[Wien] The magnetic structure for zinc blende non magnetic structure

[delamora]

If it exists then you can take an alternative path;

you have an F cell

With supercell you make a 2x2x2 cell and save it as F

In Struct Gen you add the coordinates of the Ni atoms if it is an integer then you put "1" in the next space after Ni, for example

the coordinates are

.75 0.0 0.25 => 1

.25 0.0 0.25 => 0.5

then SGroup will change the cell to a trigonal cel with two Ni and two S, so you can put Ni up and Ni dn

________________________________
De: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de delamora <delamora at unam.mx>
Enviado: sábado, 16 de septiembre de 2017 02:24:22 p. m.
Para: wien at zeus.theochem.tuwien.ac.at
Asunto: Re: [Wien] The magnetic structure for zinc blende non magnetic structure


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I searched for the NiS structure with Zincblende structure and I did not find it

Does it exist?

________________________________
De: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de Abderrahmane Reggad <jazairdz at gmail.com>
Enviado: viernes, 15 de septiembre de 2017 04:49 a. m.
Para: wien at zeus.theochem.tuwien.ac.at
Asunto: [Wien] The magnetic structure for zinc blende non magnetic structure

Dear Delamora and wien users

In a previous post about the magnetic structure of the non magnetic NaCl structure of NiO, Dr Delamora provided us in detail how to get this magnetic structure ( https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11519.html  ).

Now I need the magnetic structure for the zinc blende phase (non magnetic phase) of NiS with lattic parameter a= 5.12 A.


Best regards
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