Dear Yin-Ying, Hi. My understanding is that since Hubbard model is valid on localized basis sets (if very much localized, then only on-site correction is enough) and since Wannier functions are localized ones, them that basis well represents the Hubbard corrections.
Bests, Mahmoud Payami NSTRI, AEOI Tehran, Iran Email: mpay...@aeoi.org.ir Phone: +98(0)2182066504 ------------------------------------ ----- Original Message ----- From: Yin-Ying Ting (y.t...@fz-juelich.de) Date: 04/11/1402 19:40 To: users@lists.quantum-espresso.org Subject: [QE-users] Hubbard U Parameters in pmw.x Dear Quantum Espresso Community, I am currently working with the poormanwannier.x (pmw.x) as demonstrated in example05 of PP. In this example, the procedure begins with a self-consistent field (SCF) calculation without the incorporation of Wannier functions (wf) and with very small Hubbard parameters (around 0.001). This is followed by the execution of pmw.x and a subsequent second SCF calculation, this time including Wannier functions and the Hubbard U parameters. My question pertains to the rationale behind this two-step SCF calculation approach, particularly concerning the Hubbard U parameters. Why is it not recommended or feasible to employ the Hubbard U parameters right from the first SCF calculation? Understanding the underlying reasoning for this process would greatly enhance my comprehension of the method and its applications. I appreciate any insights or explanations you can provide. Thank you for your time and assistance. Best regards, PhD student in Forschungszentrum Jülich Yin-Ying Ting -- Forschungszentrum Jülich GmbH Institute of Energy and Climate Research Theory and Computation of Energy Materials (IEK-13) E-mail: y.t...@fz-juelich.de ------------------------------------------------------------------------------------------------ ------------------------------------------------------------------------------------------------ Forschungszentrum Jülich GmbH 52425 Jülich Sitz der Gesellschaft: Jülich Eingetragen im Handelsregister des Amtsgerichts Düren Nr. HR B 3498 Vorsitzender des Aufsichtsrats: MinDir Stefan Müller Geschäftsführung: Prof. Dr. Astrid Lambrecht (Vorsitzende), Karsten Beneke (stellv. Vorsitzender), Dr. Ir. Pieter Jansens ------------------------------------------------------------------------------------------------ ------------------------------------------------------------------------------------------------ _______________________________________________ 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
