<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:18pt"><div><span><span style="font-family: 'Times New Roman'; font-size: 16px;">Thanks sir </span></span><span style="font-family: Arial; font-size: small;">Oleg Rubel</span><span style="font-family: Arial; font-size: 13px;"> </span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: 'Times New Roman'; background-color: transparent; font-style: normal;"><span style="font-family: Arial; font-size: 13px;">For your kind reply. Now i did like this, i removed these files </span><span style="background-color: transparent;">'' </span><tt style="background-color: transparent; font-size: 18pt;"><b>case.irrep</b></tt><span style="background-color: transparent; font-size: 16px;"> and </span><tt style="background-color: transparent; font-size: 18pt;"><b>case.qtl</b></tt><span style="background-color:
transparent; font-size: 16px;"> , may this crash </span><tt style="background-color: transparent; font-size: 18pt;"><b>spaghetti</b></tt><span style="background-color: transparent; font-size: 16px;">.</span></div><div style="color: rgb(0, 0, 0); font-size: 24px; font-family: monospace; background-color: transparent; font-style: normal;"><span style="background-color: transparent; font-size: 16px;">with regards</span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: monospace; background-color: transparent; font-style: normal;"><span style="background-color: transparent; font-size: 16px;">sikander</span></div><div><br></div> <div style="font-family: 'times new roman', 'new york', times, serif; font-size: 18pt;"> <div style="font-family: 'times new roman', 'new york', times, serif; font-size: 12pt;"> <div dir="ltr"> <hr size="1"> <font size="2" face="Arial"> <b><span style="font-weight:bold;">From:</span></b> Oleg Rubel
<orubel@lakeheadu.ca><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> Tuesday, September 10, 2013 6:03 PM<br> <b><span style="font-weight: bold;">Subject:</span></b> Re: [Wien] Regarding band structure<br> </font> </div> <div class="y_msg_container"><br><div id="yiv9332047191"><div dir="ltr">Your approach is correct. I do not see anything wrong. When I run "x spaghetti", this is what I see<div><pre style="font-family: Courier, fixed; color: rgb(0, 0, 0); font-size: medium; background-color: rgb(240, 240, 240);">SPAGH: Read band energy from case.output1
number of k-points read in case.vector= 51
SPAGH END
0.043u 0.026s 0:00.07 85.7% 0+0k 0+0io 0pf+0w</pre></div><div class="yiv9332047191gmail_extra">I am curious, why don't you have the 1st line? Is *.output1 in place? Other than that: no idea. Sorry.</div><div class="yiv9332047191gmail_extra"><br>
</div><div class="yiv9332047191gmail_extra">Oleg</div><div class="yiv9332047191gmail_extra"><br><div class="yiv9332047191gmail_quote">On Tue, Sep 10, 2013 at 11:34 AM, sikandar azam <span dir="ltr"><<a rel="nofollow" ymailto="mailto:sikandar_hu@yahoo.com" target="_blank" href="mailto:sikandar_hu@yahoo.com">sikandar_hu@yahoo.com</a>></span> wrote:<br>
<blockquote class="yiv9332047191gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;"><div><div style="font-size: 12pt; font-family: 'times new roman', 'new york', times, serif;"><div style="font-size:12pt;"><span>Thanks sir </span><span style="font-family: Arial; font-size: 13px;">Oleg Rubel, </span></div>
<div style="font-style: normal; font-size: 13px; background-color: transparent; font-family: Arial;"><span style="font-family: Arial; font-size: 13px;">I alraedy run the command</span></div><div style="font-style: normal; background-color: transparent; font-family: Arial;">
<span style="font-size: 13px; font-family: Arial; font-weight: bold;"> </span><span><span style="font-weight:bold;font-size:24px;">"x lapw1 -band"</span><span style="font-size:12pt;">. </span></span></div><div style="font-style:normal;font-size:12pt;background-color:transparent;">
<span style="font-size:12pt;">And after that i edited the </span></div><div style="font-style:normal;background-color:transparent;"><span style="font-weight:bold;font-size:24px;">edit.case.insp</span></div>
<div style="font-style:normal;font-size:12pt;background-color:transparent;"><span style="font-size:12pt;"> and after that when i run the </span></div><div style="font-style:normal;background-color:transparent;">
<span style="font-weight:bold;font-size:24px;">x spaghetti</span></div><div style="font-style:normal;font-size:12pt;background-color:transparent;"><span style="font-size:12pt;"> so i get
