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 _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
