<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!
erun:
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>
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<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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