Thanks for your suggestion Prof. Blaha. It has helped me to understand. Santu
On 25 September 2013 13:48, Peter Blaha <pbl...@theochem.tuwien.ac.at>wrote: > The numbers are ok, but if all your eigenvalues have such small partial > charges for atom 3, you will never see anything. > > > I checked case.qtlup file at Fermi level (0.5Ry) and I find that there >> are near zero numbers corresponding to JATOM 3 d-levels .... >> >> 0.52203 3 0.00190 0.00004 0.00140 0.00090 0.00000 0.00000 0.00029 >> 0.00000 0.00021 0.00046 0.00000 0.00025 0.00000 0.00007 0.00000 0.00000 >> 0.00004 0.00000 0.00010 0.00000 >> > > The partial charge of this state for atom 3 is only 0.0019 ! > The p-charge is 0.0014 and it has 3 contributions (0.00090, 0.00029 and > 0.00021) > and of course also the d-charge is VERY small. > If all your charges of atom 3 are that small, it is rather clear that you > see "nothing". To plot such charges, you would maybe need a "radius-factor > of 100, but basically this state does NOT have any significant contribution > of atom 3. > > > > > >> But for without spin-orbit calculation I got non-zero values for JATOM 3 >> d-level at Fermi level.... >> > > Of course the p (and d) charges can be decomposed into relativistic > qu.numbers, but the output will be meaningless. > >> >> 0.52230 3 0.02796 0.00005 0.00388 0.00067 0.00099 0.00221 0.00737 >> 0.00007 0.00251 0.00113 0.00203 0.00162 0.00113 >> >> How can it be possible!!! >> >> Am I missing something. Can you give some suggestion? >> >> Thank you very much, >> >> Santu Baidya >> >> >> >> >> >> ______________________________**_________________ >> 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> >> >> > -- > > 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> > -- *"The happiest people do not always have the best of all,* * they simply appreciate what they find on their way!!!" SANTU *
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