<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div><span>Thanks a lot Prof P Balaha,</span></div><div><span>you very well explained for me. i am very grateful to you.</span></div><div><span></span> </div><div><span>Highly Regards</span></div><div><span>Arqum Hashmi</span></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 size="2" face="Arial"> <div style="margin: 5px 0px; padding: 0px; border: 1px solid rgb(204, 204, 204); height: 0px; line-height: 0; font-size: 0px;" class="hr" contentEditable="false" readonly="true"></div> <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 11:32 PM<br> <b><span style="font-weight: bold;">Subject:</span></b> Re: [Wien] plz help required<br> </font> </div> <br>
The most flexible way is the "structeditor" in WIEN2k which allows also to create a [012] plane.<br>(be sure, you know wether this plane is with respect to R or H axis !!!)<br><br>But this requires octave (and dx) and a little playing around ....<br><br>Am 22.02.2012 14:29, schrieb arqum hashmi:<br>> Thanks a lot Sir Laurence and P.Blaha<br>><br>> i will work out on this as you suggested.<br>><br>> -----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------<br>> *From:* Laurence Marks <<a href="mailto:L-marks@northwestern.edu" ymailto="mailto:L-marks@northwestern.edu">L-marks@northwestern.edu</a>><br>> *To:* A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at"
ymailto="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a>><br>> *Sent:* Wednesday, February 22, 2012 5:13 AM<br>> *Subject:* Re: [Wien] plz help required<br>><br>> 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.<br>> Alternatively, you can use pen, paper and some thinking to work out the initial atomic positions.<br>> ---------------------------<br>> Professor Laurence Marks<br>> Department of Materials Science and Engineering<br>> Northwestern University<br>> <a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a> <http://www.numis.northwestern.edu> 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>> On Feb 22, 2012 7:06 AM, "arqum hashmi" <<a
href="mailto:arqumhashmi@yahoo.com" ymailto="mailto:arqumhashmi@yahoo.com">arqumhashmi@yahoo.com</a> <mailto:<a href="mailto:arqumhashmi@yahoo.com" ymailto="mailto:arqumhashmi@yahoo.com">arqumhashmi@yahoo.com</a>>> wrote:<br>><br>> Respected Prof Blaha and Wien2k users,<br>><br>> 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.<br>> Please also give me some hint about this.<br>> i will be very thankful.<br>><br>> Thanks and Regards<br>> Arqum Hashmi<br>><br>> -----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------<br>> *From:* Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at"
ymailto="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a> <mailto:<a href="mailto:pblaha@theochem.tuwien.ac.at" ymailto="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>>><br>> *To:* A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" ymailto="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a> <mailto:<a href="mailto:wien@zeus.theochem.tuwien.ac.at" ymailto="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a>>><br>> *Sent:* Wednesday, February 22, 2012 4:47 AM<br>> *Subject:* Re: [Wien] plz help required<br>><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,<br>> 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 href="mailto:Wien@zeus.theochem.tuwien.ac.at" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a> <mailto:<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" ymailto="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 href="mailto:blaha@theochem.tuwien.ac.at" ymailto="mailto:blaha@theochem.tuwien.ac.at">blaha@theochem.tuwien.ac.at</a> <mailto:<a href="mailto:blaha@theochem.tuwien.ac.at" ymailto="mailto:blaha@theochem.tuwien.ac.at">blaha@theochem.tuwien.ac.at</a>> WWW: http://info.tuwien.ac.at/theochem/<br>> --------------------------------------------------------------------------<br>><br>> _______________________________________________<br>> Wien mailing list<br>> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a> <mailto:<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a>><br>> <a
href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>><br>><br>><br>> _______________________________________________<br>> Wien mailing list<br>> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a> <mailto:<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a>><br>> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>><br>><br>> _______________________________________________<br>> Wien mailing list<br>> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at"
ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a> <mailto:<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a>><br>> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>><br>><br>><br>><br>> _______________________________________________<br>> Wien mailing list<br>> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><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 href="mailto:blaha@theochem.tuwien.ac.at" ymailto="mailto:blaha@theochem.tuwien.ac.at">blaha@theochem.tuwien.ac.at</a> WWW: <a href="http://info.tuwien.ac.at/theochem/" target="_blank">http://info.tuwien.ac.at/theochem/</a><br>--------------------------------------------------------------------------<br><br>_______________________________________________<br>Wien mailing list<br><a href="mailto:Wien@zeus.theochem.tuwien.ac.at" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br><a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br><br><br> </div> </div>
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