I ran three simulations: (1) Water and quartz, (2) quartz only, and (3) water only.
With pp.x I obtained the electron density along a coordinate for each simulation. Then I did: deltaRho = Rho(Water&Quartz) - Rho(WaterOnly) - Rho(QuartzOnly) Which yielded how the electron density is perturbed on each object when they are in proximity. I integrated the region around water to obtain the "charge." This region was small compared to the distance of separation (~0.5 nm region vs. 3 nm separation). Outside this region, deltaRho was equal to 0. Dan On Tue, Oct 16, 2018 at 3:42 AM Paolo Giannozzi <p.gianno...@gmail.com> wrote: > 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 > > _______________________________________________ > users mailing list > users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users
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