[QE-users] More Questions About SCF "Atom Charges"

[Paolo Giannozzi]

On Thu, Feb 20, 2020 at 4:03 PM Victor Bermudez <bermudez at alum.mit.edu>
wrote:

         My question is this: How can the NO2 "charge" decrease from 7.8 to
> <1.0
>

Have you tried to do a SCF calculation for a snapshot with small charges?
If you do not get the same (or at least, very similar) numbers, there is
something not right. Atomic "charges" are not used in any calculations to
the best of my knowledge, so a bug may go unnoticed.

Paolo
-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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