Hi,
I have been trying the standard PAW potentials that are provided by VASP containing F electrons as Valence electrons. The convergence is not attained in even upto 200 electronic SC steps. I tried Gd, Sm, Tm but they don't work in simple systems like oxides and carbides. It will be nice if someone could tell why? where as the potentials with F electrons in core seems to work well is there some problem with the potentials treating F as Valence electrons themselves?
problem with PAW potentials
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TAT
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problem with PAW potentials
Last edited by TAT on Wed Nov 19, 2008 7:27 pm, edited 1 time in total.
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TAT
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problem with PAW potentials
is there any body who has used PAW potentials for Rare earth with F as valence electrons? BTW I tried with LMAXMIN = 6 and it doesn't help. is any one out there?
Last edited by TAT on Fri Nov 21, 2008 4:08 pm, edited 1 time in total.
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admin
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problem with PAW potentials
If the f-electrons in your compounds are localized, the PPs having them treated as valence (itinerant) electrons will give worse convergence than those treating them as core electrons. So, please try whether you can find some hints of the localization of the f-electons in your rare earth atoms from experimental (spectroscopy) data. In general, the PPs (including the rare earth elemets) are well-tested.
Last edited by admin on Wed Nov 26, 2008 1:40 pm, edited 1 time in total.