[QE-users] Bands calculation with lda+U and constrained magnetization

[Johnson, Miles R.]

Hi Paolo,

Thanks for the response, you're right I think it is tot_magnetization that causes the error. What do you mean by "disable the check"? As in during compilation?

Thanks,
Miles


________________________________
From: Paolo Giannozzi <paolo.giannozzi at uniud.it>
Sent: Monday, February 27, 2023 1:51 AM
To: users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>
Cc: Johnson, Miles R. <mjohnso7 at caltech.edu>
Subject: Re: [QE-users] Bands calculation with lda+U and constrained magnetization

"Constrained magnetization" is not the same as "nspin = 2": you are
fixing the size of the magnetization, not just its direction. Anyway:
"not tested" does not necessarily mean "not working". You may try to
disable the check and see what happens

Paolo

On 27/02/2023 02:02, Johnson, Miles R. wrote:
> Hi All,
>
> I've seen this problem posted in a few places, and I'm sure it has been
> answered but not in the places I've looked.
>
> lda+U computations only work with constrained magnetization (i.e.
> nspin=2), but the bands.x executable throws an error "The bands code
> with constrained magnetization has not been tested" when run with this.
> I've tried this with QE7.0 and QE6.5, same error. Deleting all the
> magnetization inputs in the pw.x bands calculation didn't seem to work.
> Does anyone have a workaround for this?
>
> Thanks,
> Miles Johnson
> PhD Candidate in Applied Physics
> California Institute of Technology
>
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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
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