this </span></div><div style="font-size:12pt;"><span style="background-color:rgb(240,240,240);">Commandline: </span><b style="font-size:medium;background-color:rgb(240,240,240);">x spaghetti -c</b><br style="font-size:medium;background-color:rgb(240,240,240);">
<span style="font-size:medium;background-color:rgb(240,240,240);">Program input is: </span><b style="font-size:medium;background-color:rgb(240,240,240);">""</b><span style="font-size:medium;background-color:rgb(240,240,240);"> </span><br style="background-color:rgb(240,240,240);">
<br style="font-size:medium;background-color:rgb(240,240,240);"></div><div style="font-size:12pt;background-color:transparent;"><span style="font-size:12pt;"></span></div><table border="1" style="font-size:12pt;border:0px;padding:2px;background-color:rgb(240,240,240);">
<tbody><tr style="border:0px;padding:0px;"><td style="border:0px;padding:0px;"><pre> number of k-points read in case.vector= 251
forrtl: severe (174): SIGSEGV, segmentation fault occurred
0.279u 0.069s 0:00.51 64.7% 0+0k 0+0io 12pf+0w
error: command /home/azam/WIEN2k111-lopw/spaghetti spaghetti.def failed</pre></td></tr></tbody></table><div style="font-size:12pt;"><br></div> <div style="font-size:12pt;">
<div style="font-size:12pt;"> <div dir="ltr"> <hr size="1"> <font face="Arial"> <b><span style="font-weight:bold;">From:</span></b> Oleg Rubel <<a rel="nofollow" ymailto="mailto:orubel@lakeheadu.ca" target="_blank" href="mailto:orubel@lakeheadu.ca">orubel@lakeheadu.ca</a>><br>
<b><span style="font-weight:bold;">To:</span></b> A Mailing list for WIEN2k users <<a rel="nofollow" ymailto="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank" href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a>> <br> <b><span style="font-weight:bold;">Sent:</span></b> Tuesday, September 10, 2013 5:28 PM<br>
<b><span style="font-weight:bold;">Subject:</span></b> Re: [Wien] Regarding band structure<br> </font> </div> <div><br><div><div dir="ltr">Did you run "x lapw1 -band" before? If not, the reason can be a mismatch between
your k-list and the vector file.<div><br></div><div>I do not want to discourage you, but the band structure for large sells (supercells) does not look very pretty. The density of states (especially PDOS) can be more informative.</div>
<div><br></div><div>Oleg</div><div><br><div>On Tue, Sep 10, 2013 at 8:43 AM, sikandar azam <span dir="ltr"><<a rel="nofollow" ymailto="mailto:sikandar_hu@yahoo.com" target="_blank" href="mailto:sikandar_hu@yahoo.com">sikandar_hu@yahoo.com</a>></span> wrote:<br>
<blockquote style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;"><div><div style="font-size:12pt;"><div>Hello all</div><div>I am facing the problem in plotting the band structure, especially for big compounds like biological compounds.</div>
<div>I get this problem</div><div><span style="font-family: Helvetica, Arial, sans-serif; font-size: 16px; background-color: rgb(240, 240, 240);">Commandline: </span><b style="font-family: Helvetica, Arial, sans-serif; font-size: medium; background-color: rgb(240, 240, 240);">x spaghetti -c</b><br style="font-family: Helvetica, Arial, sans-serif; font-size: medium; background-color: rgb(240, 240, 240);">
<span style="font-family: Helvetica, Arial, sans-serif; font-size: medium; background-color: rgb(240, 240, 240);">Program input is: </span><b style="font-family: Helvetica, Arial, sans-serif; font-size: medium; background-color: rgb(240, 240, 240);">""</b><span style="font-family: Helvetica, Arial, sans-serif; font-size: medium; background-color: rgb(240, 240, 240);"> </span><br style="font-family: Helvetica, Arial, sans-serif; font-size: 16px; background-color: rgb(240, 240, 240);">
<br style="font-family: Helvetica, Arial, sans-serif; font-size: medium; background-color: rgb(240, 240, 240);"></div><table border="1" style="font-family: Helvetica, Arial, sans-serif; border: 0px; padding: 2px; background-color: rgb(240, 240, 240);">
<tbody><tr style="border:0px;padding:0px;"><td style="border:0px;padding:0px;"><pre style="font-family: Courier, fixed;"> number of k-points read in case.vector= 251
forrtl: severe (174): SIGSEGV, segmentation fault occurred
0.279u 0.069s 0:00.51 64.7% 0+0k 0+0io 12pf+0w
error: command /home/azam/WIEN2k111-lopw/spaghetti spaghetti.def failed
</pre><div>please some one help me.</div><div>thanks in advance</div><div>with regards</div><div>sikander Azam</div></td></tr></tbody></table></div></div><br>_______________________________________________<br>
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