<div dir="ltr"><div class="gmail_default" style="font-family:comic sans ms,sans-serif;color:rgb(0,0,0)">Dear All QE Users<br><br></div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;color:rgb(0,0,0)">I am trying to get band strucutre for Si crystal. i have edited the example input file and used free lattce option (ibrav= 0 instead of ibrav= 2) with no of atoms is 8 instead of 2.<br></div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;color:rgb(0,0,0)">while scf runs and gives sucessful result without any error. but when programme enters into band calculation it shows the following error<br></div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;color:rgb(0,0,0)"><br> <b>Program PWSCF v.5.1.1 starts on 7Jun2015 at 20:18:34 <br><br> This program is part of the open-source Quantum ESPRESSO suite<br> for quantum simulation of materials; please cite<br> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br> URL <a href="http://www.quantum-espresso.org">http://www.quantum-espresso.org</a>", <br> in publications or presentations arising from this work. More details at<br> <a href="http://www.quantum-espresso.org/quote">http://www.quantum-espresso.org/quote</a><br><br> Parallel version (MPI), running on 1 processors<br> Waiting for input...<br> Reading input from standard input<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> Error in routine find_bz_type (1):<br> Wrong ibrav<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br> stopping ...</b><br><br></div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;color:rgb(0,0,0)">With this email i have enclosed the script file i have used. How to reslove this problem?<br></div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;color:rgb(0,0,0)"><br></div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;color:rgb(0,0,0)">Thank you <br><br><br clear="all"></div><div><div><div dir="ltr"><div><div dir="ltr"><span style="background-color:rgb(243,243,243)"><span style="font-family:georgia,serif"><span style="color:rgb(0,0,255)"><i><span style="font-size:12pt;line-height:115%"><b><span style="color:rgb(0,0,0)">---------------------------------------------</span><br></b></span></i></span><span style="font-family:comic sans ms,sans-serif"><span style="color:rgb(0,0,255)"><font size="2"><span style="line-height:115%"><b><span style="line-height:115%"><div class="gmail_default" style="font-family:comic sans ms,sans-serif;color:rgb(0,0,0);display:inline">Muthu V</div></span><span style="line-height:150%"> <br></span></b></span></font></span></span></span></span></div><div><span style="background-color:rgb(243,243,243)"><span style="font-family:georgia,serif"><span style="font-family:comic sans ms,sans-serif"><span style="color:rgb(0,0,255)"><font size="2"><span style="line-height:115%"><b><span style="line-height:150%"><div class="gmail_default" style="font-family:comic sans ms,sans-serif;color:rgb(0,0,0);display:inline">Madurai Kamaraj University <br>Madurai Tamil Nadu<br></div><div dir="ltr"><span style="background-color:rgb(243,243,243)"><span style="font-family:georgia,serif"><span style="font-family:comic sans ms,sans-serif"><span style="color:rgb(0,0,255)"><font size="2"><span style="line-height:115%"><b><span style="line-height:150%"><div class="gmail_default" style="font-family:comic sans ms,sans-serif;color:rgb(0,0,0);display:inline">India</div><i><br></i></span></b><span style="line-height:150%"></span></span></font></span></span></span></span><span style="color:rgb(0,0,0)"><b><span><span style="background-color:rgb(243,243,243)"><span style="font-family:georgia,serif"><i><span style="font-size:12pt;line-height:115%">---------------------------------------------</span></i></span></span></span></b></span><br><span style="font-family:georgia,serif"><i><span style="font-size:12pt;line-height:115%;color:black"><b></b></span></i></span></div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;color:rgb(0,0,0);display:inline"><br></div></span></b></span></font></span></span></span></span></div></div></div></div></div>
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