Dear Lurii, I was wondering whether you have any reference on how the momentum matrix element is implemented in QE? Obviously the PP/src/compute_ppsi.f90 routine is crucial, but I dunno which formula is used there. A reference to a paper would be greatly appreciated!
Best regards, Lun Yue Louisiana State University Den ons. 13. maj 2020 kl. 03.06 skrev Timrov Iurii <[email protected]>: > > 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 > > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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