Re: [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  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 for Windows 10
 
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  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
minkyup...@ulsan.ac.kr
+82-52-259-1473
==

On 4 Mar 2021, at 9:25 PM, M.Golmoammadi  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
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@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@lists.quantum-espresso.org

Re: [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  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  for
> Windows 10
>
>
>
> *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  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
>
> minkyup...@ulsan.ac.kr
>
> +82-52-259-1473
>
> ==
>
>
>
> On 4 Mar 2021, at 9:25 PM, M.Golmoammadi  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
>
> ___
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users@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@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@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
___
Quantum ESPRESSO is supported by