[Wien] Type II AFM MnO

[delamora]

Just a comment;
The structure that you put as MnO is the usual rock salt structure, where the Mn form a FCC structure, you can arrange an antiferromagnetic structure by alternating Mg up and Mg dn in the 111 direction, which is what you put in the structure.
But the FCC structure with antiferromagnetic leads to what is called a geometrically frustrated system.

                  Pablo

________________________________________
De: wien-bounces at zeus.theochem.tuwien.ac.at <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de Manish Jain <mjain at physics.iisc.ernet.in>
Enviado: jueves, 5 de noviembre de 2015 02:48 a. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] Type II AFM MnO

Thank you Elias and Dr. Tran for the prompt replies and the help!

Regards,
Manish


On Thu, 5 Nov 2015, tran at theochem.tuwien.ac.at wrote:

> Hi,
>
> This is MnO.struct which corresponds to AFM II.
> In xcrysden you can increase the number of units shown
> on the screen with Shift-n.
>
> Xcrysden can also write the lattice vectors (in file .xsf with
> "Save XSF Structure").
>
> F. Tran
>
> On Thu, 5 Nov 2015, Manish Jain wrote:
>
>>
>>  Dear WIEN2K Users,
>>
>>  Does Wien2K write the lattice vectors out to a file somewhere?
>>
>>  I am trying to calculate the AFM II rock-salt structure of MnO. However,
>>  as MnO has several AFM configurations possible, I would like to be able to
>>  check which one of the attached structure files corresponds to which
>>  configuration. Unfortunately mere visualization of the struct file with
>>  xcryden does not help much as I would like to transform all the lattice
>>  vectors to (pseudo-) cubic supercells and then visualize the structures.
>>
>>  Could you please tell me where to look for the lattice vectors in the
>>  output files?
>>
>>  Thanks for all your help.
>>
>>  Regards,
>>  Manish
>>
>>  ----------------------------------------------
>>  Manish Jain
>>  Assistant Professor
>>  Department of Physics
>>  Indian Institute of Science
>>  Bangalore KA 560 012
>>  India
>>
>>  email: mjain at physics.iisc.ernet.in
>>  Phone: +91 80 2293 2858
>>  web  : http://www.physics.iisc.ernet.in/~mjain
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