[Pw_forum] Magnetization in 2-atom unit cell/corresponding supercell*

[Ricardo Afonso]

Please provide the input files for the supercell and the 2-atom unit cell.

My guess is that by building your supercell you may not have follow the
same symmetry for 2-atom unit cell, if so then you will compensate
differente the total magnetic moment to a different value. QE seems to
assign the same pseudo potential for atoms in their simmetric position, if
I'm not wrong. So you may have a longer calculation by using supercell, but
it should "assign" equivalently each atom. Unfortunately I have not come
across the QE code yet, but for my experience, it looks something like
this, possibly.

Best Regards.

On 7 August 2017 at 12:13, Raji Abdulrafiu <tunderaji at gmail.com> wrote:

>
> Dear Colleagues,
>
> Kindly help me to clarify the following: I was dealing with a system which
> in its ground pristine state should have a magnetic moment of zero. When  I
> performed both scf and relax  calculations of a simple 2-atom unit cell of
> the system, the total/absolute magnetic moments was indeed zero. However,
> on performing supercell scf/relax calculations (consisting of 128 atoms)
> for the same system, with the same pseudopotentials, while keeping all the
> calculation parameters used for 2-atom unit cell constant for the supercell
> (except for the k-points), the total (absolute) magnetization) are now
> ~10.49 (12.94) Bohr mag/cell. I had thought the magnetization should be
> zero, as obtained for the 2-atom cell. Could you please help to clarify
> this, perhaps, I am missing something?
>
> Thank you very much for your kind attention.
>
> AT Raji.
>
> ​*please note that I sent the same request earlier but got no response up
> till now.​
>
>
> --
>
> ---------
>
>
>
> *Abdulrafiu Tunde RAJISchool of Interdisciplinary Research and Graduate
> Studies (SIRCGS), University of South Africa (UNISA),*
>
> *Mucklenuek,*
>
>
>
>
> *Pretoria 0003,South Africa.------------*
>
>
>
> --
>
> ---------
>
>
>
> *Abdulrafiu Tunde RAJI, PhD (Physics)School of Interdisciplinary Research
> and Graduate Studies (SIRCGS), University of South Africa (UNISA),*
>
> *Mucklenuek,*
>
>
>
>
>
> *Pretoria 0003,South Africa.Tel: +27-12-429-4201------------*
>
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-- 
Ricardo Afonso
Student of Magnetism and Superconductivity Group
Federal University of Sao Carlos
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