<p>One method is to use software such as Cryscon or Crystalmaker to do much of the work for you, creating a cif file which you import into Wien2k.</p>
<p>Alternatively, you can use pen, paper and some thinking to work out the initial atomic positions.</p>
<p>---------------------------<br>
Professor Laurence Marks<br>
Department of Materials Science and Engineering<br>
Northwestern University<br>
<a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a> 1-847-491-3996<br>
"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>
Albert Szent-Gyorgi<br>
</p>
<div class="gmail_quote">On Feb 22, 2012 7:06 AM, "arqum hashmi" <<a href="mailto:arqumhashmi@yahoo.com">arqumhashmi@yahoo.com</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div><div style="font-size:12pt;font-family:times new roman,new york,times,serif"><div><span>Respected </span>Prof Blaha and Wien2k users,</div><div><br></div><div>Sir, i understand it. yeah in this way i can do it. But if i want to cleave plane [012] of this rhombohedral cell then how can i do this.</div>
<div>Please also give me some hint about this.<br></div><div> </div><div>i will be very thankful.</div><div><br></div><div>Thanks and Regards</div><div>Arqum Hashmi<br> </div><div><br></div> <div style="font-family:times new roman,new york,times,serif;font-size:12pt">
<div style="font-family:times new roman,new york,times,serif;font-size:12pt"> <div dir="ltr"> <font face="Arial"> <hr size="1"> <b><span style="font-weight:bold">From:</span></b> Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>><br>
<b><span style="font-weight:bold">To:</span></b> A Mailing list
for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a>> <br> <b><span style="font-weight:bold">Sent:</span></b> Wednesday, February 22, 2012 4:47 AM<br>
<b><span style="font-weight:bold">Subject:</span></b> Re: [Wien] plz help required<br> </font> </div> <br>
Why don't you "test" supercell and see what comes out.<br><br>R lattices will be converted into a 3x larger H cell by supercell.<br><br>And using this H cell, you can then add vacuum,..... as you want.<br><br>
Am 22.02.2012 12:57, schrieb arqum hashmi:<br>> Dear Prof Blaha and Wien2k users,<br>><br>> i am working on rhombohedral system and i want to do some surface calculation. is it possible in wien2k because in user guide they said that "If the target lattice is P, one can<br>
> add some vacuum in each direction for surface slabs (or chains or isolated molecules) and also add a “top”-layer (repeat the atoms with z=0 at z=1)".<br>> So i want to ask is it possible in wien2k??????? and i f possible then how can i do it?????/<br>
> just give me little bit hint about this.<br>><br>> i will be very thankful.<br>><br>> Thanks and Reagrds<br>> Arqum Hashmi<br>><br>><br>>
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<br>-- <br><br> P.Blaha<br>--------------------------------------------------------------------------<br>Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
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