<div dir="auto"><div data-smartmail="gmail_signature" dir="auto">I am 200% certain that these questions arise because Wien2k is not giving you the result you think it should. I am 2000% certain it is not converging because you have made mistakes. You must check that you have a valid calculation.</div><br><div class="gmail_quote" dir="auto"><div dir="ltr" class="gmail_attr">On Wed, Oct 6 <<a href="mailto:shamik15041981@gmail.com">shamik15041981@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear Wien2k users,<div><br></div><div>                         I have few questions regarding mixing parameters & force optimization</div><div>(1) If we reduce the mixing parameter from 0.2 to say 0.01, whether the convergence will come slowly?</div></div></blockquote></div><div dir="auto"><br></div><div dir="auto">Do not do this.</div><div dir="auto"><br></div><div class="gmail_quote" dir="auto"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>(2) Whether it will be accurate?</div></div></blockquote></div><div dir="auto"><br></div><div dir="auto">Not a relevant question.</div><div dir="auto"><br></div><div class="gmail_quote" dir="auto"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>(3) If we do not get force convergence with PORT should we go for NEWT/NEW1?</div></div></blockquote></div><div dir="auto"><br></div><div dir="auto">No. If you do not get force convergence with PORT it means that you have invalid patameter</div><div class="gmail_quote" dir="auto"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><br></div><div>Any response will be eagerly awaited.</div><div><br></div><div>with regards,<br clear="all"><div><br></div>-- <br><div dir="ltr" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div style="font-size:small">Dr. Shamik Chakrabarti</div><div style="font-size:small">Research Fellow </div><div style="font-size:small">Department of Physics</div><div style="font-size:small">Indian Institute of Technology Patna</div><div style="font-size:small">Bihta-801103</div><div style="font-size:small">Patna</div><div style="font-size:small">Bihar, India</div></div></div></div></div></div></div></div></div></div>
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