Drar Saurabh, I think you already got what you want by running: (note "x lapwso -h" tells there's no -dn option, -up indicates spin polarized. ) x lapw1 -band -dn x lapw1 -band -up x lapwso -up
With SOC, you are working in (up,dn)- mixed space and up/dn is not a good quantum number anymore. with spaghetti -up, all "up+dn" bands are plotted already. you can get spin projected state with lapw2 -qtl -up/dn if you need Best, Kyoo 2013/10/22 saurabh samant <saurabhsama...@gmail.com> > Dear Prof. Blaha and WIEN2k users, > > I tried your suggestions for spin up and the bandstructure is plotted > successfully. > But after plotting for spinup I gave the corresponding commands for > spin-down for which I am getting an error after x lapwso -dn step as > follows: > > [saurabh@saurabh ni]$ x lapw1 -band -dn > LAPW1 END > 2.777u 0.044s 0:02.83 99.2% 0+0k 0+3032io 0pf+0w > [saurabh@saurabh ni]$ x lapw1 -band -up > LAPW1 END > 2.779u 0.039s 0:02.83 98.9% 0+0k 0+3032io 0pf+0w > [saurabh@saurabh ni]$ x lapwso -dn > ERROR IN OPENING UNIT: 9 > FILENAME: > ./ni.vector > > STATUS: old FORM:unformatted > OPEN FAILED > 0.002u 0.005s 0:00.00 0.0% 0+0k 0+0io 0pf+0w > [saurabh@saurabh ni]$ > > Sir, plz help to remove the problem. > > Thanking you, > Saurabh Samant > > > > On Mon, Oct 21, 2013 at 12:31 PM, Peter Blaha < > pbl...@theochem.tuwien.ac.at> wrote: > >> You probably plotted the bandstructure for the regular scf-k-mesh. >> >> The proper steps after the normal scf cycle are: >> >> x lapw1 -band -up >> x lapw1 -band -dn >> x lapwso -up >> x spaghetti -up -so >> >> >> >> ------------ >> Subject: >> Bandstructure plot for SO calculations >> From: >> saurabh samant <saurabhsama...@gmail.com> >> Date: >> 10/20/2013 10:12 PM >> To: >> A Mailing list for WIEN2k users >> <w...@zeus.theochem.tuwien.ac.**at<wien@zeus.theochem.tuwien.ac.at> >> > >> >> >> Dear WIEN2k authors & users, >> >> I have done spin-polarized SO calculation of Ni whose SCF ran >> successfully. While calculating band structure properties through w2web I >> got a band-structure plot of different nature which doesn't show the >> different symmetry points of BZ. Also there are many splitting of the plot. >> But for spin-polarized calculation without SO of Ni I got a familiar band >> structure which shows the different symmetry points of the BZ. >> I am sending both for your reference. >> Whether for SO calculations the band structure becomes like this or I am >> doing something wrong while calculating bandstructure with SO. An early >> response is eagerly awaited. >> >> Thanking you, >> Saurabh Samant >> -- >> >> 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 WWW: http://info.tuwien.ac.at/** >> theochem/ <http://info.tuwien.ac.at/theochem/> >> ------------------------------**------------------------------** >> -------------- >> ______________________________**_________________ >> Wien mailing list >> w...@zeus.theochem.tuwien.ac.**at <Wien@zeus.theochem.tuwien.ac.at> >> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> >> SEARCH the MAILING-LIST at: http://www.mail-archive.com/** >> w...@zeus.theochem.tuwien.ac.**at/index.html<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 > > -- Kyoo Kim, dept of Physics, POSTECH, Pohang , Korea
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