[QE-users] Momentum matrix element on PBE+U

[Timrov Iurii]

> I encounter this error: 'Error in routine write_p_avg (1): write_p_avg not working with LDA+U'.


The LDA+U does not work in this case because there is a missing term, see Eq. (53) in PRB 101, 064305 (2020).


> Is there a way to circumvent this on Quantum Espresso?


I do not know any apart from adding the missing term.


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 Shivesh Sivakumar <shiveshsivakumar at gmail.com>
Sent: Wednesday, May 13, 2020 8:14:25 AM
To: Quantum ESPRESSO users Forum
Subject: [QE-users] Momentum matrix element on PBE+U

Hello users,

Sorry for the repost, but I think my question went unnoticed.
Is there a way to calculate the momentum matrix element in PBE+U on QE? I encounter this error: 'Error in routine write_p_avg (1): write_p_avg not working with LDA+U'. Is there a way to circumvent this on Quantum Espresso?

Best,
Shivesh Sivakumar
University of Washington
Seattle-WA, 98105


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