Resp. Peter Blaha yes sir, all these run with out XXX Stop and a "timing" line. Regards Sikander
On Fri, Jul 22, 2016 at 12:33 AM, Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: > First: Did all these steps run without an error. It should just say > XXX Stop and a "timing" line. > > Am 17.07.2016 um 11:40 schrieb sikander Azam: > >> Dear All >> I did the calculations for a compound by using GGA+U. The calculations >> are well converged. But when i started calculating the properties, I >> found the band structure empty for both up and down states. >> For the band structure I give the following commands >> x lapw1 -orb -up >> x lapw1 -orb -dn >> x lapw2 -fermi -orb -up >> x lapw2 -fermi -orb -dn >> > > These 4 steps above are absolutely unnecessary (but do not harm). > > x lapw1 -band orb -up >> x lapw1 -band -orb -dn >> > > Did you create a case.klist_band file ? (Otherwise you should get an error) > > then did changes in insp file >> and give this command >> x spaghetti -orb -up >> x spaghetti -orb -dn >> > > the "-orb" is not necessary (do x spaghetti -h to see all possible > options), but again it should not harm. > > no error ??? > ls -alsrt : which files were generated by the last step ??? are they > non-empty, can you look at case.spaghetti_ene and case.spaghetti_ps files ?? > > but when i did the plotting I found no bands in bandstructure >> Regards >> Azam >> >> >> >> >> >> >> >> _______________________________________________ >> 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.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/staff/tc_group_e.php > -------------------------------------------------------------------------- > > _______________________________________________ > 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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