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

[박민규]

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<mailto:minkyupark at ulsan.ac.kr>
+82-52-259-1473
==================================================

On 4 Mar 2021, at 9:25 PM, M.Golmoammadi <mahsa.arad1393 at gmail.com<mailto: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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