[Wien] about P63/mmc

[L. D. Marks]

Perhaps worth mentioning that both atoms and cryscon can read a .struct
file -- http://www.shapesoftware.com/. Not free, $360 & $60 but rather
powerful and the demo version is free and fully functional.

On Wed, 17 Aug 2005, Travis Sefzik wrote:

> I primarily use Crystalmaker (http://www.crystalmaker.com/  -  Apple
> and Windows), but Diamond (http://www.crystalimpact.com/  - PC only,
> I believe) is another nice program that I often use.
>
> I also use XCrysDen, which is extremely helpful as it is the only
> program that I know of that reads in .struct files (well, the only
> that I know of that is free).  It is at http://www.xcrysden.org (and
> is mentioned in the WIEN manual) and runs on all platforms.  You do
> have to understand a bit of crystallography to model with it though
> (the website mentioned in my last email helps much).
>
>
> -t
>
>
> On Aug 17, 2005, at 9:58 AM, Michael Gurnett wrote:
>
> > What modeling program would you recommend
> >
> > Michael
> > ----- Original Message ----- From: "Travis Sefzik"
> > <tsefzik at chemistry.ohio-state.edu>
> > To: "A Mailing list for WIEN2k users"
> > <wien at zeus.theochem.tuwien.ac.at>
> > Sent: Wednesday, August 17, 2005 3:26 PM
> > Subject: Re: [Wien] about P63/mmc
> >
> >
> >
> >> This site was given to me and has helped:
> >> http://www.cryst.ehu.es/cryst/get_wp.html
> >> Maybe a problem with site symmetry?
> >> The easiest thing to do is build structure in a modeling program
> >> and  save as .cif - then upload to w2web and let it convert it to
> >> a struct  file.
> >> -t
> >> On Aug 17, 2005, at 9:17 AM, zhoukj wrote:
> >>
> >>> Dear all
> >>>    I want to calculate Dysprosium which belongs to 194 P63/mmc
> >>> spacegroup. When I do structGen, it comes to 6 equivalent atoms,
> >>> which is wrong for P63/mmc.
> >>>   Have you met this condition? How did you solve it?
> >>>  Thanks a lot.
> >>>
> >>>
> >>>
> >>>
> >>> Sincerely yours,
> >>> Zhou Ke jin
> >>>
> >>>
> >>> ------------------------------------------------------------------
> >>>
> >>>                       Beijing Synchrotron Radiation Facility
> >>>
> >>>                       IHEP,CAS,100049   P.O.Box  918  2-7
> >>>
> >>>                       Tel:+86+10+88236375 mail:Kejin.Zhou at ihep.ac.cn
> >>>
> >>>                       21:14:58    2005-08-17
> >>> ------------------------------------------------------------------
> >>>
> >>>
> >>>
> >>>
> >>>
> >>>
> >>> _______________________________________________
> >>> Wien mailing list
> >>> Wien at zeus.theochem.tuwien.ac.at
> >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >>>
> >>>
> >> ---
> >> Travis Sefzik
> >> Grandinetti Group
> >> Chemistry Department
> >> The Ohio State University
> >> 100 W. 18th Ave.
> >> Columbus, OH 43210
> >> phone: (614) 292-8064
> >> fax: (614) 292-0559
> >> email: tsefzik at chemistry.ohio-state.edu
> >> home: www.chemistry.ohio-state.edu/~tsefzik
> >> _______________________________________________
> >> Wien mailing list
> >> Wien at zeus.theochem.tuwien.ac.at
> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >>
> >>
> >
> > _______________________________________________
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> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >
>
> ---
> Travis Sefzik
> Grandinetti Group
> Chemistry Department
> The Ohio State University
> 100 W. 18th Ave.
> Columbus, OH 43210
>
> phone: (614) 292-8064
> fax: (614) 292-0559
> email: tsefzik at chemistry.ohio-state.edu
> home: www.chemistry.ohio-state.edu/~tsefzik
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>

Note: if you have an old email address for me, please note that "nwu" has
been changed to "northwestern".
-----------------------------------------------
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60201, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
http://www.numis.northwestern.edu
-----------------------------------------------