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

[Paolo Giannozzi]

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.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

-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216