<div class=MsoNormal style="MARGIN: 0in 0in 10pt"><FONT face=Calibri size=3>Dear Stefaan and Gerhard,</FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 10pt"><FONT face=Calibri size=3>The explanation with example gives straight forward understanding.</FONT><SPAN style="FONT-SIZE: 10pt; LINE-HEIGHT: 115%; FONT-FAMILY: 'Arial','sans-serif'; mso-fareast-font-family: 'Times New Roman'"> <FONT face=Calibri>Thanks for your reply.<SPAN style="mso-spacerun: yes"> </SPAN></FONT></SPAN></div> <div class=MsoNormal style="MARGIN: 0in 0in 10pt"><SPAN style="FONT-SIZE: 10pt; LINE-HEIGHT: 115%; FONT-FAMILY: 'Arial','sans-serif'; mso-fareast-font-family: 'Times New Roman'">With regards, </SPAN></div> <div class=MsoNormal style="MARGIN: 0in 0in 10pt"><SPAN style="FONT-SIZE: 10pt; LINE-HEIGHT: 115%; FONT-FAMILY: 'Arial','sans-serif'; mso-fareast-font-family: 'Times New Roman'"></SPAN><SPAN style="FONT-SIZE: 10pt; LINE-HEIGHT: 115%; FONT-FAMILY: 'Arial','sans-serif';
mso-fareast-font-family: 'Times New Roman'"></SPAN><SPAN style="FONT-SIZE: 10pt; LINE-HEIGHT: 115%; FONT-FAMILY: 'Arial','sans-serif'; mso-fareast-font-family: 'Times New Roman'">santhy Jaiker<?xml:namespace prefix = o ns = "urn:schemas-microsoft-com:office:office" /><o:p></o:p></SPAN></div><BR><BR><B><I>Stefaan Cottenier <stefaan.cottenier@fys.kuleuven.be></I></B> wrote: <BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid"><BR>> But i am not able to understand the statement, "Roughly double the <BR>> number of k-points at each step (doubled in the IBZ [=nr. of lines in <BR>> case.klist], not in FBZ [=input for kgen])." kindly elaborate the <BR>> above sentence.<BR>><BR>Say that an input of 1000 for kgen (=1000 k-points in full BZ) gives 12 <BR>lines in case.klist (=12 k-points in the irreducible part of the BZ). <BR>Then your next test should contain roughly 24 points in the irreducible <BR>part, the
3th test 48, the 4t test 96, etc. This increases much faster <BR>than taking fixed steps of 1000 or 2000, as you described. Only a <BR>roughly doubled mesh is significantly different from the previous one. <BR>Note that you'll usually not be able to exactly double the number of <BR>points, but that is not important.<BR><BR>Stefaan<BR><BR>Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm<BR><BR>_______________________________________________<BR>Wien mailing list<BR>Wien@zeus.theochem.tuwien.ac.at<BR>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<BR></BLOCKQUOTE><BR><BR><BR><p>Regards,</p><p>Santhy Jaiker<br style="COLOR:rgb(191,95,0);"><span style="COLOR:rgb(185,185,185);">**********************************************</span><br style="COLOR:rgb(185,185,185);"><span style="COLOR:rgb(185,185,185);">A truly happy person is one</span><br style="COLOR:rgb(185,185,185);"><span style="COLOR:rgb(185,185,185);">who can enjoy the scenery on a detour</span><br
style="COLOR:rgb(185,185,185);"><span style="COLOR:rgb(185,185,185);">**********************************************</span><br></p><p> 
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