Dear
Xavier,<br><br> Thank you very much for your suggestion. This will definitely help us to do the required calculations.<br><br><div class="gmail_quote">2010/1/31 Rocquefelte <span dir="ltr"><<a href="mailto:Xavier.Rocquefelte@cnrs-imn.fr">Xavier.Rocquefelte@cnrs-imn.fr</a>></span><br>
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shamik chakrabarti a écrit :
<div class="im"><blockquote type="cite">Dear Wien2k users,<br>
<br>
We can do surface calculation by
creating one slab separated from the rest of the supercell. My question
is can we create more than one slab in a single direction in Wien2k?</blockquote>
<br></div>
YES<div class="im"><br>
<br>
<blockquote type="cite"> ....We need slab calculation in which few slabs remain
separated along say z direction. <br>
</blockquote>
<br></div>
This is the definition of a supercell calculation for slabs. Lets
consider a slab in the (a,b) plane. After creating this slab (slab
width 4 angstrom) you simply need to change the c parameter (14
angstrom for instance) and recalculate the z-coordinates in order to
include some vacuum (10 angstrom) between the slabs (given by the
periodicity along c). <br>
<br>
Regards<br>
<br>
Xavier<br>
<br>
<blockquote type="cite"><div class="im"> Thank you in advance...<br>
<br>
Shamik Chakrabarti<br>
Research Scholar<br>
IIT Kharagpur<br>
INDIA <br>
<br>
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