<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div style="RIGHT: auto"><SPAN style="RIGHT: auto">Dear Xavier,</SPAN></div>
<div style="FONT-SIZE: 16px; RIGHT: auto; COLOR: rgb(0,0,0); FONT-STYLE: normal; FONT-FAMILY: times new roman, new york, times, serif; BACKGROUND-COLOR: transparent"><SPAN style="RIGHT: auto">I changed 0.02 to 0.2, and I DID run "x lapw1 -band", "x lapw2 -band -qtl" and "x spaghetti", however, the bandstructure keeps the same except the title such as "TiC atom 1p size 0.20" changed.</SPAN></div>
<div style="RIGHT: auto"><SPAN style="RIGHT: auto">I am so curious why it happens.</SPAN></div>
<div style="RIGHT: auto"><SPAN style="RIGHT: auto">Best wishes,</SPAN></div>
<div style="RIGHT: auto"><SPAN style="RIGHT: auto">Bing<VAR id=yui-ie-cursor></VAR><BR style="RIGHT: auto"></div></SPAN>
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<DIV class=hr style="BORDER-RIGHT: #ccc 1px solid; PADDING-RIGHT: 0px; BORDER-TOP: #ccc 1px solid; PADDING-LEFT: 0px; FONT-SIZE: 0px; PADDING-BOTTOM: 0px; MARGIN: 5px 0px; BORDER-LEFT: #ccc 1px solid; LINE-HEIGHT: 0; PADDING-TOP: 0px; BORDER-BOTTOM: #ccc 1px solid; HEIGHT: 0px" readonly="true" contenteditable="false"></DIV><FONT face=Arial size=2><B><SPAN style="FONT-WEIGHT: bold">From:</SPAN></B> Rocquefelte <xavier.rocquefelte@cnrs-imn.fr><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 27, 2013 7:28:01 PM<BR><B><SPAN style="FONT-WEIGHT: bold">Subject:</SPAN></B> Re: [Wien] the parameters "jatom" and "jtype" in case.insp for bandstructure seem not working<BR></FONT></DIV>
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<DIV class=yiv0965091650moz-cite-prefix style="RIGHT: auto">Dear Bing,<BR><BR>The multipication factor appears to be too small.<BR><BR><SPAN style="RIGHT: auto">2 4 0.02 # jatom, jtype, size of heavier plotting</SPAN>
<DIV style="FONT-SIZE: 16px; COLOR: rgb(0,0,0); FONT-STYLE: normal; FONT-FAMILY: times new roman, new york, times, serif; BACKGROUND-COLOR: transparent"><SPAN></SPAN><BR>You should put a larger one, i.e.:<BR><BR><SPAN>2 4 <BIG><B> 0.2 </B></BIG> # jatom, jtype, size of heavier plotting<BR><BR>One more point, did you do the following sequence:<BR><BR>x lapw1 -band<BR>x lapw2 -band -qtl<BR>x spaghetti<BR><BR>Indeed, you need a proper case.qtl file to plot the character on the bands.<BR><BR>Regards<BR><BR>Xavier<BR></SPAN>
<DIV style="FONT-SIZE: 16px; COLOR: rgb(0,0,0); FONT-STYLE: normal; FONT-FAMILY: times new roman, new york, times, serif; BACKGROUND-COLOR: transparent"><SPAN></SPAN><BR></DIV><BR></DIV><BR><BR>Le 5/27/2013 1:19 PM, Bing Zhou a écrit :<BR></DIV>
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<DIV style="RIGHT: auto"><SPAN style="RIGHT: auto">Dear Xavier,</SPAN></DIV>
<DIV style="RIGHT: auto"><SPAN style="RIGHT: auto">Many thanks for your help! I changed TiC.insp file as suggested, however, either "jatom" or "jtype" works at all. I copy the TiC.insp file as following:</SPAN></DIV>
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<DIV style="FONT-SIZE: 16px; COLOR: rgb(0,0,0); FONT-STYLE: normal; FONT-FAMILY: times new roman, new york, times, serif; BACKGROUND-COLOR: transparent"><SPAN>### Figure configuration<BR> 5.0 3.0 # paper offset of plot<BR>10.0 15.0 # xsize,ysize [cm]<BR> 1.0 4 # major ticks, minor ticks<BR> 1.0 1 # character
