<DIV>
<DIV>Iam highly for your help,Iam puzzled with another problem. can the program make a cell surrounded by vacuum?. now, it produce vacuum between the cell, but I want a cell which have vacuum at top and bottom of the cell and the crystal is middle of the cell.</DIV>
<DIV>would you please guide me about this</DIV>
<DIV>sincerely</DIV>
<DIV><STRONG><EM>Michael Gurnett <michael.gurnett@kau.se></EM></STRONG> wrote:
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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>
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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> 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>
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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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