[Wien] Vol optimization for BaRuO3

[Oleg Rubel]

It might be useful to provide more information from "Optimize volume, c/a-ratio, …”
Just include the whole page (list of scf files read, EOS fitting tables).

Oleg

> On Feb 25, 2015, at 14:22, delamora <delamora at unam.mx> wrote:
> 
> Dear Wien comunity,
> 
> I calculated BaRuO3
> Cubic P (SG 221)
> a=b=c=4A
> Ba .5,.5,.5
> Ru 0,0,0
> O .5,0,0
> I do an optimization with low quality RxK=7 Kpoints=100
> Vol; 0,-5,-10,-15,-20
> I try to plot Energy-Vol and I get a flat line above 0 with NaN,NaN...
> I do the same witn Na and I get a nice plot.
> I have the Wien2k 14.2 compiled with intel/Compiler/11.1/072/
> BaRuO3 is a simple system which should not give problems!! but it is giving me lots.
> 
>         Thanks
> 
>                 Pablo de la Mora
> <Na-En-Vol.pdf><BaRuO3-En-Vol.pdf>_______________________________________________
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