How did you compute the "charge on water"? Paolo
On Mon, Oct 15, 2018 at 5:57 PM Dan Gil <dan.gil9...@gmail.com> wrote: > Dear QE Users, > > I am trying looking at how the electron density redistributes itself when > two objects are in close proximity. The two objects in questions is a water > molecule and a quartz (001) crystal. > > At far distances (> 1 nm) between the water and the quartz, I expect (very > close to) zero charge on either water or quartz. However, I am finding the > contrary. At 3 nm between (defined as the distance between two closest > atoms) the charge on water is ~0.01 e. > > I am wondering if this result is expected due to the computational > limitations... Or if I can mitigate this problem with a computationally > efficient way. > > Best Regards, > > Dan Gil > PhD Candidate > Dept. Chemical and Biomolecular Engineering > Case Western Reserve University > > > _______________________________________________ > users mailing list > users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users -- 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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