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<DIV><FONT face=Lotus>Dear Mohaddeseh,</FONT></DIV>
<DIV><FONT face=Lotus></FONT> </DIV>
<DIV><FONT face=Lotus>You just need to find two non-colinear base vectors on the
(101) surface, and the third one is the vector that connects two adjacent
surfaces. Using these three basis vectors, you are able to construct your
favorite supercell.</FONT></DIV>
<DIV><FONT face=Lotus>HTH.</FONT></DIV>
<DIV><FONT face=Lotus></FONT> </DIV>
<DIV><FONT face=Lotus>mahmoud payami</FONT></DIV>
<DIV> </DIV>
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<DIV class=gmail_quote><BR>Dear all,<BR><BR>I am focusing on simulation of (1
0 1) surface of Anatase TiO2. <BR>I have derived the orthogonal vectors for
this surface as : <BR>a' = b, b' = c-a, c' = 4c + 25 a (a, b, c are
related to the conventional unit cell)<BR>However, I am not sure about my
procedure, since it leads to the volume 29 times of the conventional bulk
structure.<BR>which it means that I have to consider 29*12 atoms for
constructing.<BR>I will appreciate it if you would help me about the atomic
position and normal vectors in this surface.<BR><BR>Thanks in
advance.<BR><BR>Yours,<BR>Mohaddeseh<BR><BR>---------------------------------------------------------<BR><BR>Mohaddeseh
Abbasnejad, <BR>Room No. 323, Department of Physics, <BR>University of Tehran,
North Karegar Ave.,<BR>Tehran, P.O. Box: 14395-547- IRAN <BR>Tel. No.: +98 21
6111 8634 & Fax No.: +98 21 8800 4781<BR>Cellphone: +98 917 731
7514<BR>E-Mail: <A href="mailto:m.abbasnejad@gmail.com"
target=_blank>m.abbasnejad@gmail.com</A><BR>Website: <A
href="http://physics.ut.ac.ir"
target=_blank>http://physics.ut.ac.ir</A><BR><BR>---------------------------------------------------------<BR><BR></DIV><BR><BR
clear=all><BR><BR>
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