<p>Some guesses:<br>
# You changed RMT, RKMAX and the earlier ones were not good enough.<br>
# You are not looking at a converged density.<br>
# You made a mistake when copying the struct files.</p>
<p>99.99% probability that this is a "user error", I.e. you did something wrong.</p>
<div class="gmail_quote">On Sep 27, 2011 7:54 AM, "Yundi Quan" <<a href="mailto:quan@ms.physics.ucdavis.edu">quan@ms.physics.ucdavis.edu</a>> wrote:<br type="attribution">> Hi, Thanks for your suggestion. However, it turns out that I did use -fc<br>
> 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<br>> total forces<br>> :FGL002: 2.ATOM 0.000000000 0.000000000<br>
> 0.000000000 total forces<br>> :FGL003: 3.ATOM -2.129500000 0.000000000<br>> 5.691000000 total forces<br>> :FGL004: 4.ATOM 33.965000000 5.442500000<br>> 24.743000000 total forces<br>
> :FSUM : Sum of forces Fx,Fy,Fz 0.00000<br>> 0.00000 0.00000<br>> <br>> <br>> Yundi<br>> <br>> On Tue, Sep 27, 2011 at 12:08 AM, Stefaan Cottenier <<br>> <a href="mailto:Stefaan.Cottenier@ugent.be">Stefaan.Cottenier@ugent.be</a>> wrote:<br>
> <br>>><br>>> 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>>>><br>>><br>>> Check whether it mentions partial forces or total forces at the end of the<br>>> :FOR or :FGL lines. Probably your calculation with large forces was done<br>
>> withouth -fc, and lists only the partial forces. Add another iteration with<br>>> TOT changed to FOR in case.in2(c) (which is what -fc does in its last<br>>> iteration).<br>>><br>>> Stefaan<br>
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