You should include -ec 0.0001 (or similar) and perhaps -cc 0.0005 in the minimization, but I would be surprised it this is what happened. Do a "grep -e :DIS *mini " to see if it did not properly converge. I also suggest a "grep -e WARN *tM" and/or "grep -e :MIN *tM" to look at the output of the minimization to see if it really worked -- it might not have. (Read case.outputM)
With your new calculation did you re-initialize? If so, check if you have the same symmetry operations in the new and old files, they might have changed. You can use "x patchsymm ; cp *.struct_new *.struct " (change as appropriate) in case of symmetry deviations which can occur with older versions (but you seem to be using the current one). N.B., the "-i 4000" should not be needed, at most "-i 100". If it really needs so many iterations to converge something is wrong. N.N.B., I assume that you used PORT in the minimization. If not, you have to look much more carefully at the output to see if it worked. 2011/9/27 Yundi Quan <quan at ms.physics.ucdavis.edu>: > 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. > :ENERGY convergence:? 1 0.000001 .0000004300000000 > :CHARGE convergence:? 1 0.0001 -.0000820 > :FORCE convergence: 1 0.1 .051 XCO .010 XCO .004 XC > I also checked the structure file atom by atom and did not find any > discrepancy. > > The only thing which I am not quite sure is the command I use > min -i 1000 -s 4 -j 'runsp_lapw -I -i 4000 -fc 1.0 -p -it ' > I did not specify energy convergence criteria in my min calculation. I think > that is the reason for the huge total force on atoms. > > > Yundi > > > 2011/9/27 Laurence Marks <L-marks at northwestern.edu> >> >> Some guesses: >> # You changed RMT, RKMAX and the earlier ones were not good enough. >> # You are not looking at a converged density. >> # You made a mistake when copying the struct files. >> >> 99.99% probability that this is a "user error", I.e. you did something >> wrong. >> >> On Sep 27, 2011 7:54 AM, "Yundi Quan" <quan at ms.physics.ucdavis.edu> wrote: >> > 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. >> > >> > >> > FGL001: 1.ATOM -5.623000000 0.000000000 -0.010500000 >> > total forces >> > :FGL002: 2.ATOM 0.000000000 0.000000000 >> > 0.000000000 total forces >> > :FGL003: 3.ATOM -2.129500000 0.000000000 >> > 5.691000000 total forces >> > :FGL004: 4.ATOM 33.965000000 5.442500000 >> > 24.743000000 total forces >> > :FSUM : Sum of forces Fx,Fy,Fz 0.00000 >> > 0.00000 0.00000 >> > >> > >> > Yundi >> > >> > On Tue, Sep 27, 2011 at 12:08 AM, Stefaan Cottenier < >> > Stefaan.Cottenier at ugent.be> wrote: >> > >> >> >> >> I have another problem. After running 'min ....', I got a structure >> >> with >> >>> very small force. However, when I do another calculation with the >> >>> structure I got, the total force on each atom becomes very large. What >> >>> is the reason for this? >> >>> >> >> >> >> 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). >> >> >> >> Stefaan >> >> >> >> ______________________________**_________________ >> >> Wien mailing list >> >> Wien at zeus.theochem.tuwien.ac.**at <Wien at zeus.theochem.tuwien.ac.at> >> >> >> >> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> >> >> >> >> _______________________________________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi