> 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 <[email protected]> on behalf of Shivesh Sivakumar <[email protected]> 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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