[Wien] FW: [Wien2k Users] ENE Warning

[Stefaan Cottenier]

> The following message appears even when I have taken 816 k-points 
> However the same value of the total energy comes that is -56165.959
> 
> QTL-B VALUE .EQ.    2.21775   in Band of energy    1.39668   ATOM=    1   L=
> 3
> Most likely no ghostbands, but adjust Energy-parameters or use -in1ef /
> -in1new

Such small qtl-b values are usually innocent.

Do you have f-states in case.in1? (a '3' in the second column) If so, 
you can probably avoid this warning by putting its energy parameter to 
1.4 (which is a fairly high energy, by the way -- are you studying a 
crystal under high pressure?)

> I also would like to know if I change the separation energy which is -6.0 Ry
> to -10 Ry then does it mean that it includes f- orbitals as well. 
> In the case.scf file, the f-orbitals show around 25 Ry. 

25 or -25? Look in case.outputst to see the energies of all orbitals in 
the free atom. The -6/-10 you quote refers to the orbital energies you 
see there.

Stefaan