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

[Kurt Lejaeghere]

> I modify my case.in1 as per your suggestions to
> WFFIL        (WFPRI, SUPWF)
>   8.50       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
>  0.20    5  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
>  0    0.20      0.000 CONT 1
>  0   -6.50      0.001 STOP 1
>  1    0.20      0.000 CONT 1
>  1   -3.97      0.001 STOP 1
>  2    0.20      0.005 CONT 1
>  2    1.00299  0.000 CONT 1
> K-VECTORS FROM UNIT: 4  -11.0       2.5    13
>
> Now I have a few queries
> 1. You have given linearization energies for L=1 and L=2 as 0.40 and 0.35?
> The default case.in1 shows the same energy? Could you please tell me why you
> have changed it? That too to two different values

The linearization energies were chosen as the average between the up  
and down spin cases in :EPH001 and :EPL001. They are not the default  
values from case.in1. It is possible that in your case they have to be  
changed a bit, since you work with another space group, although I  
suspect that the values shouldn't differ much. The reason for changing  
the values is that I wanted to tune the linearization energies as much  
as possible to the 'real' energies, in order to be sure to lose the  
warning.

> 2. The example of Fe in Stefaan's guide does mention something similar like
> this? How do we translate this to f-elements? Can we consider two L=3 just
> like two L=2 orbitals in our case?

This is indeed the same as in Stefaan's guide. I am not sure whether  
the addition of f-elements will constitute anything new for a geometry  
optimization, since Fe is only filled up to d-orbitals. The results of  
the case up to L=2 should be more than good enough.

Make sure that you change your number of exceptions from 5 to 6 if you  
add an LO and that all white spaces are OK.

Kind regards

Kurt