Thank you for your attention, got it.
> > On Jul 12, 2019 at 22:37, <Peter Blaha > (mailto:pbl...@theochem.tuwien.ac.at)> wrote: > > > > There is no such information. > > What you can do is switching off selectively the SO contribution for > individual atoms. When you then compare your anisotropy energies, you > can find out the contributions from different atoms. > > PS: In most cases it is trivial due to the heavy atom ...., when you > have several heavier atoms, then such an analysis might make sense. > > On 7/5/19 7:48 AM, Tuvshin D wrote: > > Dear Users, after spin orbit calculation of MCA is finished, where can I > > get orbital contribution matrix to see which atoms of the system gives > > most of anisotropic energy. > > > > Best, T. > > > > > > > > > > _______________________________________________ > > 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 > > > > -- > > 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 WIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at/TC_Blaha > -------------------------------------------------------------------------- > _______________________________________________ > 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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