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> > -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110927/c49a1481/attachment.htm>
