[Wien] Vol optimization for BaRuO3

[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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