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

[lot fun]

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>:

> > 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> on behalf of
> Shivesh Sivakumar <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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