<div dir="ltr">Dear Laurence Marks,<div><br></div><div> Thank you for your response. Yes, we have changed the structural model a bit & started the simulation again. Let's see how it runs.</div><div><br></div><div>Thanking you,</div><div><br></div><div>with regards,</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Apr 16, 2015 at 12:49 PM, Laurence Marks <span dir="ltr"><<a href="mailto:L-marks@northwestern.edu" target="_blank">L-marks@northwestern.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><p dir="ltr">Without more specific details it will not be possible to help you as there are too many possibilities. Almost certainly you have made some mistakes in the setup of the model, but we cannot say what.</p>
<p dir="ltr">Provide your struct file, details of how the energy is changing, k-pts and RKMAX as a start.</p>
<p dir="ltr">___________________________<br>
Professor Laurence Marks<br>
Department of Materials Science and Engineering<br>
Northwestern University<br>
<a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a><br>
<a href="http://MURI4D.numis.northwestern.edu" target="_blank">MURI4D.numis.northwestern.edu</a><br>
Co-Editor, Acta Cryst A<br>
"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>
Albert Szent-Gyorgi</p><div class="HOEnZb"><div class="h5">
<div class="gmail_quote">On Apr 16, 2015 1:20 AM, "shamik chakrabarti" <<a href="mailto:shamikphy@gmail.com" target="_blank">shamikphy@gmail.com</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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<div>Dear wien2k users,<br>
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We are working on a AB2O4 type spinel compound of space group Fd3m. After volume optimization (converged successfully) we have started force minimization with PORT option first. But as the force was not converged with that, we have
set NEWT in case.inM file. However, still for the first structure itself, force is not converging & the output are displayed as "Force not converged" at the first structure itself.<br>
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So, what could be the causes and the solution/remedy for the same.<br>
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<div>Any response in this regard will be very helpful for us.<br>
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<div>Thanks in advance.<br>
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<div>with regards,<br>
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<div>Shamik Chakrabarti<br>
Senior Research Fellow<br>
Dept. of Physics & Meteorology<br>
Material Processing & Solid State Ionics Lab<br>
IIT Kharagpur<br>
Kharagpur 721302<br>
INDIA</div>
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<br></blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature">Shamik Chakrabarti<br>Senior Research Fellow<br>Dept. of Physics & Meteorology<br>Material Processing & Solid State Ionics Lab<br>IIT Kharagpur<br>Kharagpur 721302<br>INDIA</div>
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