[Pw_forum] Mixing PAW, US, and NC pseudopotentials
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).
Ph.D. Student of Chemistry
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