[Pw_forum] Mixing PAW, US, and NC pseudopotentials
David Foster
davidfoster751 at yahoo.com
Mon Jan 18 14:44:45 CET 2016
Dear Users and Developers,
In the last performed comparing DFT solid codes in the site "https://molmod.ugent.be/deltacodesdft", QE is the best pseudopotential code with "SSSP-Accuracy" which is a mixture of PAW, US, and NC pseudopotentials.
My question is about this mixture process. Can we use them simultaneously in one simulation run? For example, in a calculation of Alcohol+TiO2 surface, Is it possible to choose US for carbon, PAW for Ti, and NC for O? (this is only an example).
Regards
David Foster
Ph.D. Student of Chemistry
More information about the users
mailing list