[Wien] Superposition of charged atoms

Georg Eickerling georg.eickerling at physik.uni-augsburg.de
Tue Jul 21 17:12:14 CEST 2020


Dear WIEN2k users,

I have a somewhat strange question:

I have read (and tested) the advice in the FAQ concerning charged cells. The
according HowTo leads to a "charged cell SCF" which is not want I want.

What I want is somewhat simpler, namely a superposition of independent charged
atoms which in sum form a neutral cell, i.e. create a new_super.clmsum of
non-interacting Na+0.4 and Cl-0.4 atoms, for example.

As described in the FAQ, messing around with the case.inst to create the
cation works, but fails when trying to include the anion in the same way.

Is there any other trick to do this in Wien2k?

Thanks in advance and best regards,

Georg Eickerling




More information about the Wien mailing list