[Wien] Position of Atoms in AFM calculation.

[delamora]

Here I am sending the structure from the ICSD (Find it)
    *.struct-orig
with F symmetry
After using "supercell" and you get a P symmetry, then you differentiate two Dy as Dy1 and two as Dy2;
    *.struct-P
with "sgroup" it will change to tetragonal;
    *.struct
this structure crystallographically speaking is B, but since the two Dy have different spin orientations then magnetically speaking it is P.
If I am not wrong then you can go from Dy1 to Dy2 by shifting by 1/2,1/2,1/2 as with Cr. 
The only difference is that in in Cr you have a cubic cell.

The other possibility is to expand in the 1,1,1 direction, but there you have the problem that 1,1,1 planes are 3 instead of two and this process is more complicated.

By the way, if Víctor Luaña Cabal sends you a letter from "polonium" do not open it, it may be radiactive!!! Sorry, it is a joke.
________________________________________
De: wien-bounces at zeus.theochem.tuwien.ac.at <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de Víctor Luaña Cabal <victor at 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 calculation.

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 all

Pablo,

1) Lev Kantorovich (or Kantorovitch) from King's College London
   has a long tradition working on contact microscopies from
   a theoretical point of view.

2) His webpage is

<https://www.kcl.ac.uk/nms/depts/physics/people/academicstaff/kantorovich.aspx>

3) Some of the codes useful for your purpose can be found on
   <http://www.mth.kcl.ac.uk/~lev/codes/index.html>

Good international labor day,
                             Dr. Víctor Luaña
--
     .  .    "Research is to see what everybody else has seen, and to
    / `' \   think what nobody else has thought"-- Albert Szent-Gyorgi
   /(o)(o)\
  /`. \/ .'\  "Lo mediocre es peor que lo bueno, pero también es peor
 /   '`'`   \ que lo malo, porque la mediocridad no es un grado, es una
 |  \'`'`/  | actitud" -- Jorge Wasenberg, 2015
 |  |'`'`|  | (Mediocre is worse than good, but it is also worse than
  \/`'`'`'\/  bad, because mediocrity is not a grade, it is an attitude)
===(((==)))==================================+=========================
! Dr.Víctor Luaña, in silico chemist & prof. !
! Departamento de Química Física y Analítica !
! Universidad de Oviedo, 33006-Oviedo, Spain !
! e-mail:   victor at fluor.quimica.uniovi.es   !
! phone: +34-985-103491  fax: +34-985-103125 !
+--------------------------------------------+
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