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

[Timrov Iurii]

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-bounces at lists.quantum-espresso.org> on behalf of lot fun <xifntx at 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.timrov at epfl.ch<mailto:iurii.timrov at 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-bounces at lists.quantum-espresso.org<mailto:users-bounces at lists.quantum-espresso.org>> on behalf of Shivesh Sivakumar <shiveshsivakumar at gmail.com<mailto: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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