Te, R0 is too small. 2010/11/2 Saeed Bahramy <bahramy at riken.jp>: > > 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 > > > _______________________________________________ > 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 Chair, Commission on Electron Crystallography of IUCR www.numis.northwestern.edu/ Electron crystallography is the branch of science that uses electron scattering and imaging to study the structure of matter.
