> Ok. From this you can clearly see that E-tot and FGL does not fit > together. > > Smaller forces give less negative E-tot. (At least if forces on > other atoms > do not destroy this simple logic) and since PORT minimizes E-tot, it > finishes, > although it has non-zero forces. Well, for those steps the total forces on other atoms are large and that's the reason why E-tot is less negative. For example in the second step, the total forces on all atoms are as follows: :FGL001: 1.ATOM 0.000000000 0.000000000 -16.042000000 total forces :FGL002: 2.ATOM 0.000000000 0.000000000 41.642000000 total forces :FGL003: 3.ATOM 0.000000000 0.000000000 10.710000000 total forces and accordingly in this steps :ENE is the highest.
> >> I'm quite sure that my struct file is correct. The initail >> coordinates (as well as lattice parameters) have been taken from >> experiment. Before restarting the min_lapw calculation, > This does not say anything. Is R0 ok ? RMTs set properly ? R0=0.0001 and RMT=2.5 (for all three atoms). Once again, there is no touching between the MT's > >> I do remove histories (*broyd* and *tmpM files). Below, you can >> find the summary of (one of) my min_lapw calculation: > > Is it always like this, or other runs are different ? I always remove the histories before restarting min_lapw with a new case.inM > > If yes, the problem must be somewhere else and again, without > testing myself, > I cannot give more than the "standard hints", although the problem > may stem > from something completely different ( Are you using the latest > WIEN2k version > and have followed all bug-fixes discussed on the mailing list ?) > My current version of WIEN2K is 10. Anyway, using this version of WIEN2K, I have been able to do geometry optimization for other systems without any problem. > >>>>> This almost always means that the user (you) has set the IDFT >>>>> problem >>>>> up incorrectly -- GIGO. >>>>> >>>>> Have you read the optimization notes at >>>>> http://www.wien2k.at/reg_user/textbooks/ ? Do you have almost >>>>> touching >>>>> spheres, bad RKMAX, k-points etc? > > -- > > P.Blaha > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 > Email: blaha at theochem.tuwien.ac.at WWW: > http://info.tuwien.ac.at/theochem/ > -------------------------------------------------------------------------- > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > 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/20101103/7d240679/attachment.htm>