[Wien] QTL-B VALUE

[Marc Willinger]

Dear Wien users!

I do calculations on VPO systems and run into the following problem:
the scf converges nicely (without any indications for ghost-bands)
- but when i increase emax in .in1 for the
calculation of ELNES spectra from 1.5 to 2.0 or 2.5 eV,
lapw2 -qtl produces an error.
in the .help file for the P-atom I can see that some numbers are replaced by
********
and in .scf2 the warning

QTL-B VALUE .EQ. **********   !!!!!!

is printed.

The RMT radii are not too different (V: 1.55, P: 1.45 and O: 1.35),
Gmax=14, rkm=7 - 8, and the energy to separation in lstart was -10Ry
(otherwise charge is leaking out)
i calculated with the option -in1new.

Is there any obvious thing I do wrong, or
does anyone have a suggestion about what I can do?

another thing: the columns in the .help03X files: the first is the sum (ul,
dul/de), the second is ul,
the third corresponds to the energy derivative
but what is displayed by the other three?

I am very grateful for any suggestions and help

Marc.

---
Dipl.-Ing. Marc Willinger
Fritz-Haber-Institut der MPG
Department of Inorganic Chemistry
Faradayweg 4-6, 14195 Berlin, Germany
Tel.: +49-(0)30 8413 4490