Thanks a lot Prof P Balaha, you very well explained for me. i am very grateful to you. ? Highly 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 11:32 PM Subject: Re: [Wien] plz help required The most flexible way is the "structeditor" in WIEN2k which allows also to create a [012] plane. (be sure, you know wether this plane is with respect to R or H axis !!!) But this requires? ? octave? (and dx)? and a little playing around .... Am 22.02.2012 14:29, schrieb arqum hashmi: > Thanks a lot Sir Laurence and P.Blaha > > i will work out on this as you suggested. > > ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- > *From:* Laurence Marks <L-marks at northwestern.edu> > *To:* A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at> > *Sent:* Wednesday, February 22, 2012 5:13 AM > *Subject:* Re: [Wien] plz help required > > 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. > Alternatively, you can use pen, paper and some thinking to work out the > initial atomic positions. > --------------------------- > Professor Laurence Marks > Department of Materials Science and Engineering > Northwestern University > www.numis.northwestern.edu <http://www.numis.northwestern.edu> 1-847-491-3996 > "Research is to see what everybody else has seen, and to think what nobody > else has thought" > Albert Szent-Gyorgi > On Feb 22, 2012 7:06 AM, "arqum hashmi" <arqumhashmi at yahoo.com > <mailto:arqumhashmi at yahoo.com>> wrote: > >? ? 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 <mailto:pblaha at >theochem.tuwien.ac.at>> >? ? *To:* A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at ><mailto: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 <mailto: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 <mailto:blaha at >theochem.tuwien.ac.at> WWW: http://info.tuwien.ac.at/theochem/ >? ? -------------------------------------------------------------------------- > >? ? _______________________________________________ >? ? Wien mailing list >? ? Wien at zeus.theochem.tuwien.ac.at <mailto:Wien at >zeus.theochem.tuwien.ac.at> >? ? http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > >? ? _______________________________________________ >? ? Wien mailing list >? ? Wien at zeus.theochem.tuwien.ac.at <mailto:Wien at >zeus.theochem.tuwien.ac.at> >? ? http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at <mailto:Wien at zeus.theochem.tuwien.ac.at> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > > > _______________________________________________ > 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? ? 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