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
Description: Na-En-Vol.pdf
BaRuO3-En-Vol.pdf
Description: BaRuO3-En-Vol.pdf
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