[QE-users] LDA+U U value calculation

[Timrov Iurii]

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 <users-bounces at lists.quantum-espresso.org> on behalf of Leo Yang <121076797 at qq.com>
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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