[Wien] Vol optimization for BaRuO3

[delamora]

Professor Blaha,
        Thank you for your suggestion, now I can see the pressures that I am applying to BaRuO2!!!
Now I will calculate it with more strict conditions.

                Pablo

________________________________________
De: wien-bounces at zeus.theochem.tuwien.ac.at <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de Peter Blaha <pblaha at theochem.tuwien.ac.at>
Enviado: jueves, 26 de febrero de 2015 01:04 a. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] Vol optimization for BaRuO3

Add a couple of points on the right side (larger volume). With this it will
be easier for the fitting program to determine the minimum and the proper
curvature.

A non-linear fit is not always converging. It depends on the starting values
and on the details of the input points.


Am 26.02.2015 um 00:55 schrieb delamora:
> 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
>
>
>
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--
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-----------------------------------------
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