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Dear all,<BR>
<BR>
I am trying to obtain the band structure of graphene. to do that, I supposed that celldim<SPAN style="FONT-SIZE: 10.5pt; LINE-HEIGHT: 115%; FONT-FAMILY: 'Courier New'; mso-fareast-font-family: Calibri; mso-fareast-theme-font: minor-latin; mso-ansi-language: EN-US; mso-fareast-language: EN-US; mso-bidi-language: AR-SA">(1) =4.608737, celldm(3)=4.53666 so that c is 4.53666 *a....The carbon atoms are chosen such that:</SPAN><BR>
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<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN style="FONT-FAMILY: 'Courier New'">ATOMIC_POSITIONS crystal<?xml:namespace prefix = o ns = "urn:schemas-microsoft-com:office:office" /><o:p></o:p></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN style="FONT-FAMILY: 'Courier New'"><SPAN style="mso-spacerun: yes"> </SPAN>C 0.000000<SPAN style="mso-spacerun: yes"> </SPAN>0.000000<SPAN style="mso-spacerun: yes"> </SPAN>0.000000<SPAN style="mso-spacerun: yes"> </SPAN>1 1 1<o:p></o:p></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN style="FONT-FAMILY: 'Courier New'"><SPAN style="mso-spacerun: yes"> </SPAN>C 0.000000<SPAN style="mso-spacerun: yes"> </SPAN>0.000000<SPAN style="mso-spacerun: yes"> </SPAN>0.200000<SPAN style="mso-spacerun: yes"> </SPAN>1 1 1<o:p></o:p></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN style="FONT-FAMILY: 'Courier New'"><SPAN style="mso-spacerun: yes"> </SPAN>C 0.333333<SPAN style="mso-spacerun: yes"> </SPAN>-0.33333<SPAN style="mso-spacerun: yes"> </SPAN>0.000000<SPAN style="mso-spacerun: yes"> </SPAN>1 1 1<o:p></o:p></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN style="FONT-FAMILY: 'Courier New'"><SPAN style="mso-spacerun: yes"> </SPAN>C -0.333333<SPAN style="mso-spacerun: yes"> </SPAN>0.33333<SPAN style="mso-spacerun: yes"> </SPAN>0.200000<SPAN style="mso-spacerun: yes"> </SPAN>1 1 1 <o:p></o:p></SPAN></P>
<BR>
<BR>
we have 4 carbon atoms in bilayer graphene and the primitive cell has a z direction of 0.2*c= 1/5 so that the primitive cell is 3D. Since QE is a 3D program, I thought that setting c= 4.5366 will produce an image of the primitive cell that is 4.53666*4.608737 Bohrs away from the original one so that no interaction happens( in the acse of which I will be modelling something similar to graphite). I got the results whioch are satisfactory but still need some amendments...I just want to know if this line of thought is correct and if someone can have a look at the graph because it is not entirely correct. Maybe I need to increase the number of points.. I am open to suggestions if any...You will find ps file attached....<BR>
<BR>
<BR>
Regards<BR>
<BR>
ELie moujaes<BR>
University of Nottingham<BR>
NG7 2RD<BR>
UK </SPAN><BR> <br /><hr />Do you have a story that started on Hotmail? <a href='http://clk.atdmt.com/UKM/go/195013117/direct/01/' target='_new'>Tell us now</a></body>
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