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

[Abderrahmane Reggad]

Thanks Pr Laurence for the procedure

and I am the one in Algeria which encouraged the use of wien2k code at a
wide level and I hope inviting all the authors off the code in Algeria.

I am woring on and you can check my site and our facebook group

https://wien2k-algerien1970.blogspot.com

https://www.facebook.com/groups/wien2k.Algeria/

My best regards

On Sat, 8 Feb 2020 at 19:30, Laurence Marks <laurence.marks at gmail.com>
wrote:

> 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
>> _______________________________________________
>> Wien mailing list
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>>
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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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>


-- 
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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