<p dir="ltr">There is a difference between the two. Both use the TOLF number in case.inM, see 8.13.3 in the UG. Port stops when the forces on all the atoms are smaller than this. MSR1a stops when all the pseudo-forces are less than this for three consecutive scf iterations. With MSR1a the script may change TOLF depending upon the -fc parameter although I am not certain. With Port you have to set it yourself.</p>
<p dir="ltr">Note, because of how MSR1a works when it switches to MSR1 for the final few iterations, the forces can rise slightly, i.e. the pseudo-forces are normally smaller than the true forces.</p>
<p dir="ltr">______________________________<br>
Laurence Marks<br>
Dept Mat Sci & Eng<br>
Northwestern University<br>
<a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a><br>
847 491 3996</p>
<div class="gmail_quote">On Jan 26, 2014 9:01 PM, "Hu, Wenhao" <<a href="mailto:wenhao-hu@uiowa.edu">wenhao-hu@uiowa.edu</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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<pre style="margin-top:14pt;margin-bottom:14pt">Dear professor Laurence:</pre>
<pre style="margin-top:14pt;margin-bottom:14pt">Thank you for your reply. I used MSR1a mode in my calculation. BTW, I didn't know that there's a difference in <span style="font-family:Tahoma">the force convergence </span><span style="font-family:Tahoma">between PORT and MSR1a. If possible, could you tell me about it as well?</span></pre>
<pre style="margin-top:14pt;margin-bottom:14pt"><span style="font-family:Tahoma">Best regards,</span></pre>
<pre style="margin-top:14pt;margin-bottom:14pt"><span style="font-family:Tahoma">Wenhao</span></pre>
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