Most likely not a problem. All it has done was to shift the E-parameter for some Sr atoms and l-values a bit, such that the radial wf. is non-zero at RMT.
Am 18.12.2012 13:40, schrieb Elias Assmann: > Hi, > > I got a lot of warnings > > :WARN : P(J,JATOM) almost zero. Shifted Energy by -0.05 down to 0.3230 > > in a calculation. Can somebody tell me what it means? (And perhaps > even if I need to worry about it?) > > The warning is given for some, but not all, of the Sr atoms in my > structure. > > Elias Assmann > > PS: I will of course give details about the calculation on demand, but > right now I do not know what is relevant. > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- ----------------------------------------- Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -----------------------------------------