Can you get fatbands for some p or d-character with "normal qtl"-file (just the lapw2 steps) ?
If not, you case.insp is not ok. Otherwise look into the case.qtl file. You should "see" the so-splitted partial charges of those eigenvalues which have a large p (semicore) or d-character of the heavy atom. Am 24.09.2013 14:09, schrieb Santu Baidya:
Dear Peter Blaha , I did the steps as you mentioned : 1) x lapw1 -band -up -p 2) x lapw1 -band -dn -p 3) x lapwso -up -p 4) x lapw2 -band -so -up -p -qtl 5) x lapw2 -band -so -dn -p -qtl Then I edited the case.inq file and changed qsplit to -1 from default -2 for one atom to get band under relativistic basis. And then I ran: 6) x qtl -up -so -p Then I edited case.insp file with fermi energy value and gave values of jatom and jtype from case.qtl file . But then I ran 7) x spaghetti -so -up -p to see fatband corresponding to the jatom and jtype . But I find no fatness. Could any one please tell me if I have missed anything. What I am doing is spin-orbit calculation and I want to see fatband according to J quantum no. as we know l and s quantum no. are not good quantum no. anymore. That is the reason I am looking for fatband under |j> basis. Thanks. Santu Baidya _______________________________________________ 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
-- ----------------------------------------- Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pbl...@theochem.tuwien.ac.at ----------------------------------------- _______________________________________________ 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
