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).
