[QE-users] Hubbard U Parameters in pmw.x

[Mpayami]

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: mpayami at aeoi.org.ir
Phone: +98(0)2182066504
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----- Original Message -----
From: Yin-Ying Ting (y.ting at fz-juelich.de)
Date: 04/11/1402 19:40
To: users at 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.ting at fz-juelich.de



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