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<DIV><FONT face=Arial size=2>select single prog in w2web. From there select
supercell (located under Other Programs). Here you add the vacuum layer and
execute. The output is placed in case.supercell. copy case.supercell to
case.struct. Now you have a cell with a vacuum layer</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>Hope this helps</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>Michael</FONT></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=shahnaz_sehati@yahoo.com
href="mailto:shahnaz_sehati@yahoo.com">shahnaz sehati</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> Saturday, October 29, 2005 11:05
PM</DIV>
<DIV style="FONT: 10pt arial"><B>Subject:</B> Re: [Wien] struct file vacuum
region</DIV>
<DIV><BR></DIV>
<DIV>
<DIV><FONT face=arial>Thanks for your answer, but, it is still a puzzle for
me.how can I make supercell struct file(for ex.GaN)? what refrence
do you suggest me?</FONT></DIV>
<DIV>my struct file for GaN:</DIV>
<DIV>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN
style="mso-bidi-language: AR-SA"><FONT face="Courier New">GaN<SPAN
style="mso-spacerun: yes">
</SPAN><BR>H<SPAN style="mso-spacerun: yes">
</SPAN>LATTICE,NONEQUIV.ATOMS:<SPAN style="mso-spacerun: yes">
</SPAN>2186_P63mc<SPAN
style="mso-spacerun: yes">
</SPAN><BR>MODE OF CALC=RELA unit=ang<SPAN
style="mso-spacerun: yes">
</SPAN><BR><SPAN style="mso-spacerun: yes"> </SPAN>6.009331<SPAN
style="mso-spacerun: yes"> </SPAN>6.009331<SPAN
style="mso-spacerun: yes"> </SPAN>9.762329 90.000000
90.000000120.000000<SPAN
style="mso-spacerun: yes">
</SPAN><BR>ATOM<SPAN style="mso-spacerun: yes"> </SPAN>-1: X=0.33333333
Y=0.66666667 Z=0.00000000<BR><SPAN
style="mso-spacerun: yes">
</SPAN>MULT= 2<SPAN
style="mso-spacerun: yes">
</SPAN>ISPLIT= 4<BR><SPAN
style="mso-spacerun: yes"> </SPAN>-1:
X=0.66666666 Y=0.33333333 Z=0.50000000<BR>Ga<SPAN
style="mso-spacerun: yes">
</SPAN>NPT=<SPAN style="mso-spacerun: yes"> </SPAN>781<SPAN
style="mso-spacerun: yes"> </SPAN>R0=0.00005000 RMT=<SPAN
style="mso-spacerun: yes"> </SPAN>1.8100<SPAN
style="mso-spacerun: yes"> </SPAN>Z: 31.0<SPAN
style="mso-spacerun: yes">
</SPAN><BR>LOCAL ROT MATRIX:<SPAN style="mso-spacerun: yes">
</SPAN>1.0000000 0.0000000 0.0000000<BR><SPAN
style="mso-spacerun: yes">
</SPAN>0.0000000 1.0000000 0.0000000<BR><SPAN
style="mso-spacerun: yes">
</SPAN>0.0000000 0.0000000 1.0000000<BR>ATOM<SPAN
style="mso-spacerun: yes"> </SPAN>-2: X=0.33333333 Y=0.66666667
Z=0.38500000<BR><SPAN
style="mso-spacerun: yes">
</SPAN>MULT= 2<SPAN
style="mso-spacerun: yes">
</SPAN>ISPLIT= 4<BR><SPAN
style="mso-spacerun: yes"> </SPAN>-2:
X=0.66666666 Y=0.33333333 Z=0.88500000<BR>N<SPAN
style="mso-spacerun: yes">
</SPAN>NPT=<SPAN style="mso-spacerun: yes"> </SPAN>781<SPAN
style="mso-spac: yes"> </SPAN>R0=0.00010000 RMT=<SPAN
style="mso-spacerun: yes"> </SPAN>1.7200<SPAN
style="mso-spacerun: yes"> </SPAN>Z:<SPAN
style="mso-spacerun: yes"> </SPAN>7.0<SPAN
style="mso-spacerun: yes">
</SPAN><BR>LOCAL ROT MATRIX:<SPAN style="mso-spacerun: yes">
</SPAN>1.0000000 0.0000000 0.0000000<BR><SPAN
style="mso-spacerun: yes">
</SPAN>0.0000000 1.0000000 0.0000000<BR><SPAN
style="mso-spacerun: yes">
</SPAN><SPAN style="mso-spacerun: yes"> </SPAN>0.0000000 0.0000000
1.0000000<BR><SPAN style="mso-spacerun: yes"> </SPAN>12<SPAN
style="mso-spacerun: yes"> </SPAN>NUMBER OF
SYMMETRY OPERATIONS</FONT><BR></SPAN></P></DIV>
<DIV>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN
style="mso-bidi-language: AR-SA"><FONT face="Courier New">but I want to enter
size of vacuum in structure file. I want to increase top and bottom of this
cell by 5 angestrom. please guide me</FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN
style="mso-bidi-language: AR-SA"><FONT face="Courier New">thanks in
advance.</FONT><BR></P></SPAN></DIV>
<DIV><STRONG><EM>Michael Gurnett <michael.gurnett@kau.se></EM></STRONG>
wrote: </DIV>
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<DIV><FONT face=Arial size=2>This is most easily done in the supercell
program</FONT></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=shahnaz_sehati@yahoo.com
href="mailto:shahnaz_sehati@yahoo.com">shahnaz sehati</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> Friday, October 28, 2005 8:04
PM</DIV>
<DIV style="FONT: 10pt arial"><B>Subject:</B> [Wien] struct file vacuum
region</DIV>
<DIV><BR></DIV>
<DIV>
<DIV>Dear all</DIV>
<DIV>How can I enter size of vacuum region in the input struct
file?</DIV>
<DIV>sincerely </DIV></DIV>
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