Not triclinic! [was: Re: [Wien] Problem creating struct files from VASP contcar files]

[Florent Boucher]

Dear Wien users,
I would like to give you also some tips for cell transformations.
If you have a cif or shelx or ICSD file, you can use the demo version of
the Endeavour package (sorry it is a windows tool)
http://www.crystalimpact.com/endeavour/index.html
It includes a very good tools for searching for higher symmetry. So, you
can use it to transform the triclinic primitive cell into a monoclinic
centered one.
Endeavour can also be used after a full cell relaxation without symmetry
constrain (as it is done in VASP) to recover the full symmetry.
It is also very convenient to find a magnetic symmetry.

I would like then to suggest an other software (still windows) that can
be use to transform the cell either in an other setting (beta monoclinic
to gamma for instance) or into a lower/higher space group symmetry
according to the space group relations (International Tables).
Have a look at
http://www.ccp14.ac.uk/tutorial/powdcell/
Regards
Florent


Doug du Boulay a e'crit:

>On Tuesday 13 January 2004 06:56, Gus Hart wrote:
>  
>
>>Doug du Boulay and Peter Blaha have been thinking in WIEN2K mode to long...
>>    
>>
>
>Granted, but it is not just Wien2k. For better or worse, I would say almost 
>all crystallographic software works purely with standard cell settings, 
>because they're standards. If you choose to use a setting of lower metric 
>symmetry, thats the price you pay. 
>
>  
>
>>If one has a primitive cell (say from VASP), how do you convert it to a
>>struct file? Many cases I have done for base-centered monoclinic are very
>>difficult. One took me several days before I finally found the *magical*
>>transformation...
>>    
>>
>
>Not a specific answer, but maybe you can find a pointer to an algorithm here:
>http://xtal.sourceforge.net/man/creduc-desc.html. For an indirect method, if 
>you could produce a CIF then PLATON http://www.cryst.chem.uu.nl/platon/
>could probably identify the correct cell choice and convert all sites for you.
>
>Good luck with your transformations.
>Doug
>
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>Wien at zeus.theochem.tuwien.ac.at
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>
>  
>


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| Florent BOUCHER                    |                                     |
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