Dear Laurence, Thanks a lot. That was indeed the reason why I couldn't optimize the atomic positions. Reducing (!) R0 to 0.00001, I could successfully minimize all the forces. Now they're all well below 1.0 mRy/a.u..
By the way, you said that my initial R0 was too small, but I had to further reduce it in order to get min_lapw working! Am I picking up wrong R0 for Te!? (UG says it should be between 0.0005 to 0.00005) Thanks again, Saeed Bahramy On Nov 3, 2010, at 3:08 AM, Laurence Marks wrote: > 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. > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien