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-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 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: vic...@fluor.quimica.uniovi.es ! ! phone: +34-985-103491 fax: +34-985-103125 ! +--------------------------------------------+ GroupPage : http://azufre.quimica.uniovi.es/ (being reworked) _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
DyPdBi.struct-orig
Description: DyPdBi.struct-orig
DyPdBi.struct-P
Description: DyPdBi.struct-P
DyPdBi.struct
Description: DyPdBi.struct
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