[Wien] NMR Calculation for semimetal

[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 
switch, otherwise use it (and select TEMP 0.00x; x=2-6)

On 05/29/2017 07:09 PM, karima Physique wrote:
> 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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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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