[Wien] WARN : bad integral in ELNES

[Peter Blaha]

My guess is that this is a check if your radial integrals for the dipole 
matrix elements are converged. These integrals involve a product of 
<psi_core | r | psi_cond> and usually psi_core goes to zero before R=RMT 
is reached.

I suppose you have pretty small B spheres and the B-1s function is 
fairly delocalized, which may lead to some errors in the matrix elements.

If you can, make the B-spheres bigger. If you cannot, maybe make them a 
bit smaller, so that you can extrapolate to a bigger sphere.

PS: I thought, TELNES3 has an expansion of the plane coefficients so 
that the integral can be extended beyond RMT, but I'm not sure. Check 
the description, maybe you need to set an input-parameter.

On 01/16/2014 04:25 PM, Salman Zarrini wrote:
> =====================================================================
> 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.zarrini at tu-darmstadt.de
> =====================================================================
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: 
http://info.tuwien.ac.at/theochem/
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