<div dir="ltr">Dear Mohammad,<div><br></div><div>Thank you very much for your reply. I will try this.</div><div><br></div><div>Regards,</div><div><br></div><div>Nimali</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, May 2, 2019 at 12:38 AM Mohammad Shakiba <<a href="mailto:mshakiba....@gmail.com">mshakiba....@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>Dear Nimali,</div><div><br></div><div>insert this in the MOTION section:</div><div><br></div><div> &PRINT<br> &TRAJECTORY<br> &EACH<br> GEO_OPT 1<br> &END EACH<br> &END TRAJECTORY</div><div> &END<br></div><div><br></div><div>so that you can see the optimized geometry as the last iteration in the xyz file. Also, it must print out the geometry at each step in the output log file.<br></div><br>On Wednesday, May 1, 2019 at 6:23:37 AM UTC+4:30, Nimali Rathnayake wrote:<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">Dear all,<div><br></div><div>I have a problem with generating .XYZ files when I run the geometry optimization for graphite. My graphite structure has 300 carbon atoms, 3.35 d-space.</div><div><br></div><div>Herewith, I have attached INPUT file for your reference.</div><div><br></div><div>It would be grateful if you can help me to solve this problem.</div><div><br></div><div>Thank you.</div><div><br></div><div>Regards,</div><div><br></div><div>Nimali</div><div><div><br></div></div></div>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><font color="#073763">Thank you,</font></div><div dir="ltr"><font color="#073763"><br></font></div><div><font color="#073763">Best Regards,</font></div><div><font color="#073763"><br></font></div><div><font color="#073763">Nimali</font></div><div dir="ltr"><font color="#073763"><br></font><div><span style="background-color:rgb(255,255,255)"><font color="#674ea7"><br></font></span></div></div></div></div></div></div></div></div></div>