Hi, I checked my calculations. And I can confirm that RMT, RKMAX does not change. The density seems to have converged at least according to the convergence criterion. <br><b>:ENERGY convergence: 1 0.000001 .0000004300000000<br>
:CHARGE convergence: 1 0.0001 -.0000820</b><br>:FORCE convergence: 1 0.1 .051 XCO .010 XCO .004 XC<br>I also checked the structure file atom by atom and did not find any discrepancy.<br><br>The only thing which I am not quite sure is the command I use<br>
min -i 1000 -s 4 -j 'runsp_lapw -I -i 4000 -fc 1.0 -p -it '<br>I did not specify energy convergence criteria in my min calculation. I think that is the reason for the huge total force on atoms.<br><br><br>Yundi<br>
<br><br><div class="gmail_quote">2011/9/27 Laurence Marks <span dir="ltr"><<a href="mailto:L-marks@northwestern.edu">L-marks@northwestern.edu</a>></span><br><blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
<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"><div><div></div><div class="h5">On Sep 27, 2011 7:54 AM, "Yundi Quan" <<a href="mailto:quan@ms.physics.ucdavis.edu" target="_blank">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 -<a href="tel:5.623000000" value="+15623000000" target="_blank">5.623000000</a> 0.000000000 -0.010500000<br>
> total forces<br>> :FGL002: 2.ATOM 0.000000000 0.000000000<br>
> 0.000000000 total forces<br>> :FGL003: 3.ATOM -<a href="tel:2.129500000" value="+12129500000" target="_blank">2.129500000</a> 0.000000000<br>> 5.691000000 total forces<br>> :FGL004: 4.ATOM 33.965000000 <a href="tel:5.442500000" value="+15442500000" target="_blank">5.442500000</a><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" target="_blank">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>
>><br>>> ______________________________**_________________<br>>> Wien mailing list<br></div></div>>> Wien@zeus.theochem.tuwien.ac.**at <<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a>><br>
>> <a href="http://zeus.theochem.tuwien." target="_blank">http://zeus.theochem.tuwien.</a>**<a href="http://ac.at/mailman/listinfo/wien" target="_blank">ac.at/mailman/listinfo/wien</a><<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>><br>
>><br></div>
<br>_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
<br></blockquote></div><br>