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

[M.Golmoammadi]

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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