<p dir="ltr">Thanks a lot.its is not frustating, but it is confusing, each one of you have given different <a href="http://answer.it">answer.it</a> will take time for me to do calculation.i will definetly come back with some more doubts please help me like this thanks all</p>
<div class="gmail_quote">On Apr 30, 2015 9:01 PM, "delamora" <<a href="mailto:delamora@unam.mx">delamora@unam.mx</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Gerhard,<br>
No, Murugan is right, it is DyPdBi<br>
Although I found in the structure base "find it"<br>
a=b=c=6.643<br>
Dy: 0,0,0<br>
Pd: 3/4,3/4,3/4<br>
Bi: 1/2,1/2,1/2 and Murugan has 1/4,1/4,1/4<br>
In terms of frustration this difference does not make a difference, since Bi is magnetically "neutral".<br>
Saludos<br>
<br>
Pablo<br>
________________________________________<br>
De: <a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a> <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a>> en nombre de Fecher, Gerhard <<a href="mailto:fecher@uni-mainz.de">fecher@uni-mainz.de</a>><br>
Enviado: jueves, 30 de abril de 2015 10:05 a. m.<br>
Para: A Mailing list for WIEN2k users<br>
Asunto: Re: [Wien] Position of Atoms in AFM calculation.<br>
<br>
No. its wrong<br>
now you have Dy2PdBi instead of DyPdBi<br>
<br>
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<br>
you also will need LDA+U, otherwise the Nd 4f states will appear at the Fermi energy<br>
<br>
A description of different types of AFM order in Heusler compounds are given in the Landolt Börnstein (I don't remember the issue)<br>
<br>
Ciao<br>
Gerhard<br>
<br>
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:<br>
"I think the problem, to be quite honest with you,<br>
is that you have never actually known what the question is."<br>
<br>
====================================<br>
Dr. Gerhard H. Fecher<br>
Institut of Inorganic and Analytical Chemistry<br>
Johannes Gutenberg - University<br>
55099 Mainz<br>
and<br>
Max Planck Institute for Chemical Physics of Solids<br>
01187 Dresden<br>
________________________________________<br>
Von: <a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a> [<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a>] im Auftrag von Murugan Sundareswari [<a href="mailto:sundare65wien@gmail.com">sundare65wien@gmail.com</a>]<br>
Gesendet: Donnerstag, 30. April 2015 15:42<br>
An: A Mailing list for WIEN2k users<br>
Betreff: [Wien] Position of Atoms in AFM calculation.<br>
<br>
Dear wien 2k users<br>
I am working on the compound DyPdBi. this compound is anti ferromagnetic upto 3.5K(experimental report). crystal structure is MgAgAs (216) .Dy (0,0,0),<br>
Pd (0.75,0.75,0.75) and Bi(0.25,0.25,0.25)<br>
I performed PBEsol calculation for above mentioned positions without considering AFM. I plotted band and DOS.<br>
Now i want to do AFM calculation again. I followed the steps given ,before trying with new compound i did for Cr, NiO.<br>
In my structure file for AFM calculation the position of each compound is as follows<br>
Dy 1 (000) and Dy2 (0.5,0.5,0.5 )<br>
Pd(0.25,0.25,0.25) Bi (0.75,0.75,0.75) . Am i correct . i am not sure of the positions.<br>
some one please confirm or correct me.<br>
Thanks in advance.<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
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<br>
<br>
9<br>
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