Thank you very much
2017-05-30 8:33 GMT+02:00 Peter Blaha :
> It does not depend on what the material is according to literature, but on
> what it is in your calculations.
>
> After an scf cycle with a good k-mesh check :GAP
> If there is a gap (bigger than just 5 mRy), you don't need the -metal
Deal all,
I remember the below sentence from a paper which unfortunately I can not
find it again; It was about a solid constructed by a transition metal(3d)
and an element from the p block (probably Ga, Al or B).
"Any gain in the d-p bond energy is accompanied by a loss in absolute value
of excha
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