Dear Kim Kyoo, Thanx for clearing my understanding to solve the problem.
Saurabh Samant On Tue, Oct 22, 2013 at 5:38 AM, Kim Kyoo <k...@postech.ac.kr> wrote: > 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 > > _______________________________________________ > 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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