In order to separate exchange and correlation energies, one has to modify the code, because the two contributions are separately computed but immediately summed,
Paolo On Sat, Nov 24, 2018 at 1:05 PM Gui Wei <[email protected]> wrote: > Hi > Recently, I found out in an article that the author calculated the Pauli > repulsion between graphene and Ni(111),the calculations were carried out > with the VASP software package.And I know exchange energy is associated > with the Pauli exclusion principle,so can I think that the value of Pauli > exclusion is equal to the exchange energy's?If my point of view is correct, > how could I calculate it with QE6.3? > > https://pubs.acs.org/doi/10.1021/jp210667f > > > Wei gui > School of Mechanical Engineering，Chongqing University, China > _______________________________________________ > users mailing list > [email protected] > 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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