[Wien] [Wien2k Users] QTL Warning for Fe_cubic_Space Group 225

[Kurt Lejaeghere]

> I am just not able to remove the ******WARNING******** message from the
> energy value during analysis of SCF file.
>
> I have tried to change the rkmax, used in1ef switch, changed the energy
> parameters but nothing worked.
>
> Can anybody tell me as to how we can remove it?

I have encountered the same problem in my calculations for bcc Fe. If  
you add an extra LO function for L = 2 (some 0.7 or 0.8 Ry above the  
last value), this should work. I have pasted my .in1-file below. For  
the last line you should take the same as you had before, since it  
depends on the properties you used for the calculations.

WFFIL        (WFPRI, SUPWF)
   8.50       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
  .38919   6  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
  0   .25        0.000 CONT 1
  0   -5.78      0.001 STOP 1
  1   .40        0.000 CONT 1
  1   -3.29      0.001 STOP 1
  2   .35        0.000 CONT 1
  2   1.00299    0.000 CONT 1
... (add your own last line) ...

If this doesn't work, try adjusting the linearization energies a bit.

Be careful while doing the volume optimization. If you don't use  
-in1ef, it is possible that the change in the Fermi level will become  
too large, and that your linearization energies won't be very good  
anymore. In that situation, you might consider just leaving the  
*WARNING* be, since the QTL-B value is not that large. The results  
will be nearly the same as the case without *WARNING*.

With kind regards

Kurt Lejaeghere