Dear wien2k users,
I'm trying to calculate the total energy of SrH2 (Pnma symmetry) in a
case of one electron being removed from the one hydrogen atom. To do
this, I've constructed 2x2x2 supercell and try to follow the
instructions described in this paper
(http://www.wien2k.at/reg_user/textbooks/Co
You need "H 1" not "H1" -- atomic symbols require 2 characters, with
additional type in the 3rd (and/or 4th).
2009/7/20 Yurko Natanzon :
> Dear wien2k users,
> I'm trying to calculate the total energy of SrH2 (Pnma symmetry) in a
> case of one electron being removed from the one hydrogen atom. To
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