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<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>
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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>
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