[Pw_forum] XSpectra - tail of the spectrum falling relatively quickly
Emiliano Burresi
emiliano.burresi at enea.it
Tue Jul 22 13:24:07 CEST 2014
Dear Yevgen
Let me know if you need help or suggestions for building the
pseudopotentials with
bigger number of projectors. I hope I can help you.
Kind Regards
Emiliano
il Tue, 22 Jul 2014 10:36:54 +0100
Yevgen Melikhov <melikhovyy at yahoo.com> ha scritto:
> Thank you, Cristian!
>
> As far as I understand your suggestion, I need to produce another
>pseudopotential with bigger number of projectors in the PAW scheme. I
>am not that familiar with constructing pseudopotentials, so I need
>now to think how to proceed further... Most likely to read more about
>constructing pseudopotential... Thank you again,
> Yevgen.
> P.S. Just to add to that spectrum I obtained: when I look closer to
>that quickly falling tail, I see that there are some oscillatory
>features which happen at the energies I kind of expect (I
> compared it with a theoretical spectrum with a similar composition
>computed by WIEN2k I found in the literature. That one had a normal
>tail as expected).
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