<div dir="ltr"><div><div>Dear Dr Amit<br><br></div>According to reply of Prof Blaha in his previous mails. The 9999 number is given by default and one can run the calculation without changing this number. Try your calculation keeping this number fix. any comment from experts may also help you.<br><br></div>regards<br><div class="gmail_extra"><br clear="all"><div><div class="gmail_signature"><div dir="ltr"><br><b><span style="color:rgb(0,0,255)"><span style="color:rgb(0,0,0)">------------------------------------------------</span><br>Dr. K. C. Bhamu<br><span style="color:rgb(0,0,0)">(Dr. D. S. Kothari Postdoc Fellow)</span><br>Thin Films & Membrane Science Lab.<br>Department of Physics<br>University of Rajasthan, Jaipur, India<br>Mob. No. +91-9782911977</span></b></div></div></div>
<br><div class="gmail_quote">On Tue, Jun 23, 2015 at 8:25 PM, Dr. Amit Soni [MU - Jaipur] <span dir="ltr"><<a href="mailto:amit.soni@jaipur.manipal.edu" target="_blank">amit.soni@jaipur.manipal.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Times New Roman",serif">Dear Wien2k Users,<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Times New Roman",serif"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Times New Roman",serif">While performing the Optical Properties Calculation for Cu2ZnGeS4 bulk system I have received this error. The k-points calculated by mBJ calculations are 102. When I change
the value of 99999 which is the value of NKMAX in <b>Cu2ZnGeS4.inop </b>file to some higher number more than
<b>K points i.e say 150</b>, then this error is observed:<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Times New Roman",serif"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Times New Roman",serif">Commandline: x optic -c<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Times New Roman",serif">Program input is: ""<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Times New Roman",serif">emin,emax,nbvalmax -5.00000000000000 3.00000000000000 9999<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Times New Roman",serif">creating ust<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Times New Roman",serif">kmin,kmax -10 -10 -20 10 10<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Times New Roman",serif"> 20<u></u><u></u></span></p>
<p class="MsoNormal"><b><span style="font-size:12.0pt;font-family:"Times New Roman",serif;background:yellow">forrtl: severe (174): SIGSEGV, segmentation fault occurred<u></u><u></u></span></b></p>
<p class="MsoNormal"><b><span style="font-size:12.0pt;font-family:"Times New Roman",serif;background:yellow"><u></u> <u></u></span></b></p>
<p class="MsoNormal"><b><span style="font-size:12.0pt;font-family:"Times New Roman",serif;background:yellow">Stack trace terminated abnormally.<u></u><u></u></span></b></p>
<p class="MsoNormal"><b><span style="font-size:12.0pt;font-family:"Times New Roman",serif;background:yellow">78.440u 1.673s 1:20.85 99.0% 0+0k 0+0io 0pf+0w<u></u><u></u></span></b></p>
<p class="MsoNormal"><b><span style="font-size:12.0pt;font-family:"Times New Roman",serif;background:yellow">error: command /root/Wien2k_11.1/opticc optic.def failed</span></b><b><span style="font-size:12.0pt;font-family:"Times New Roman",serif"><u></u><u></u></span></b></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Times New Roman",serif"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Times New Roman",serif">Please suggest the required modification.<u></u><u></u></span></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal"><b><span style="font-size:12.0pt;font-family:"Times New Roman",serif">Warm Regards<u></u><u></u></span></b></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Times New Roman",serif">Dr. Amit Soni<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Times New Roman",serif">Associate Professor<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Times New Roman",serif">Department of Electrical & Electronics Engg.<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Times New Roman",serif">Manipal University,<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Times New Roman",serif">Jaipur<u></u><u></u></span></p>
<p class="MsoNormal"><u></u> <u></u></p>
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