height, font switch<BR> 1.1 0 0 # line width, line switch, color switch<BR>### Data configuration <BR>-13.0 8.0 2 # energy range, energy switch (1:Ry, 2:eV)<BR>1 0.74250 # Fermi switch, Fermi-level (in Ry units)<BR>1 999 # number of bands for heavier
plotting 1,1<BR>2 4 0.02 # jatom, jtype, size of heavier plotting</SPAN></DIV>
<DIV style="FONT-SIZE: 16px; COLOR: rgb(0,0,0); FONT-STYLE: normal; FONT-FAMILY: times new roman, new york, times, serif; BACKGROUND-COLOR: transparent"><SPAN></SPAN> </DIV>
<DIV style="FONT-SIZE: 16px; COLOR: rgb(0,0,0); FONT-STYLE: normal; FONT-FAMILY: times new roman, new york, times, serif; BACKGROUND-COLOR: transparent"><SPAN>Could you please give me further suggestions/comments?</SPAN></DIV>
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<DIV style="FONT-SIZE: 16px; COLOR: rgb(0,0,0); FONT-STYLE: normal; FONT-FAMILY: times new roman, new york, times, serif; BACKGROUND-COLOR: transparent"><SPAN>Best wishes,</SPAN></DIV>
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<DIV style="FONT-SIZE: 16px; COLOR: rgb(0,0,0); FONT-STYLE: normal; FONT-FAMILY: times new roman, new york, times, serif; BACKGROUND-COLOR: transparent"><SPAN>Bing</SPAN></DIV>
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<DIV dir=ltr><FONT face=Arial size=2><B><SPAN style="FONT-WEIGHT: bold">From:</SPAN></B> Rocquefelte <A class=yiv0965091650moz-txt-link-rfc2396E href="mailto:xavier.rocquefelte@cnrs-imn.fr" target=_blank rel=nofollow ymailto="mailto:xavier.rocquefelte@cnrs-imn.fr">mailto:xavier.rocquefelte@cnrs-imn.fr</A><BR><B><SPAN style="FONT-WEIGHT: bold">To:</SPAN></B> A Mailing list for WIEN2k users <A class=yiv0965091650moz-txt-link-rfc2396E href="mailto:wien@zeus.theochem.tuwien.ac.at" target=_blank rel=nofollow ymailto="mailto:wien@zeus.theochem.tuwien.ac.at">mailto:wien@zeus.theochem.tuwien.ac.at</A> <BR><B><SPAN style="FONT-WEIGHT: bold">Sent:</SPAN></B> Monday, May 27, 2013 4:55:31 PM<BR><B><SPAN style="FONT-WEIGHT: bold">Subject:</SPAN></B> Re: [Wien] the parameter "jtype" in case.insp for bandstructure seems not working<BR></FONT></DIV>
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<DIV class=yiv0965091650moz-cite-prefix style="RIGHT: auto">You must also change the line switch.<BR><BR>### Figure configuration<BR> 5.0 3.0 # paper offset of plot<BR>10.0 15.0 # xsize,ysize [cm]<BR> 0.50 4 # major ticks, minor ticks<BR> 1.0 1 # character height, font switch<BR> 1.1 <B
style="RIGHT: auto"><BIG style="RIGHT: auto">0</BIG></B> 0 # line width,<B> line switch,</B> color switch<BR><BR><BR>Line switch:<BR> 0...dots<BR> 1...lines<BR> 2...lines and open circle<BR> 3...lines and filled circles<BR><BR>Only the line switch 0, 2 and 3 allows to see the projected characters (s, p, d...).<BR><BR>Best Regards<BR><BR>Xavier<BR><BR><BR><BR>Le 5/27/2013 5:41 AM, Bing Zhou a écrit :<BR></DIV>
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<DIV>Dear all,</DIV>
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<DIV>I try to plot bandstructure for my minerals, and I used TiC as an example to get myself familar to the procedure, however, not matter what "jtype" in TiC.insp is, only the total bandstructure was shown instead of p, s or d states I chose<VAR id=yiv0965091650yui-ie-cursor></VAR>. <VAR id=yiv0965091650yui-ie-cursor></VAR>Could you please let me know how to make "jtype" work?</DIV>
<DIV>Thank you in advance!</DIV>
<DIV>Bing</DIV>
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