> 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?
The code needs to be modified to include it, see the routine commutator_Vhubx_psi.f90. Cheers, Iurii ________________________________ From: users <users-boun...@lists.quantum-espresso.org> on behalf of Shivesh Sivakumar <shiveshsivaku...@gmail.com> Sent: Thursday, May 14, 2020 8:03:30 PM To: Quantum ESPRESSO users Forum Subject: Re: [QE-users] Momentum matrix element on PBE+U 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<mailto: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<mailto:users-boun...@lists.quantum-espresso.org>> on behalf of lot fun <xif...@gmail.com<mailto: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<mailto: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<mailto:users-boun...@lists.quantum-espresso.org>> on behalf of Shivesh Sivakumar <shiveshsivaku...@gmail.com<mailto: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<http://www.max-centre.eu/quantum-espresso>) users mailing list users@lists.quantum-espresso.org<mailto: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<http://www.max-centre.eu/quantum-espresso>) users mailing list users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org> https://lists.quantum-espresso.org/mailman/listinfo/users
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