I agree, the charge density is the one of the total system, so that from "input_dft" it is not possible.However, I don't know if it's possible to use different PPs for different atoms. a PBE(GGA) Pseudo for atom 1 and PZ(LDA) one for atom 2? I did test this before ! Abdesalem Houari
On Thursday, 17 November 2022 at 02:08:17 pm GMT+1, Lorenzo Paulatto <lorenzo.paula...@cnrs.fr> wrote: No, this would make no sense. The density functional is applied to the total charge density, no to the atoms. regards On 17/11/2022 13:56, Jibiao Li wrote: Dear all, I have a simple question about using "input_dft". Is it possible to use different input_dft for different types of atoms in a system? In this way, the system can be accurately described for some reasons. Regards Jibiao Li Department of Materials Science and Engineering Yangtze Normal University Juxian Avenue 16, Fuling, Chongqing, China 408100 Scopus Research ID: 54944118000 Web of Science Research ID: F-1905-2016 _______________________________________________ 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 -- Dr. Lorenzo Paulatto IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université phone: +33 (0)1 442 79822 / skype: paulatz http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/ 23-24/423 B115, 4 place Jussieu 75252 Paris CX 05 _______________________________________________ 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
_______________________________________________ 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