Hi Roberto, The first reference is the closest in spirit, except that we incorporate the mix as the pseudopotential of a new "alchemical" species instead of keeping separate "pure" ghost atoms and using a weight factor for each.
The second reference imposes extra conditions on the pseudopotential of the alchemical species. Best regards, Alberto ----- El 28 de Junio de 2022, a las 14:09, RCP pasia...@cnea.gov.ar escribió: | Dear developers, | | I'd like to know if there is a specific reference for the method | of mixing pseudopotentials implemented in the VCA mixps utility. | Are general refs. such as these two below suitable? | L. Bellaiche & D. Vanderbilt, Phys. Rev. B 61(12), 7877 (2000) | N.J. Ramer & A.M. Rappe, J. Phys. Chem. Solids 61, 315 (2000) | | Thanks a lot, | | Roberto P | | | -- | SIESTA is supported by the Spanish Research Agency (AEI) and by the European | H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
