w2web sets R0 automatically to a correct value. And WIEN2k_10 complains during init_lapw if R0 is too big !
Am 02.11.2010 20:37, schrieb Saeed Bahramy: > 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 > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Peter Blaha Inst.Materialchemie, TU Wien Getreidemarkt 9 A-1060 Vienna Austria