But I used w2web to create my struct file, and the initial R0 (0.0001) was actually the one set by w2web. And as far as I know, there was no such a complain during init_lapw.
BTW, thanks again for your helpful comments and feedbacks, Saeed Bahramy On Nov 3, 2010, at 8:16 AM, Peter Blaha wrote: > 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 > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien