[QE-users] error in applying magnetic properties offerritebased materials

[Pietro Delugas]

Dear Mahsa 

Ah ok no error just reached the maximum number of iterations without reaching convergence. 

I would first try to make converge the collinear case ( nspin=2)  and then use that density to start the non-collinear calculation if needed. 

As you are using DFT+U you may try to use starting_ns_eigenvalue ( https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm478)  for choosing your starting spin occupation.  

Kind regards  - Pietro 

Sent from Mail for Windows 10

From: M.Golmoammadi
Sent: Saturday, March 6, 2021 2:31 PM
To: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] error in applying magnetic properties offerritebased materials

  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 
 
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From: M.Golmoammadi
Sent: Thursday, March 4, 2021 1:41 PM
To: Quantum ESPRESSO users Forum
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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_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users at lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
 
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users at lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

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