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

[M.Golmoammadi]

  Dear Pietro
Thanks for your answer, we didn't observe an explicit error, only 100
iteration runs, but no convergence; and our structure didn't change at all
and convergence did not happen. what we think is that convergence did not
happen in our system at all, and that is because of not applying *''high
spin'' for Fe* to this atomic system.
as an alternative way, we examine this structure with VASP, and there we
did not observe convergence problem and converged after a while, but the
resulting structure in comparison of experimental data has been changed
incredibly.
I think what can solve our problem is solving convergence problems by
applying high spin for Fe atoms in my structure. But I do not know how to
introduce high spin to have successful convergence.
thanks ahead
Mahsa

On Fri, Mar 5, 2021 at 6:21 PM Pietro Delugas <pdelugas at sissa.it> wrote:

> Dear Mahsa
>
> The error message  you posted is the one of the MPI library. The error
> message from the program should printed out in the ouput file could you
> post that one?
>
> Regards
>
> Pietro
>
>
>
> Sent from Mail <https://go.microsoft.com/fwlink/?LinkId=550986> for
> Windows 10
>
>
>
> *From: *M.Golmoammadi <mahsa.arad1393 at gmail.com>
> *Sent: *Thursday, March 4, 2021 1:41 PM
> *To: *Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> *Subject: *Re: [QE-users] error in applying magnetic properties of
> ferritebased materials
>
>
>
> 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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