Hi,
I have a problem with the Ru_pv pseudopotential (PAW,PBE).
If I use the Ru_pv pseudopotential (p4s5d4 are valence states) instead of the Ru pseudopotential (s5d4 are treated as valence states), RuO2 is stabilized by 1.25 ev and Ru is destabilized by 1.02 ev.
The trend for the RuO2 value seems reasonable, but I don't understand, why Ru is destabilized, if I treat less states as core states.
In both cases I used a cutoff energy of 500 eV and 13*13*13 k-points (ISIF=3, IBRION=2)
(If I use the PBE-functional, and RuO2 is stabilized by 2.1 ev and Ru is stabilized by 0.1ev, which seems to be more reasonable, but GGAs don't work that well with oxides)
My question is, if that does make sense to enyone or respectively, did I do anything wrong?
Thanks a lot in advance
Ru vs Ru_pv pseudopotential
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Matzep
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Ru vs Ru_pv pseudopotential
Last edited by Matzep on Tue Oct 27, 2009 11:06 am, edited 1 time in total.
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support_vasp
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Re: Ru vs Ru_pv pseudopotential
Hi,
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