[Wien] :WARN P(J,JATOM) almost zero

[Peter Blaha]

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
-----------------------------------------