Dear Murugan
I'm also working on the antiferromagnetic calculation and for the materials
that have high symmetry like cubic systems, we do not need to use supercell
function to do that like the examples of Cr and NiO.
The antiferromagnetic structure of your material is linked below:
Good luck
@zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] Position of Atoms in AFM calculation.
Dear Murugan
I'm also working on the antiferromagnetic calculation and for the materials
that have high symmetry like cubic systems, we do not need to use supercell
function to do that like the examples of Cr and NiO
-- Origin message --
From：Víctor_Lua~na Cabal vic...@fluor.quimica.uniovi.es
To：A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at
Subject：Re: [Wien] Position of Atoms in AFM calculation.
Date：2015-05-01 22:16:44On Fri, May 01, 2015 at 06:08:28PM
On Fri, May 01, 2015 at 06:08:28PM +0530, Murugan Sundareswari wrote:
Thanks a lot.its is not frustating, but it is confusing, each one of you
have given different answer.it will take time for me to do calculation.i
will definetly come back with some more doubts please help me like this
thanks
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
I think the problem, to be quite honest with you,
is that you have never actually known what the question is.
Ciao Gerhard
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De: wien-boun...@zeus.theochem.tuwien.ac.at
wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Víctor Luaña Cabal
vic...@fluor.quimica.uniovi.es
Enviado: viernes, 1 de mayo de 2015 09:16 a. m.
Para: A Mailing list for WIEN2k users
Cc: Victor Luaña
Asunto: Re: [Wien] Position of Atoms in AFM
An: A Mailing list for WIEN2k users
Cc: gtavizon
Betreff: Re: [Wien] Position of Atoms in AFM calculation.
Gerhard,
No, Murugan is right, it is DyPdBi
Although I found in the structure base find it
a=b=c=6.643
Dy: 0,0,0
Pd: 3/4,3/4,3/4
Bi: 1/2,1/2,1/2 and Murugan has 1/4,1/4,1/4
In terms of frustration
-mainz.de
Enviado: viernes, 1 de mayo de 2015 12:50 p. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] Position of Atoms in AFM calculation.
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
I think the problem, to be quite honest with you,
is that you have never actually known what
: [Wien] Position of Atoms in AFM calculation.
No. its wrong
now you have Dy2PdBi instead of DyPdBi
you need to make a suitable supercell, or use a P instead of a F cell and
distinguish the Dy atoms in a suitable way such that you can set spins of
opposite direction
you also will need LDA+U
No. its wrong
now you have Dy2PdBi instead of DyPdBi
you need to make a suitable supercell, or use a P instead of a F cell and
distinguish the Dy atoms in a suitable way such that you can set spins of
opposite direction
you also will need LDA+U, otherwise the Nd 4f states will appear at the
: [Wien] Position of Atoms in AFM calculation.
No. its wrong
now you have Dy2PdBi instead of DyPdBi
you need to make a suitable supercell, or use a P instead of a F cell and
distinguish the Dy atoms in a suitable way such that you can set spins of
opposite direction
you also will need LDA+U, otherwise
Dear Murugan,
The Cr example has BCC symmetry, your compound is FCC.
You have to be more explicit in your letter.
I looked at the structure;
DyPd make a ZnS structure, that is, it is diamond-like. Bi is
non-magnetic.
Dy will certainly have a
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