Dear sir, thank you for your prompt reply. x lapwso -dn is not there in newer versions of wien2k. What I observed is, with spin orbit, the up DOS is changing whereas, the dn DOS is exactly the same as LDA/GGA without so. That's why I am confused
On Fri, Jul 25, 2025 at 3:16 PM Peter Blaha <peter.bl...@tuwien.ac.at> wrote: > It does not make sense to execute x lapwso -dn since lapwso couples > (combines) spin-up and dn anyway and the outputso contains eigenvalues > from up and down - in fact it can happen that a SINGLE eigenstate is a > combination of up and dn. > Later on, x lapw2 -so -up/-dn projects the corresponding up/dn parts > for the spin-polarized density. > > Look at the sequence (dayfile or :log file) which steps are executed > with runsp -so (-orb) and do not run steps individually unless > you understand it properly. > > Am 25.07.2025 um 10:14 schrieb susanta mohanta: > > Dear Prof Blaha and Wien2k users; > > In older version of wien2k we > > were able to run > > *x lapwso -up -orb* > > *x lapwso -dn -orb*** > > > > but in version 23.1 and 24 the -dn option is not working. What I observe > > is that the down dos appear exactly the same as LDA/GGA; however the up > > dos shifts towards lower energies (as expected). As my understanding is > > concerned; the up dos usually shifts towards higher energies (in > > certain) with hubbard U. Am I correct? Since the *x lapwso -dn - > > orb***option is not available in the latest wien2k, how do I check? or > > Conceptually I am doing wrong? Any suggestion would be appreciated. > > > > with best regards > > -- > > *Dr. Susanta Kumar Mohanta* > > Assistant Professor in Physics > > Dept. of Basic Sciences > > Government College ofEngineering Kalahandi, > > Bhwanipatna-766002, Odish > > 7328025509, 8249969717 > > > > _______________________________________________ > > 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: +43-158801165300 > Email: peter.bl...@tuwien.ac.at > WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.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 > -- *Dr. Susanta Kumar Mohanta* Assistant Professor in Physics Dept. of Basic Sciences Government College of Engineering Kalahandi, Bhwanipatna-766002, Odish 7328025509, 8249969717
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