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: [email protected]
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