nice fit for all the formulas.


Now I repeated the same calculation for 0 to -40% compression and again the fit was 'NaN' for all the formulas, here I send the curve and as you can see it is a nice curve that should have fit nicely for the Birch-Murnagham formula.


    Saludos


                Pablo
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20150226/3785c4a3/attachment.html>