On 27/02/2023 19:02, Johnson, Miles R. wrote:
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?
yes, comment out the call to "errore" that issue the message and stops
the code, recompile
Paolo
Thanks,
Miles
------------------------------------------------------------------------
*From:* Paolo Giannozzi <paolo.gianno...@uniud.it>
*Sent:* Monday, February 27, 2023 1:51 AM
*To:* users@lists.quantum-espresso.org <users@lists.quantum-espresso.org>
*Cc:* Johnson, Miles R. <mjohn...@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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