<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8" /></head><body>TOT or FOR will not affect the mBJ calculation. It affects the force output lines only, which you discard anyway.<br>
<br>
Stefaan<br><br><div class="gmail_quote">"Dr. K. C. Bhamu" <kcbhamu85@gmail.com> schreef op 30 november 2016 13:26:55 CET:<blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
<div dir="ltr">Thank you Prof. Stefaan<div>I applied your answer and got what you said.</div><div>In case of my original BJ case I have FOR in case.in2 while in other three mBJ case I have TOT in case.in2 file.</div><div><br /></div><div>My last question in this regards: As in case of PBE (-fc) we have FOR in the last cycle and if we start mBJ from here in the same directory, then should we set back TOT?</div><div><br /></div><div>As per my understanding the mBJ case will not depend on TOT or FOR option as in case of mBJ we do not apply -fc.</div><div><br /></div><div><br /></div><div>Sincerely</div><div>Bhamu</div></div><div class="gmail_extra"><br clear="all" /><div><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><span style="color:rgb(0,0,0)"><br />------------------------------------------------<br />Dr. K. C. Bhamu<br />(UGC-Dr. D. S. Kothari Postdoc Fellow)<br
/>Department of Physics<br />Goa University, Goa-403 206<br />India<br />Mob. No. +91-9975238952</span></div></div></div></div></div></div></div></div></div></div></div>
<br /><div class="gmail_quote">On Wed, Nov 30, 2016 at 3:13 AM, Stefaan Cottenier <span dir="ltr"><<a href="mailto:stefaan.cottenier@ugent.be" target="_blank">stefaan.cottenier@ugent.be</a>></span> wrote:<br /><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><br />
Whether or not total rather than partial forces are printed, is controlled by the TOT (only partial forces) or FOR (total forces) keyword in the first few lines of case.in2. The -fc switch changes TOT to FOR for the last iteration.<br />
<br />
With PBE, only the lines with total forces are relevant. For mBJ, the force info is printed, but has no meaning.<br />
<br />
Stefaan<br />
<br />
<br />
Op 30/11/2016 om 11:51 schreef Dr. K. C. Bhamu:<br />
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear Experts<br />
<br />
I have done PBE calculation (5% rmt reduction) with -fc 1 and the<br />
forces on the Oxygen atom become sufficiently small.<br />
<br />
Then I did mBJ (0,1,2,3 options) calculation (without -fc as mBJ is<br />
potential) and what I see is the total forces are showing as partial<br />
forces. However the forces are zero on Ag and Al while ~-68-70 on<br />
Oxygen.<br />
I know from my past discussion that the forces in both cases will<br />
differ but the two word<br />
:FOR003: 1.ATOM xxx xxx xxx xxxx total forces<br />
in case of PBE (-fc 1)<br />
:FOR001: 1.ATOM xx xxx xxx xxx partial forces<br />
in case of PBE (-fc 1) +mBJ.<br />
<br />
In the original BJ potential I am getting total forces at the end not<br />
the partial forces.<br />
<br />
Is it ok?<br />
<br />
<br />
Sincerely<br />
Bhamu<br />
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<p style="margin-top: 2.5em; margin-bottom: 1em; border-bottom: 1px solid #000"></p><pre class="k9mail"><hr /><br />Wien mailing list<br />Wien@zeus.theochem.tuwien.ac.at<br /><a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br />SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br /></pre></blockquote></div><br>
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