===================================================================== Dear Wien2k user,
In the ELNES calculation of B-K edge for Ni3B by TELNES3, warnings followed by "bad integral" phrases like below show up in the "case.outputelnes" in radial integration, while the other edge's ELNES calculation can be smoothly calculated. I would be appreciated if anybody let me know where such warnings are usually originated from and how I can get rid of them.
:WARN : bad integral E= La= l= i= 0Typ= I= 0.30E-01err = 0.30E-03 or 1% q= 0.36E+00 :WARN : bad integral E= La= l= i= 0Typ= I= 0.18E-02err = 0.35E-04 or 2% q= 0.36E+00 :WARN : bad integral E= La= l= i= 0Typ= I= -0.76E-02err = 0.14E-03 or 2% q= 0.36E+00
Sincerely yours, Salman Zarrini E-mail: salman.zarr...@tu-darmstadt.de ===================================================================== _______________________________________________ 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
