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
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
switch, otherwise use it (and select TEMP 0.00x; x=2-6)
On 05/29/2
Dear Wien2k users;
I want to run an NMR calculation for a semimetal compound so is I using
x_nmr only or x_nmr -metal?
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