[Wien] Interactive crystal builder/editor

[Peter Blaha]

I'd like to draw your attention to    Jmol   (search google).

It is a java tool to display structures and recently they added WIEN2k 
support.
It is NOT a "blackbox" tool since at present you must submit 
"complicated" commands to make a certain task, but instead it is a 
"programming language" and would have the ability to create a powerful 
display/ editing/ builder tool, maybe interfacing it with our 
"structeditor" tool.



Rocquefelte schrieb:
> 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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-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-----------------------------------------