Dear Sir, I want to calculate spin contamination from wien2k as suggested in the paper "The Journal of Chemical Physics 126, 214104 (2007).
Thanks, On Sat, Apr 18, 2020, 20:08 Tran, Fabien <fabien.t...@tuwien.ac.at> wrote: > If this is rho_up-rho_down​ that you want to integrate, then this is the > spin magnetic moment. > > When a calculation is finished, the integral of spin magnetic moment is > printed in case.scf. > > :MMTOT is for the unit cell > > :MMI001, :MMI002, etc. are for the atomic spheres > > :MMINT is in the interstitial region > > > ------------------------------ > *From:* Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of > pachineela rambabu <rams....@gmail.com> > *Sent:* Saturday, April 18, 2020 3:21 PM > *To:* A Mailing list for WIEN2k users > *Subject:* Re: [Wien] Spin densities in up and down cases > > Dear Tran, thank you very much for the reply. I want to find the spin > densities difference and integrate the difference up to difference less > than zero. > > thanks, > > On Sat, Apr 18, 2020, 18:47 Tran, Fabien <fabien.t...@tuwien.ac.at> wrote: > >> The files case.clmup and case.clmdn ​contain the up and down electron >> densities. >> >> But without knowing what you want to do, we can not help you more. >> >> >> ------------------------------ >> *From:* Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of >> pachineela rambabu <rams....@gmail.com> >> *Sent:* Saturday, April 18, 2020 3:02 PM >> *To:* A Mailing list for WIEN2k users >> *Subject:* [Wien] Spin densities in up and down cases >> >> Dear wien2k, >> I want to get spin up and down density files from >> wien2k. How to get them. >> >> Thanks, >> _______________________________________________ >> 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 >> > _______________________________________________ > 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 >
_______________________________________________ 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