[Wien] Interactive crystal builder/editor

[Rocquefelte]

I also use PowderCell for similar purposes. For example, when the space 
group is C2/c you should use B2/b in Wien2k. In such a case, powdercell 
allows you to transform the conventional C2/c setting to Wien2k setting 
(B2/b).
In addition, in some cases you could have some error messages when using 
cif2struct utility. Usually, I simply remove the line corresponding to 
the error message and then it works.

So, in conclusion to initialize a Wien2k calculation I usually use the 
following programs:
- Endeavour (or Diamond)
- Powdercell if a change of setting is needed
- cif2struct

The other advantage of such procedure is that you can compare the bond 
lengths between endeavour and case.outputnn. In some cases, it allows 
you to check if you have no setting problems ...

Regards

Xavier

 



Gerhard Fecher a écrit :
> 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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