[Wien] Vol optimization for BaRuO3

[delamora]

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
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