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shamik chakrabarti a écrit :
<blockquote
cite="mid:afc568ef1001302116p264afc7fw1b53f329880b709f@mail.gmail.com"
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>
YES<br>
<br>
<blockquote
cite="mid:afc568ef1001302116p264afc7fw1b53f329880b709f@mail.gmail.com"
type="cite"> ....We need slab calculation in which few slabs remain
separated along say z direction. <br>
</blockquote>
<br>
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
cite="mid:afc568ef1001302116p264afc7fw1b53f329880b709f@mail.gmail.com"
type="cite"> Thank you in advance...<br>
<br>
Shamik Chakrabarti<br>
Research Scholar<br>
IIT Kharagpur<br>
INDIA <br>
<br>
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</blockquote>
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