I am not sure if I understand your question well enough to answer it, but let me make a guess. You want to create a cell with two ions, Na+0.4 and Cl-0.4 where the two ions are well separated so they do not interact, and then calculate the energy (?) or something similar in the standard way.
Unfortunately I am 99.99% certain [1] that this won't work as you cannot tell the Na to stay +0.4, and the Cl -0.4. Almost certainly the Na states are higher than the Cl, so you will end up with Na +1 and Cl -1. In Wien2k we cannot tell electrons where to go [1]. It may be that you want to start a normal calculation with Cl -0.4 and let it go from there -- you will almost certainly need to use a WATSON radius for this (see UG). [1] N.B., there is a 0.01% chance that a fixed spin-moment calculation with a moment of 0.8 might work. On Tue, Jul 21, 2020 at 10:12 AM Georg Eickerling < [email protected]> wrote: > 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 > > > _______________________________________________ > Wien mailing list > [email protected] > > https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!Bif2TKBj4UV7vbYLNE2-Caqm9rH0lWQ3eIB_oN4oNd2x6kGRS7oQ1hi2yHkJIIUapAlbWw$ > SEARCH the MAILING-LIST at: > https://urldefense.com/v3/__http://www.mail-archive.com/[email protected]/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!Bif2TKBj4UV7vbYLNE2-Caqm9rH0lWQ3eIB_oN4oNd2x6kGRS7oQ1hi2yHkJIIU-E2codw$ > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu Corrosion in 4D: www.numis.northwestern.edu/MURI Co-Editor, Acta Cryst A "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi
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