<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:18pt"><div><span style="font-size: 18pt;">Dear sir </span><span style="font-family: Arial; font-size: 24px;">Peter Blaha</span></div><div style="font-size: 13px; color: rgb(0, 0, 0); font-family: Arial; background-color: transparent; font-style: normal;"><span style="font-size: 18pt;">Yes sir i change the "xxxxx" by the fermi energy.</span></div><div style="font-size: 18pt; color: rgb(0, 0, 0); font-family: Arial; background-color: transparent; font-style: normal;"><span style="font-size: 18pt;">with regards</span></div><div style="font-size: 18pt; color: rgb(0, 0, 0); font-family: Arial; background-color: transparent; font-style: normal;"><span style="font-size: 18pt;">sikander</span></div><div style="font-size: 18pt;"><br></div> <div style="font-size: 18pt; 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> Peter Blaha <pblaha@theochem.tuwien.ac.at><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 6:43 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><br>> And after that i edited the<br>> edit.case.insp<br><br>What did you do at this step ?<br><br>Did your replace the "xxx" by your actual fermi energy ?<br><br><br>> and after that when i run the<br>> x spaghetti<br>> so i get this<br>> Commandline: *x spaghetti -c*<br>> Program input is:
*""*<br>><br>> number of k-points read in case.vector= 251<br>> forrtl: severe (174): SIGSEGV, segmentation fault occurred<br>> 0.279u 0.069s 0:00.51 64.7% 0+0k 0+0io 12pf+0w<br>> error: command /home/azam/WIEN2k111-lopw/spaghetti spaghetti.def failed<br>><br>><br>> ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------<br>> *From:* Oleg Rubel <<a ymailto="mailto:orubel@lakeheadu.ca" href="mailto:orubel@lakeheadu.ca">orubel@lakeheadu.ca</a>><br>> *To:* A Mailing list for WIEN2k users <<a ymailto="mailto:wien@zeus.theochem.tuwien.ac.at" href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a>><br>> *Sent:* Tuesday, September 10, 2013 5:28 PM<br>> *Subject:* Re: [Wien] Regarding band
structure<br>><br>> Did you run "x lapw1 -band" before? If not, the reason can be a mismatch between your k-list and the vector file.<br>><br>> 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.<br>><br>> Oleg<br>><br>> On Tue, Sep 10, 2013 at 8:43 AM, sikandar azam <<a ymailto="mailto:sikandar_hu@yahoo.com" href="mailto:sikandar_hu@yahoo.com">sikandar_hu@yahoo.com</a> <mailto:<a ymailto="mailto:sikandar_hu@yahoo.com" href="mailto:sikandar_hu@yahoo.com">sikandar_hu@yahoo.com</a>>> wrote:<br>><br>> Hello all<br>> I am facing the problem in plotting the band structure, especially for big compounds like biological compounds.<br>> I get this problem<br>> Commandline: *x spaghetti -c*<br>> Program input is:
*""*<br>><br>> number of k-points read in case.vector= 251<br>> forrtl: severe (174): SIGSEGV, segmentation fault occurred<br>> 0.279u 0.069s 0:00.51 64.7% 0+0k 0+0io 12pf+0w<br>> error: command /home/azam/WIEN2k111-lopw/spaghetti spaghetti.def failed<br>><br>> please some one help me.<br>> thanks in advance<br>> with regards<br>> sikander Azam<br>><br>><br>> _______________________________________________<br>> Wien mailing list<br>> <a ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a> <mailto:<a ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at"
href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a>><br>> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>> SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>><br>><br>><br>> _______________________________________________<br>> Wien mailing list<br>> <a ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a> <mailto:<a ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a>><br>> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien"
target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>> SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>><br>><br>><br>><br>> _______________________________________________<br>> Wien mailing list<br>> <a ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>> SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>><br><br>--
<br>-----------------------------------------<br>Peter Blaha<br>Inst. Materials Chemistry, TU Vienna<br>Getreidemarkt 9, A-1060 Vienna, Austria<br>Tel: +43-1-5880115671<br>Fax: +43-1-5880115698<br>email: <a ymailto="mailto:pblaha@theochem.tuwien.ac.at" href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a><br>-----------------------------------------<br>_______________________________________________<br>Wien mailing list<br><a ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br><a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br><br><br></div> </div>
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