[Wien] QTL-B error

[Peter Blaha]

The default initialization of this case (with only 1 k-point an non-
spinpolarized) does NOT give QTL-B errors).

Eigenvalues at -2.99 Ry are from Mn-p, not Mn-d

And in addition, your sphere radii are far from optimal:

 1  25.0  1.95   1.95
 2  31.0  1.84   1.84
 3   7.0  1.73   1.73

and not 2.2 and 1.4, which are too much different.

Update to the most recent WIEN2k version and follow the recommendations.

> I get the QTL-B error in the first iteration. From the help* files I
> identified the error as coming from the Mn d levels being found at -2.99 Ry. I
> don't know what I should do as the Mn d levels are close to the fermi level in
> the *.in1
> file. 
> 
> I attach the inst file and the struct file. Could someone help me out?


                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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