[Wien] NMR Calculation for semimetal

[karima Physique]

Thank you very much

2017-05-30 8:33 GMT+02:00 Peter Blaha <pblaha at theochem.tuwien.ac.at>:

> 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
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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