<div dir="auto">NEWT is obsolete.<div dir="auto"><br></div><div dir="auto">Also, as I said before, unfortunately Fabien's answer iwas not really right. 🤓<br><br><div data-smartmail="gmail_signature" dir="auto">--<br>Professor Laurence Marks<br>Department of Materials Science and Engineering<br>Northwestern University<br><a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a><br>"Research is to see what everybody else has seen, and to think what<br>nobody else has thought" Albert Szent-Györgyi</div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Oct 6, 2021, 2:32 AM shamik chakrabarti <<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"><div>Dear Prof. Tran,<br></div><div><br></div><div> Sorry to bother you again. What about changing PORT to NEWT/NEW1 for force convergence?</div><div><br></div><div>with regards,</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, 6 Oct 2021 at 12:57, shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com" target="_blank" rel="noreferrer">shamik15041981@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">Dear Prof. Tran,<div><br></div><div> Thank you for your reply. It removes my confusion :)</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, 6 Oct 2021 at 12:50, Tran, Fabien <<a href="mailto:fabien.tran@tuwien.ac.at" target="_blank" rel="noreferrer">fabien.tran@tuwien.ac.at</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">0.01 should in principle leads to slower convergence, except of course if 0.2 is too large and does not allow for convergence at all.<br>
<br>
If the convergence can be achieved properly with 0.2 and 0.01, then the results should be identical.<br>
<br>
________________________________________<br>
From: Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">wien-bounces@zeus.theochem.tuwien.ac.at</a>> on behalf of shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com" target="_blank" rel="noreferrer">shamik15041981@gmail.com</a>><br>
Sent: Wednesday, October 6, 2021 8:29 AM<br>
To: A Mailing list for WIEN2k users<br>
Subject: [Wien] Basic question regarding mixing parameter & force optimization<br>
<br>
Dear Wien2k users,<br>
<br>
I have few questions regarding mixing parameters & force optimization<br>
(1) If we reduce the mixing parameter from 0.2 to say 0.01, whether the convergence will come slowly?<br>
(2) Whether it will be accurate?<br>
(3) If we do not get force convergence with PORT should we go for NEWT/NEW1?<br>
<br>
Any response will be eagerly awaited.<br>
<br>
with regards,<br>
<br>
--<br>
Dr. Shamik Chakrabarti<br>
Research Fellow<br>
Department of Physics<br>
Indian Institute of Technology Patna<br>
Bihta-801103<br>
Patna<br>
Bihar, India<br>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr"><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>
</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr"><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>
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