grep -e :DIS *mini gives<div><div>:DIS : CHARGE DISTANCE ( 0.0002411 for atom 3 spin 2) 0.0002321</div><div>:DIS : CHARGE DISTANCE ( 0.0000967 for atom 2 spin 2) 0.0000907</div><div>:DIS : CHARGE DISTANCE ( 0.0000777 for atom 2 spin 2) 0.0000382</div>
<div>grep 'ENERGY' *dayfile gives</div><div><div><br></div><div>:ENERGY convergence: 0 0 0</div><div>:ENERGY convergence: 0 0 0</div><div>:ENERGY convergence: 0 0 .0005376350000000</div><div>:ENERGY convergence: 0 0 .0000719450000000</div>
<div>:ENERGY convergence: 0 0 .0000384400000000</div><div>:ENERGY convergence: 0 0 .0000242800000000</div><div>:ENERGY convergence: 0 0 .0000175400000000</div><div>:ENERGY convergence: 0 0 .0000159600000000</div><div>
:ENERGY convergence: 0 0 .0000115700000000</div><div>:ENERGY convergence: 0 0 .0000093000000000</div><div>:ENERGY convergence: 0 0 .0000085600000000</div></div><div><br></div><div>grep 'CHARGE' *dayfile gives</div>
<div><div><br></div><div>:CHARGE convergence: 0 0.0000 0</div><div>:CHARGE convergence: 0 0.0000 0</div><div>:CHARGE convergence: 0 0.0000 .0015719</div><div>:CHARGE convergence: 0 0.0000 .0009035</div><div>:CHARGE convergence: 0 0.0000 .0013656</div>
<div>:CHARGE convergence: 0 0.0000 .0006837</div><div>:CHARGE convergence: 0 0.0000 .0001768</div><div>:CHARGE convergence: 0 0.0000 .0000724</div><div>:CHARGE convergence: 0 0.0000 .0001294</div><div>:CHARGE convergence: 0 0.0000 .0000564</div>
<div>:CHARGE convergence: 0 0.0000 .0000777</div></div><div><br></div><div>grep -e :MIN *tM gives</div><div><br></div><div><div> :MIN Minimizing for 12 parameters</div><div>:MIN IT NF E RELDF PRELDF RELDX STPPAR D*STEP NPRELDF</div>
<div>:MIN 1 2-0.5049D+00 0.1D-01 0.1D-01 0.4D-02 0.0D+00 0.1D+00 0.1D-01</div><div>:MIN 2 3-0.5055D+00 0.1D-02 0.9D-03 0.2D-02 0.0D+00 0.3D-01 0.9D-03</div></div><div><br></div><div>I did initialize my new calculation. However, symmetry operations do not change. Port option is on.</div>
<div><br></div><div>Yundi</div><div><br></div><div><br></div><div><br></div><div class="gmail_quote">On Tue, Sep 27, 2011 at 7:23 AM, Laurence Marks <span dir="ltr"><<a href="mailto:L-marks@northwestern.edu">L-marks@northwestern.edu</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">You should include -ec 0.0001 (or similar) and perhaps -cc 0.0005 in<br>
the minimization, but I would be surprised it this is what happened.<br>
Do a "grep -e :DIS *mini " to see if it did not properly converge. I<br>
also suggest a "grep -e WARN *tM" and/or "grep -e :MIN *tM" to look at<br>
the output of the minimization to see if it really worked -- it might<br>
not have. (Read case.outputM)<br>
<br>
With your new calculation did you re-initialize? If so, check if you<br>
have the same symmetry operations in the new and old files, they might<br>
have changed. You can use "x patchsymm ; cp *.struct_new *.struct "<br>
(change as appropriate) in case of symmetry deviations which can occur<br>
with older versions (but you seem to be using the current one).<br>
<br>
N.B., the "-i 4000" should not be needed, at most "-i 100". If it<br>
really needs so many iterations to converge something is wrong.<br>
N.N.B., I assume that you used PORT in the minimization. If not, you<br>
have to look much more carefully at the output to see if it worked.<br>
<br>
2011/9/27 Yundi Quan <<a href="mailto:quan@ms.physics.ucdavis.edu">quan@ms.physics.ucdavis.edu</a>>:<br>
<div><div></div><div class="h5">> Hi, I checked my calculations. And I can confirm that RMT, RKMAX does not<br>
> change. The density seems to have converged at least according to the<br>
> convergence criterion.<br>
> :ENERGY convergence: 1 0.000001 .0000004300000000<br>
> :CHARGE convergence: 1 0.0001 -.0000820<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<br>
> 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<br>
> that is the reason for the huge total force on atoms.<br>
><br>
><br>
> Yundi<br>
><br>
><br>
> 2011/9/27 Laurence Marks <<a href="mailto:L-marks@northwestern.edu">L-marks@northwestern.edu</a>><br>
>><br>
>> 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.<br>
>><br>
>> 99.99% probability that this is a "user error", I.e. you did something<br>
>> wrong.<br>
>><br>
>> 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>
>> > 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<br>
>> > below.<br>
>> ><br>
>> ><br>
>> > FGL001: 1.ATOM -<a href="tel:5.623000000" value="+15623000000">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">2.129500000</a> 0.000000000<br>
>> > 5.691000000 total forces<br>
>> > :FGL004: 4.ATOM 33.965000000 <a href="tel:5.442500000" value="+15442500000">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">Stefaan.Cottenier@ugent.be</a>> wrote:<br>
>> ><br>
>> >><br>
>> >> I have another problem. After running 'min ....', I got a structure<br>
>> >> 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<br>
>> >> the<br>
>> >> :FOR or :FGL lines. Probably your calculation with large forces was<br>
>> >> done<br>
>> >> withouth -fc, and lists only the partial forces. Add another iteration<br>
>> >> 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>
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>> >><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>
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>><br>
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><br>
><br>
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><br>
><br>
<br>
<br>
<br>
</div></div>--<br>
Laurence Marks<br>
Department of Materials Science and Engineering<br>
MSE Rm 2036 Cook Hall<br>
2220 N Campus Drive<br>
Northwestern University<br>
Evanston, IL 60208, USA<br>
Tel: <a href="tel:%28847%29%20491-3996" value="+18474913996">(847) 491-3996</a> Fax: <a href="tel:%28847%29%20491-7820" value="+18474917820">(847) 491-7820</a><br>
email: L-marks at northwestern dot edu<br>
Web: <a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a><br>
Research is to see what everybody else has seen, and to think what<br>
nobody else has thought<br>
Albert Szent-Gyorgi<br>
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