Hi, Thanks for your suggestion. However, it turns out that I did use -fc 0.1. But still the force is very large. I paste the end of scf file below. <br><br><br>FGL001: 1.ATOM -5.623000000 0.000000000 -0.010500000 total forces<br>
:FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 total forces<br>:FGL003: 3.ATOM -2.129500000 0.000000000 5.691000000 total forces<br>:FGL004: 4.ATOM 33.965000000 5.442500000 24.743000000 total forces<br>
:FSUM : Sum of forces Fx,Fy,Fz 0.00000 0.00000 0.00000<br><br><br>Yundi<br><br><div class="gmail_quote">On Tue, Sep 27, 2011 at 12:08 AM, Stefaan Cottenier <span dir="ltr"><<a href="mailto:Stefaan.Cottenier@ugent.be">Stefaan.Cottenier@ugent.be</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div class="im"><br>
<blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
I have another problem. After running 'min ....', I got a structure with<br>
very small force. However, when I do another calculation with the<br>
structure I got, the total force on each atom becomes very large. What<br>
is the reason for this?<br>
</blockquote>
<br></div>
Check whether it mentions partial forces or total forces at the end of the :FOR or :FGL lines. Probably your calculation with large forces was done withouth -fc, and lists only the partial forces. Add another iteration with TOT changed to FOR in case.in2(c) (which is what -fc does in its last iteration).<br>
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<br>
Stefaan</font><div><div></div><div class="h5"><br>
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