Dear Robert,
I've done some research of the literature regarding a related problem, and the most recent thing (as of early 2020) was this: https://journals.aps.org/prb/abstract/10.1103/PhysRevB.101.020102 They propose an elaborate method to compenstate the jellium contribution, which is in turn based on the approach from here: 10.1103/PhysRevLett.102.016402 But. I kind of forgot all of the nitty-gritties, and I have trouble finding them right away. I recommend contacting prof. Yu Kumagai directly and asking him about the dedicated code and maybe some insights. Best regards. Andrii Shyichuk, University of Wrocław W dniu 2020-12-28 19:22, Robert Stanton napisał: > Dear all, > > I am just wondering if there is, in general, an approach to comparing > energies between two cells with different tot charge specifications? Is there > a way for example to extrapolate the energy values to be w.r.t. vacuum to > have a common comparison point? > > I have seen somewhat similar questions, generally these are specifically for > 2D system, where it's stated there are examples addressing this, but have not > been able to find those examples in the QE install. Any information, or a > pointer to this specific example (if it applies to more than just 2D) would > be greatly appreciated! Thanks in advance for any help. > > Regards, > Robert Stanton > Graduate Student > Clarkson University > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu [1]) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users Links: ------ [1] http://www.max-centre.eu
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