[Pw_forum] XSpectra - tail of the spectrum falling relatively quickly

Yevgen Melikhov melikhovyy at yahoo.com
Tue Jul 22 11:36:54 CEST 2014


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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