[QE-users] error in applying magnetic properties of ferrite based materials

[M.Golmoammadi]

It was a spelling error in typing my message. as what you mentioned I set
that, noncolin= true and I had that problem as I mentioned.

 best,
Mahsa

On Thu, Mar 4, 2021, 4:04 PM 박민규 <minkyupark at ulsan.ac.kr> wrote:

> Dear Mahsa,
>
> Try to set noncolin = .true.
>
> Best,
> ==================================================
> Minkyu Park
> Research Institute of Basic Sciences, University of Ulsan,
> 93, Daehak-ro, Nam-gu, Ulsan, 44610 Republic of Korea
> minkyupark at ulsan.ac.kr
> +82-52-259-1473
> ==================================================
>
> On 4 Mar 2021, at 9:25 PM, M.Golmoammadi <mahsa.arad1393 at gmail.com> wrote:
>
> Hi
> I am trying to simulate a magnetic system which is based on ferrite with
> Quantum Espresso. As the first step, I tried to run ''vc-relax'' input file
> for monitoring the changes of cell_parameters after running ''relax
> calculation''.
> As the fact that my structure is an antiferromagnetic structure, I tried
> to set spin down and spin up for that in ''pw.input'' file. I set necessary
> parameters which is needed for spin polarized calculation as you can see
> here:
> **************************
>   starting_magnetization(1) = -1.0,
>   starting_magnetization(2) = 1.0,
>   ecutwfc   = 30,
>   noncolin  = 2,
>   angle1(1) = 55.3663,
>   angle1(2) = -30.0,
>   angle2(1) = 55.3663,
>   angle2(2) = -30.0,
>   lda_plus_u = .true. ,
>   lda_plus_u_kind = 1
>   Hubbard_U(1) = 4,
>   Hubbard_U(2) = 4,
> ********************
> but, unfortunately, after running the input file, I see this error and my
> structure didn't have any changes at all. I mean, did not apply any
> magnetization to this system and structure. I know that the ferrite based
> structures have high spin polarization and I have to set that in my input
> file, But I don't know how to do this in my pw input file.
> ***********************************************
>
> =------------------------------------------------------------------------------=
> -------------------------------------------------------
>
>
>
>
>
>
>
> *Primary job  terminated normally, but 1 process returned a non-zero exit
> code.. Per user-direction, the job has been aborted.
> -------------------------------------------------------
> --------------------------------------------------------------------------
> mpirun detected that one or more processes exited with non-zero status,
> thus causing the job to be terminated. The first process to do so was:
> Process name: [[29871,1],1]   Exit code:    2 *
> ***************************
> it is noteworthy that I changed #nstep from 100 to 200, but I didn't
> observe any changes again.
> I would be really thankful, if you can help me to solve this problem or
> suggest a way for introducing high spin ferrite magnetization to a system
> which QE be able to solve and run that file.
>
> best regards
> Mahsa Golmohammadi
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>
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