<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div style="font-size: 12pt;"><span>Thanks sir </span><span style="font-family: Arial; font-size: 13px;">Oleg Rubel, </span></div><div style="font-size: 13px; color: rgb(0, 0, 0); font-family: Arial; background-color: transparent; font-style: normal;"><span style="font-family: Arial; font-size: 13px;">I alraedy run the command</span></div><div style="color: rgb(0, 0, 0); font-family: Arial; background-color: transparent; font-style: normal;"><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-size: 12pt; color: rgb(0, 0, 0); font-family: 'times new roman', 'new york', times, serif; background-color: transparent; font-style: normal;"><span
style="font-size: 12pt;">And after that i edited the </span></div><div style="color: rgb(0, 0, 0); font-family: 'times new roman', 'new york', times, serif; background-color: transparent; font-style: normal;"><span style="font-weight: bold; font-size: 24px;">edit.case.insp</span></div><div style="font-size: 12pt; color: rgb(0, 0, 0); font-family: 'times new roman', 'new york', times, serif; background-color: transparent; font-style: normal;"><span style="font-size: 12pt;"> and after that when i run the </span></div><div style="color: rgb(0, 0, 0); font-family: 'times new roman', 'new york', times, serif; background-color: transparent; font-style: normal;"><span style="font-weight: bold; font-size: 24px;">x spaghetti</span></div><div style="font-size: 12pt; color: rgb(0, 0, 0); font-family: 'times new roman', 'new york', times, serif; background-color: transparent; font-style: normal;"><span style="font-size: 12pt;"> so i get
this </span></div><div style="font-size: 12pt;"><span class="yui_3_7_2_40_1378826234228_71" style="background-color: rgb(240, 240, 240);">Commandline: </span><b class="yui_3_7_2_40_1378826234228_72" style="font-size: medium; background-color: rgb(240, 240, 240);">x spaghetti -c</b><br class="yui_3_7_2_40_1378826234228_73" style="font-size: medium; background-color: rgb(240, 240, 240);"><span class="yui_3_7_2_40_1378826234228_74" style="font-size: medium; background-color: rgb(240, 240, 240);">Program input is: </span><b class="yui_3_7_2_40_1378826234228_75" style="font-size: medium; background-color: rgb(240, 240, 240);">""</b><span class="yui_3_7_2_40_1378826234228_76" style="font-size: medium; background-color: rgb(240, 240, 240);"> </span><br class="yui_3_7_2_40_1378826234228_77" style="background-color: rgb(240, 240, 240);"><br class="yui_3_7_2_40_1378826234228_78" 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" class="yui_3_7_2_40_1378826234228_79" 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 class="yui_3_7_2_40_1378826234228_82"> 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; font-family: 'times new roman', 'new york', times, serif;"> <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 5:28 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="yiv2119497753"><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 class="yiv2119497753gmail_extra"><br><div class="yiv2119497753gmail_quote">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 class="yiv2119497753gmail_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>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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