<html><body><p>Dear Yasir Ali, </p><p>The editing of file case.in5 is described best in the latest version of usersguide </p><p>http://www.wien2k.at/reg_user/textbooks/usersguide.pdf</p><p>on pages 127 and 128. <br></p><p>Simply, if you have simple cubic lattice, </p><p>you can say that the origin of your plane is at (0,0,0)</p><p>it means the first line in case.in5 would be </p><p>0 0 0 1</p><p>and if you want to plot more atoms, than let's say </p><p>x-end could be at (0,2,0) it means the second line in case.in5 would be </p><p>0 2 0 1</p><p>and y-end could be at (0,0,1) it means the third line </p><p>0 0 1 1 </p><p>Your plot should be a rectangle containing two unit cells in one direction and </p><p>one unit cell in the second. </p><p>For (111) plane in cubic lattice you would suggest </p><p>Origin at 0 0 0 </p><p>x-end of (111) plane can be at (-1,1,0) and y-end at (0,-1,1)</p><p>Thus the first three lines of case.in5 would be like: </p><p> 0 0 0 1 </p><p>-1 1 0 1</p><p>0 -1 1 1</p><p>Best regards </p><p>Tomas </p><p><br></p><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></body></html>