[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

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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