[QE-users] Electronic configuration of Rb PAW pseudopotential
danykli at gmail.com
Wed Nov 21 09:05:49 CET 2018
Dear QE users and developers,
I am trying to do projected-DOS calculations of rubidium, using Dal Corso
My problem is that although the generation configuration of the PP includes
orbitals 4d and 5p, the only projections I get from projwfc.x are the
4s,5s,4p and 5p -
without the 4d orbital.
Literature suggests that both the 4d and the 5p orbitals are significant
above the Fermi level,
which may explain the difference I get when comparing the total DOS
calculation to the
sum of all the projected DOS.
I tried using an ultrasoft PP (rb_pbe_v1.uspp.F.UPF), which gives the 4d
and not the 5p
Is there any way to get the all the projections?
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