[QE-users] hp.x and background orbitals

[Timrov Iurii]

Dear Chad Junkermeier,


  *   How do I determine what the U and V values should be without using hp.x?

You can try to compute U and V using supercells and finite differences with the pw.x code.

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 <users-bounces at lists.quantum-espresso.org> on behalf of Chad Junkermeier <junkerme at hawaii.edu>
Sent: Tuesday, November 21, 2023 02:32
To: users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>
Subject: [QE-users] hp.x and background orbitals

Hi,
I want to check the electronic structure of a few materials and think that DFT+U+V would be a good choice for doing so.  I watched the QE summer school videos uploaded by Materials Cloud to see how to do this in QE.  In particular, I am interested in sp2 hybridized 2D materials and thought that I should use something like what Prof. Matteo Cococcioni presents for sp3 hybridized silicon (https://youtu.be/64JKOF5lh2U?list=PL19kfLn4sO_-ox_Oylwi4IEb5qUp0dXfJ&t=2919).  The problem is that hp.x does not work with the background s-orbitals.  How do I determine what the U and V values should be without using hp.x?

Thank you.

Chad Junkermeier, PhD
Instructor, Dept. of Physics and Astronomy
University of Hawai'i at Mānoa


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