[Wien] Bi2Se3 atomic positions in wien2k structure file.

[Naseem Hassan]

Dear Professor Marks,

Surely you are advising me right. The similar question was asked by another
student but was not entertained on the mailing list. For example to
generate ZnAl2O4 structure. We just select 3 atoms in Strucgen and give
positions Zn (0.125,0.125,0.125), Al (0.5,0.5,0.5) and O(0.25,0.25,0.25)
along with selecting space group #227. It generates 14 atoms primitive cell
aumatically. If we see the wycoff positions for the space group# 227 (
http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=227&gor=1)
I would never have idea how many atoms should I select and how to give
positions of these values. I will definitely read wycoff positions in depth
But kindly through some light on my confusion.

Thank You Sir Marks and McDermott.



On Thu, Feb 6, 2014 at 8:59 PM, Laurence Marks <L-marks at northwestern.edu>wrote:

> I suggest that you do a Google Search e.g.
>
>
> https://www.google.com/search?q=wycoff+positions&oq=wycoff+positions&aqs=chrome..69i57.4946j0&sourceid=chrome&ie=UTF-8#q=wyckoff+positions&spell=1
>
> On Thu, Feb 6, 2014 at 9:30 AM, Naseem Hassan <raheskoon at gmail.com> wrote:
> > Dear Sir,
> >
> > Thank you so much for your input. Sir, if possible kindly teach me how to
> > extract position from the fallowing wycoff position. Please help because
> it
> > will be a general skill that will add to my knowledge.
> >
> >
> http://cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=166&grha=hexagonal
> >
> >
> > Thank You Sir,
> > Naseem (A beginner)
> >
> >
> >
> > On Thu, Feb 6, 2014 at 7:55 PM, McDermott Eamon John Gordon
> > <eamon.mcdermott at tuwien.ac.at> wrote:
> >>
> >> Crystallography.net appears to have the structure you want:
> >> http://www.crystallography.net/9011965.html
> >>
> >> Simply download the .CIF file and use 'cif2struct'.
> >>
> >> Regards,
> >>
> >> --
> >> Eamon McDermott, M.Sc.
> >> Institute of Materials Chemistry, TU Wien
> >> eamon.mcdermott at tuwien.ac.at
> >> Office: +43 (1) 58801-165304
> >> Scheduling: http://doodle.com/eamon.mcdermott
> >>
> >> On Feb 6, 2014, at 3:35 PM, Naseem Hassan <raheskoon at gmail.com> wrote:
> >>
> >> Dear Users,
> >>
> >> This is strange but what else I can do except reporting it. I am unable
> to
> >> download the attachment from the fallowing email which is in the archive
> >> (probably never attached).
> >>
> >>
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08497.html
> >>
> >> Kindly suggest me how can I make Bi2Se3 structure file ? The space group
> >> is
> >>
> >> space group R3m (166)and structure is hexagonal. But I do not know how
> >> many atoms should
> >>
> >> I generate for structure file and what are the positions for respective
> >>
> >> atoms ? I would appreciate if some one help how to find position
> >>
> >> from the official link below, in this way I will learn alot.
> >>
> >>
> >>
> http://cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=166&grha=hexagonal
> >>
> >>
> >>
> >> Best wishes
> >>
> >> Naseem (A beginner in wien2k code)
> >>
> >> _______________________________________________
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> >> Wien at zeus.theochem.tuwien.ac.at
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> >> SEARCH the MAILING-LIST at:
> >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> >>
> >>
> >>
> >> _______________________________________________
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> >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> >>
> >
>
>
>
> --
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu 1-847-491-3996
> "Research is to see what everybody else has seen, and to think what
> nobody else has thought"
> Albert Szent-Gyorgi
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