Dear Yang Zhou,
Using Hubbard_alpha with supercells is computationally expensive and requires some additional postprocessing calculations. This linear-response approach has been recently reformulated using density functional perturbation theory (both methods give the same value of U): Phys. Rev. B 98, 085127 (2018); arXiv:1805.01805<https://arxiv.org/abs/1805.01805>. The corresponding code is HP (Hubbard Parameters), and it is available in Quantum ESPRESSO 6.4.1. Here is the tutorial on how to compute Hubbard U using the HP code (hp.x) - Day2_DFT+U.tar: https://agenda.ethernet.edu.et/event/33/ HTH Iurii -- Dr. Iurii Timrov Postdoctoral Researcher STI - IMX - THEOS and NCCR - MARVEL Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 ________________________________ From: users <[email protected]> on behalf of Leo Yang <[email protected]> Sent: Tuesday, October 22, 2019 12:32:10 PM To: users Subject: [QE-users] LDA+U U value calculation Dear QE users, I am using QE-6.4.1. I need to apply LDA+U to the eigenvalue calculation of the transition metal oxide(Mo8O26). There is parameter Hubbard_alpha used for calculate the U value. But I don't know the detailed procedures to obtain U value. It will be very appreciated if someone can give me any clue. Thank you. Best wishes Yang Zhou
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