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Dear Wien users, <br>
I would like to give you also some tips for cell transformations. <br>
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)<br>
<a class="moz-txt-link-freetext" href="http://www.crystalimpact.com/endeavour/index.html">http://www.crystalimpact.com/endeavour/index.html</a><br>
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.<br>
Endeavour can also be used after a full cell relaxation without
symmetry constrain (as it is done in VASP) to recover the full symmetry.<br>
It is also very convenient to find a magnetic symmetry.<br>
<br>
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).<br>
Have a look at<br>
<a class="moz-txt-link-freetext" href="http://www.ccp14.ac.uk/tutorial/powdcell/">http://www.ccp14.ac.uk/tutorial/powdcell/</a><br>
Regards<br>
Florent<br>
<br>
<br>
Doug du Boulay a écrit :<br>
<blockquote type="cite"
cite="mid200401131202.56334.ddb@R3401.msl.titech.ac.jp">
<pre wrap="">On Tuesday 13 January 2004 06:56, Gus Hart wrote:
</pre>
<blockquote type="cite">
<pre wrap="">Doug du Boulay and Peter Blaha have been thinking in WIEN2K mode to long...
</pre>
</blockquote>
<pre wrap=""><!---->
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.
</pre>
<blockquote type="cite">
<pre wrap="">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...
</pre>
</blockquote>
<pre wrap=""><!---->
Not a specific answer, but maybe you can find a pointer to an algorithm here:
<a class="moz-txt-link-freetext" href="http://xtal.sourceforge.net/man/creduc-desc.html">http://xtal.sourceforge.net/man/creduc-desc.html</a>. For an indirect method, if
you could produce a CIF then PLATON <a class="moz-txt-link-freetext" href="http://www.cryst.chem.uu.nl/platon/">http://www.cryst.chem.uu.nl/platon/</a>
could probably identify the correct cell choice and convert all sites for you.
Good luck with your transformations.
Doug
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</pre>
</blockquote>
<br>
<br>
<pre cols="80" class="moz-signature">--
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| Institut des Matériaux Jean Rouxel | <a class="moz-txt-link-freetext" href="Mailto:Florent.Boucher@cnrs-imn.fr">Mailto:Florent.Boucher@cnrs-imn.fr</a> |
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