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

[Paolo Giannozzi]

"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