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Dear Alpa Dashora,<br>
<br>
<br>
For surfaces what we do is to remove a piece of the bulk structure in<br>
order to leave an empty space above the surface. Beware that the empty<br>
space should be large enough to avoid the (unphysical) interaction of<br>
the top of the surface with the bottom of its periodic image. So, a<br>
simple way to do that is to expand the unit cell in one direction.<br>
<br>
Hope this help,<br>
Pascal<br>
<br>
<br>
<br>
alpa dashora a écrit :<br>
<span style="white-space: pre;">> <br>
> Dear WIEN2k users,<br>
> <br>
> Till date, I have performed the Wien2k code for bulk studies.
Now I<br>
> wish to calculate the electronic structure of thinfilms or
surface<br>
> using Wien2k. I request you to provide the preliminary details
to<br>
> do so. What are the changes in structure file?<br>
> <br>
> <br>
> <br>
> Thanks in advance.<br>
> <br>
> -- Alpa Dashora<br>
> <br>
>
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> <br>
> <br>
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<br>
- -- <br>
Dr. pascal Boulet, computational chemist<br>
Laboratoire Chimie Provence, UMR 6264<br>
University of Aix-Marseille I<br>
Avenue Escadrille Normandie-Niemen<br>
13397 Marseille Cedex 20<br>
France<br>
**********<br>
Tel. (+33) (0)491.63.71.17<br>
Fax. (+33) (0)491.63.71.11<br>
**********<br>
<a class="moz-txt-link-freetext" href="http://www.lc-provence.fr">http://www.lc-provence.fr</a><br>
<a class="moz-txt-link-freetext" href="http://allos.up.univ-mrs.fr/boulet">http://allos.up.univ-mrs.fr/boulet</a><br>
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