Dear Wenlong, You can compute U for your system using the HP code of Quantum ESPRESSO. https://www.sciencedirect.com/science/article/pii/S0010465522001746
HTH Iurii ---------------------------------------------------------- Dr. Iurii TIMROV Tenure-track scientist Laboratory for Materials Simulations (LMS) Paul Scherrer Institut (PSI) CH-5232 Villigen, Switzerland +41 56 310 62 14 https://www.psi.ch/en/lms/people/iurii-timrov ________________________________ From: users <[email protected]> on behalf of XI Wenlong <[email protected]> Sent: Thursday, December 7, 2023 13:16 To: users <[email protected]> Subject: [QE-users] hubbard u value of mos2 Dear QE users: I was doing the vc-relax calculation of MoS2 with doping some transition metals, like Fe,Co, Ni, Ti, and V. We want to do the DFT + U calculation, could you please tell me the suggested U value of the Mo, Fe,Co, Ni, Ti, and V in the MoS2 system? Thanks a lot for your help. Regards, Wenlong
_______________________________________________ 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 [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
