Dear Prof. Peter, Thanks a lot. I got it now. With kind regards Lawal
On Thursday, October 11, 2018, 3:28:30 PM GMT+8, Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: > Thank you very much for your suggestion. Yes, I have tried different > size of heavier plotting but in vain. What I observed was, the program > does not read/recognise my jtype input for my case, because on w2web > only atom number and size are printed. However, I can plot the band > structure without editing the band character options. 2 possibilities: a) your case.insp file is wrong b) you did not run the x lapw2 -qtl step properly. > I am sorry for going back, in my previous mail I used *-i 150*, but the > scf circles terminate at 40 iterations. Why should it stops at 40 while > it's suppose to reach 150, because of -i 150? For min_lapw the -i 150 switch means 150 geometry steps. In each geometry step a "run_lapw -i 40" is issued by default (unless you use -j ....) and apparently in your case the 40 scf cycles do not give converged forces. As was mentioned before: usually run_lapw -min (using MSR1a) is much more efficient then then the old min_lapw, but of course, if you have enough time to wait, you can still use the old way. > > Many thanks for your time. > > With kind regards. > > */Lawal > /* > > > > On Thursday, October 11, 2018, 9:29:38 AM GMT+8, Gavin Abo > <gs...@crimson.ua.edu> wrote: > > >> 1) I tried to plot band character by editing case.insp as explained in >> the user guide, but band character for the selected orbital is not >> showing. I run a TiC example as test-case and it works fine, what >> could have been the problem? > > The band character plot using the default "line switch" of 0.2 works > well for TiC but it does not always work well for other structures [ > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16414.html > ]. Have you tried increasing the "line switch" value? > > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at <mailto:Wien@zeus.theochem.tuwien.ac.at> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > -- P.Blaha -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -------------------------------------------------------------------------- _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
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