Just a note: > I think you need minutes to perform a new set of GGA and DFT+U > calculations using NC PPs. Otherwise you might lose years to > perform PBE0 calculations using PAW.
It's me. I have lost a few months. No, actually, it is a year. (v_v ;) Now the NC PPs works well for my slab system in the HSE06 calculation. It is very strange for me why the NC PPs are well suited for the hybrid functionals, though. Anyway, we should 'carefully' hear the voice of the masters first. > 2023/03/02 23:18、Giuseppe Mattioli <giuseppe.matti...@ism.cnr.it>のメール: > > >> I want to do a comparison between GGA, GGA+U and PBE0. In GGA and GGA+U I >> used PAW pp, I don`t know if it will be right to use another type of >> pseudopotential, and be able to compare them because in previous >> publications I noticed that they always use same pseudopotential. > > I think you need minutes to perform a new set of GGA and DFT+U calculations > using NC PPs. Otherwise you might lose years to perform PBE0 calculations > using PAW. 西館数芽 Kazume NISHIDATE Ph.D Department of Systems Innovation Engineering, Graduate School of Science and Engineering, Iwate University 4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN Phone:+81-19-621-6391 kazume.nishid...@gmail.com, nisid...@iwate-u.ac.jp https://sites.google.com/site/nisidatelab/ _______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
