Respected Prof Blaha and Wien2k users, 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. Please also give me some hint about this.
? i will be very thankful. Thanks and Regards Arqum Hashmi ________________________________ From: Peter Blaha <pblaha at theochem.tuwien.ac.at> To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at> Sent: Wednesday, February 22, 2012 4:47 AM Subject: Re: [Wien] plz help required Why don't you "test" supercell and see what comes out. R lattices will be converted into a 3x larger H cell by supercell. And using this H cell, you can then add vacuum,..... as you want. Am 22.02.2012 12:57, schrieb arqum hashmi: > Dear Prof Blaha and Wien2k users, > > 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 > 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)". > So i want to ask is it possible in wien2k??????? and i f possible then how > can i do it?????/ > just give me little bit hint about this. > > i will be very thankful. > > Thanks and Reagrds > Arqum Hashmi > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? P.Blaha -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300? ? ? ? ? ? FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.at? ? WWW: http://info.tuwien.ac.at/theochem/ -------------------------------------------------------------------------- _______________________________________________ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120222/9f81db5d/attachment.htm>