<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><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" size="2"> <hr size="1"> <b><span style="font-weight:bold;">From:</span></b> Peter Blaha <pblaha@theochem.tuwien.ac.at><br> <b><span style="font-weight: bold;">To:</span></b> A Mailing list
for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> <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>>
_______________________________________________<br>> Wien mailing list<br>> <a ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br><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>Email: <a ymailto="mailto:blaha@theochem.tuwien.ac.at" href="mailto:blaha@theochem.tuwien.ac.at">blaha@theochem.tuwien.ac.at</a> WWW:
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