<div>Dear verma,</div> <div>Thanks for your suggestion.</div> <div>But actually my question was not clear to you.I want to know how can I change the structure in hexagonal form from rhombohedral ? ( Directly,rhombohedral supercell creation is not possible in Wien).</div> <div>Please help me.</div> <div>swati<BR><BR><B><I>Udai Verma <upv@airtelbroadband.in></I></B> wrote:</div> <BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid"> <META content="MSHTML 6.00.2900.3132" name=GENERATOR> <STYLE></STYLE> <DIV> <DIV><FONT face=Arial size=2>Dear Swati,</FONT></DIV> <DIV><FONT face=Arial size=2>u have run the x supercell script to generate the super.struct file if yes than in that case ur input.struct file will change according to ur input supercell parameter.</FONT></DIV> <DIV><FONT face=Arial size=2>If u have done this give me the detail of ur input struct file before supercell run and after
supercell run.</FONT></DIV></DIV> <BLOCKQUOTE style="PADDING-RIGHT: 0px; PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #000000 2px solid; MARGIN-RIGHT: 0px"> <DIV style="FONT: 10pt arial">----- Original Message ----- </DIV> <DIV style="BACKGROUND: #e4e4e4; FONT: 10pt arial; font-color: black"><B>From:</B> <A title=swati_rcais@yahoo.co.in href="mailto:swati_rcais@yahoo.co.in">swati chaudhury</A> </DIV> <DIV style="FONT: 10pt arial"><B>To:</B> <A title=wien@zeus.theochem.tuwien.ac.at href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</A> </DIV> <DIV style="FONT: 10pt arial"><B>Sent:</B> Wednesday, August 01, 2007 9:51 PM</DIV> <DIV style="FONT: 10pt arial"><B>Subject:</B> [Wien] Supercell problem of Al2O3</DIV> <DIV><BR></DIV> <DIV>Dear all Wien users,</DIV> <DIV> I am a new Wien user.I want to calculate Al2O3 supercell with vacuum slab in Wien2k.Basic inputs for ground state calculation of Al2O3(rhombohedra
system) are given below:</DIV> <DIV> </DIV> <DIV> Space group: 167 R-3c</DIV> <DIV>Cell parameters: 4.7626 4.7626 13.0032 ; 90.00 90.00 90.00</DIV> <DIV> </DIV> <DIV>Positions: </DIV> <DIV>Al: 0.14807920 0.14807920 0.14807920</DIV> <DIV> </DIV> <DIV> 0.64807920 0.64807920 0.64807920</DIV> <DIV> 0.35192080 0.35192080 0.35192080</DIV> <DIV> </DIV> <DIV> 0.85192080 0.85192080 0.85192080</DIV> <DIV> </DIV> <DIV>O: 0.9437520 0.5562480 0.250000</DIV> <DIV> 0.5562480 0.250000 0.9437520</DIV> <DIV> 0.250000 0.9437520 0.5562480</DIV> <DIV> 0.0562480 0.4437520 0.750000</DIV> <DIV> 0.4437520 0.7500000 0.0562480</DIV> <DIV>
0.7500000 0.0562480 0.9437520</DIV> <DIV> </DIV> <DIV>I have to change the struct file in hexagonal form to produce the supercell in Wien.I have tried several times with diff inputs. But space group does not support. I chages from its original value(167 R-3c) to diff one.</DIV> <DIV> </DIV> <DIV>Please help me.</DIV> <DIV> </DIV> <DIV>swati</DIV> <DIV> </DIV> <DIV> </DIV> <div><!--4--> <HR SIZE=1> </HR>5, 50, 500, 5000. Store N number of mails in your inbox. <A href="http://in.rd.yahoo.com/tagline_mail_4/*http://help.yahoo.com/l/in/yahoo/mail/yahoomail/tools/tools-08.html/">Click here.</A> <div> <HR> <div></div>_______________________________________________<BR>Wien mailing list<BR>Wien@zeus.theochem.tuwien.ac.at<BR>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<BR></BLOCKQUOTE>_______________________________________________<BR>Wien mailing
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