[Wien] How to create the magnetic structure in the 110 plane for fcc lattice ?

[Laurence Marks]

Here is a procedure:
1) Work out how to create a structure appropriately ordered the way you
want along the appropriate direction.
2)  Check the structure using a visualization code, and also check the
magnetism is what you want.
3) Label in the case.struct file the atoms, for instance as Ni1 and Ni2 for
the "Up" and "Dn" spins respectively.
4) During the initialization, appropriately pick during instgen_lapw your
Ni1 to be Up etc
5) As appropriate, pick other atoms to be non-magnetic.
6) Run, hoping that you have done it right. Check how the magnetism changes
from the case.scfm file.

You will note that I have not given you a true "procedure". Wien2k is a
research tool, and people on the listserv are not paid to provide you with
recipes for you to follow. Of course many people will provide you with a
recipe if you pay them. Maybe Dr Delamora will provide this to you for
free, although I would not encourage this.

Asking for a "procedure" is really not appropriate for this list in my
opinion.

On Sat, Feb 8, 2020 at 12:09 PM Abderrahmane Reggad <abde.reggad at gmail.com>
wrote:

> Hello wien users
>
> In a previous message Dr delamora have given me the procedure to create
> the magnetic structure of NiO in the 111 plane (afm II) as in the following
> link:
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11519.html
> <https://urldefense.proofpoint.com/v2/url?u=https-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_msg11519.html&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=mnXQDe2DP5u1EVceElbxDqzJSZMJf8Lq6StRzcSxckc&s=odnogCeJHxQWmWFG2ooyiDqSVM3mq5D3ya9qetHrO0E&e=>
>
> Now I want to create a magnetic structure in the 110 plane (afm III) for
> compounds like NiO in the NaCl structure.
>
> I need the procedure to it
>
> --
> Dr. Abderrahmane Reggad
> Engineering Physics Laboratory
> Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000,
> Algeria
> Tel: +213(0)561861963 - Algeria
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-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: www.numis.northwestern.edu/MURI
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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