<html><body><div style="color:#000; background-color:#fff; font-family:arial, helvetica, sans-serif;font-size:10pt">Thanks a lot <font face="Arial" size="2">Tomas Kana an<font size="2">d M. Arshad sb</font><br></font><div><span><br></span></div><div> </div><div style="text-align:left;"><span style="font-size:medium;"><br></span></div><div style="text-align:right;"><span style="font-size:16px;">Regards: <br>Yasir Ali<br>Scientific Officer<br>NINVAST<br>NCP Complex<br> Quaid Azam University <br>Islamabad Pakistan<br></span></div><div><br></div> <div style="font-family: arial, helvetica, sans-serif; font-size: 10pt;"> <div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"> <div dir="ltr"> <hr size="1"> <font face="Arial" size="2"> <b><span style="font-weight:bold;">From:</span></b> Tomas Kana <kana@seznam.cz><br> <b><span style="font-weight: bold;">To:</span></b> A Mailing list for WIEN2k users
<wien@zeus.theochem.tuwien.ac.at> <br> <b><span style="font-weight: bold;">Sent:</span></b> Monday, May 13, 2013 2:56 PM<br> <b><span style="font-weight: bold;">Subject:</span></b> Re: [Wien]
How to choose different planes for electron charge density<br> </font> </div> <div class="y_msg_container"><br><div id="yiv5931392330"><div><div>Dear Yasir Ali, </div><div>The editing of file case.in5 is described best in the latest version of usersguide </div><div>http://www.wien2k.at/reg_user/textbooks/usersguide.pdf</div><div>on pages 127 and 128. <br></div><div>Simply, if you have simple cubic lattice, </div><div>you can say that the origin of your plane is at (0,0,0)</div><div>it means the first line in case.in5 would be </div><div>0 0 0 1</div><div>and if you want to plot more atoms, than let's say </div><div>x-end could be at (0,2,0) it means the second line in case.in5 would be </div><div>0 2 0 1</div><div>and y-end could be at (0,0,1) it means the third line </div><div>0 0 1 1 </div><div>Your plot should be a rectangle containing two unit cells in one direction and </div><div>one unit cell in the
second. </div><div>For (111) plane in cubic lattice you would suggest </div><div>Origin at 0 0 0 </div><div>x-end of (111) plane can be at (-1,1,0) and y-end at (0,-1,1)</div><div>Thus the first three lines of case.in5 would be like: </div><div> 0 0 0 1 </div><div>-1 1 0 1</div><div>0 -1 1 1</div><div>Best regards </div><div>Tomas </div><div><br></div><br><blockquote><div><div style="color:#000;background-color:#fff;font-family:arial, helvetica, sans-serif;font-size:10pt;"><div><span><br></span></div><div> Hi Dear Wien2k users<br><br>I am facing a problem. I donot know how to choose a specific palne loke 100, 111, 101 etc for electron charge density plot. The only thing o know is that in case.in5 i can edit following lines<br>_____________________________________<br>1 1 1 2 # x, y, z,
divisor of origin <br>1 0 0 1 # x, y, z, divisor of x-end<br>0 0 1 2 # x, y, z, divisor of
y-end<br>_____________________________________<br>I donot know which plane is represented by these lines and to choose 101,100 etc how can i modify these lines.<br>My second question is about how to control number of atoms in electron density plot. I always obtain only 4 or 5 atoms in each plot. I want more atoms in this plot.<br><br>Thanks.<br>Yasir Ali <br></div><div style="text-align:left;"><span style="font-size:medium;"><br></span></div><div style="text-align:right;"><span style="font-size:16px;"><br></span></div></div></div></blockquote></div></div><br>_______________________________________________<br>Wien mailing list<br><a ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br><a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>SEARCH the MAILING-LIST at: <a
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