<div>Dear Lin, </div>
<div>Thank you very much for your answer. I will definitely go through the archives now you have mentioned supercell approach. </div>
<div> </div>
<div>Best Regards,</div>
<div>Vikas<br><br></div>
<div class="gmail_quote">On Wed, Jun 2, 2010 at 5:07 AM, Ngoc Linh Nguyen <span dir="ltr"><<a href="mailto:nnlinh@sissa.it">nnlinh@sissa.it</a>></span> wrote:<br>
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<div class="h5">Vikas Varshney wrote:<br>> Dear All,<br>><br>> My final motivation is to simulate adsorption of several small<br>> molecules on Al2O3 slab. The strategy I am undertaking (and hence I<br>> have few questions) is below. Please correct me if I am wrong at any<br>
> stage of my calculation.<br>><br>> I want to get the ground state of the Al2O3 slab. In this regard, I<br>> got the unit cell of Al2O3 which is trigonal ( Space group R-3c, point<br>> group D3d, 30 atoms) . This is not the primitive unit cell (which is<br>
> rhombhohedral and contain 10 atoms). The reason is to eventually<br>> simulate 0 0 1 surface. It seems that the structure consist of 2 basis<br>> atoms. The rest are defined by different symmetry operations for the<br>
> point group of Al2O3.<br>><br>> Is is possible to make use of symmetry operations and run the<br>> calculation on unit cell of Al2O3 by specifying only two basis atoms<br>> and then run slab calculation with 30 atoms? Or should I just create<br>
> a 30 atom unit cell with vacuum along Z direction in a slab geometry<br>> and relax it?<br></div></div>I am not clear about your question much.<br>Anyway, I do the simulation of adsorption on the slab by form a<br>
supercell that stores the substrate + vacuum + adsorbate atoms.<br>You can see in previous archives to understand how to form a supercell.<br><br>Best,<br><br>Linh<br><br><br><br><br><br><br><br><br>> Best Regards,<br>
> Vikas<br>><br>><br>> ------------------------------------------------------------------------<br>><br>> _______________________________________________<br>> Pw_forum mailing list<br>> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
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c/o: SISSA & CNR-INFM Democritos,<br> via Beirut 2-4, 34014 Trieste (Italy)<br> email: <a href="mailto:nnlinh@sissa.it">nnlinh@sissa.it</a><br> phone: +39 04 03787 319<br> skype: ngoclinh84phys<br>-----------------------------------------------------<br>
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