[Wien] NMR isotropic shielding

[Peter Blaha]

There are hints in the UG about it and also:

x_nmr -h    gives you help.

There are   -emin xxx   -emax yyy  parameters which allow you to 
decompose the total shift into contributions from different E-regions.

On 09/05/2016 09:01 AM, rahnama at hsu.ac.ir wrote:
> Dear Wien2k users,
>
> I want to perform new calculations for NMR. First, I have tried to
> calculate NMR for LiF, NaF, KF, RbF and CsF compounds (Phys. Rev. b 85,
> 245117(2012 <callto:85,%20245117(2012>)).
>
> Please let me know, how to calculate isotropic shielding for F-s band,
> metal-p band and F-p band?
>
> (These values are calculated at Table 1 in *Phys. Rev. b **85,
> 245117(2012 <callto:85,%20245117(2012>**)* )
>
> Thank you for your attentions,
>
> Rahnama
>
>
>
>
>
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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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