[Wien] Interactive crystal builder/editor

[Gerhard Fecher]

I use also  Endeavour,
the nice thing is that you can reset the symmetry to P1 
thats helpfull for the hexagonal cases were Wien may not read the standard cif structure files found in some data bases.

Other crystallography programs (e.g. Powdercell that comes free from BAM: http://www.bam.de/de/service/publikationen/powder_cell_a.htm)
are also helpfull as they are able to change easily the symmetry of the crystal to super- or subgroups (needs indeed some good knowledge of space group symmetries).


Ciao
Gerhard

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
________________________________________
Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Rocquefelte [Xavier.Rocquefelte at cnrs-imn.fr]
Gesendet: Donnerstag, 21. Mai 2009 20:57
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Interactive crystal builder/editor

Here is the web site for VESTA

http://www.geocities.jp/kmo_mma/crystal/en/vesta.html

Xavier

Rocquefelte a écrit :
> Dear Oleg,
>
> In my case, I am using Diamond and/or Endeavour
> (http://www.crystalimpact.com/) which allow to built the structure and
> then save in cif format.
> After I simply use cif2struct converter. These two programs are not free
> but very useful (possibility to search the symetry in endeavour).
> Additionally the demo version allows to save in cif format.
>
> You also have another interesing program able to read wien2k files,
> which is VESTA. This program is a free of charge 3D visualisation
> program with many interesting functionalities.
>
> Regards
>
> Xavier
>
> Oleg Rubel a écrit :
>
>> Thank you very much, Laurence.
>>
>> My feeling is that these programs are not really builders (except for the structeditor). Regarding viewers, I am fully satisfied with XCRYSDEN. Structeditor has no GUI.
>>
>> But thank you any way.
>>
>> Oleg
>>
>>
>> --
>> Oleg Rubel, PhD
>> Scientist
>> Thunder Bay Regional Research Institute
>> 290 Munro St
>> Thunder Bay, ON
>> P7A  7T1, Canada
>> Phone: +1-807-7663350
>> Fax: +1-807-3441948
>> E-mail: rubelo at tbh.net
>> Homepage: http://www.tbrri.com/~orubel/
>>
>>
>>>>> Laurence Marks <L-marks at northwestern.edu> 05/20/09 12:14 PM >>>
>>>>>
>>>>>
>> My 2 cents; I would be interested in others:
>>
>> a) Cryscon, Shape Software. Can read Wien2k struct files and does a
>> good job transforming cells, output to cif. Latest version tries to
>> find the symmetry, but I've rarely got it to work. Shareware,
>> windows/linux/mac.
>> b) The latest pre-release Jmol (11.7.36 or higher) can read struct
>> files, thanks to Bob Hanson. Jmol does a lot with good graphics so you
>> might be able to edit with it, not sure. Free.
>> c) I frequently use cif files and edit these (very simple), using a
>> viewer such as ATOMS (Shape Software). Demo version has ugly "ATOMS"
>> over viewer, windows/linux/mac, very commonly used in inorganic
>> chemisty.
>> d) structeditor in Wien2k (never used it myself).
>>
>> On Wed, May 20, 2009 at 9:21 AM, Oleg Rubel <rubelo at tbh.net> wrote:
>>
>>
>>> Dear Scott,
>>>
>>> thank you for pointing out the converters. Can you suggest any package, which is reasonably priced or even free?
>>>
>>> Thank you,
>>>
>>> Oleg
>>>
>>>
>>>
>
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>

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