lurii, Thanks very much for the response. I found the missing term thats responsible for the error on QE while calculating matrix elements for PBE+U. But how do I this back in to the calculation?
Best, Shivesh Sivakumar On Thu, May 14, 2020 at 9:54 AM Timrov Iurii <iurii.tim...@epfl.ch> wrote: > Dear Lun Yue, > > > The reference is written in the header of that routine. > > > Greetings, > > 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-boun...@lists.quantum-espresso.org> on behalf of lot > fun <xif...@gmail.com> > *Sent:* Thursday, May 14, 2020 6:45:16 PM > *To:* Quantum ESPRESSO users Forum > *Subject:* Re: [QE-users] Momentum matrix element on PBE+U > > 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 <iurii.tim...@epfl.ch>: > >> > 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-boun...@lists.quantum-espresso.org> on behalf of >> Shivesh Sivakumar <shiveshsivaku...@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 >> >> >> _______________________________________________ >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) >> users mailing list users@lists.quantum-espresso.org >> https://lists.quantum-espresso.org/mailman/listinfo/users > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users
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