[Wien] EFG

[Stefaan Cottenier]

>i am calculating the system NiMnSb, which should show EFG-values. It does
not,

Most likely all your sites have cubic symmetry. Look in case.outputs to find
the point groups. If they are cubic, then no EFG can be there. If you know
from experiment that there must be an EFG, then your case.struct must be
different from the experimental structure.

>and afterward started scf again with the EFG switch intead of TOT.
>But the label EFG still didnt appear in scf-file.

The EFG switch cannot be used within an scf-cycle. It is used for analysis
only, once convergence has been reached.

Stefaan