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

2021-03-04 Thread M.Golmoammadi 
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

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

2021-03-04 Thread 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
minkyup...@ulsan.ac.kr
+82-52-259-1473
==

On 4 Mar 2021, at 9:25 PM, M.Golmoammadi 
mailto:mahsa.arad1...@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
___
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

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

2021-03-04 Thread 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
___
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