[Wien] two questions about NMR calculations

[Robert Laskowski]

Hi,
energy is in Ry. Did you included core contribution to the total shielding?
It is excluded when emin is specified.

regards

Robert


On 28 October 2013 AM 8:25:37 Bing Zhou wrote:
> Dear all,
>
> I try to decompose the magnetic shielding contributions into different
> energy windows using DOS, here I have two questions in running
> "x_nmr_lapw":
>
> Question 1 is about the additivity of the NMR shielding contributions from
> different energy windows: I assume the summation for the shielding
> contributions from each energy windows should be equal to the total
> chemical shielding calculated. However, it seems not that case, i.e., the
> summation did not add up to the total shielding calculated, am I right or
> did I miss something?
>
> Questions 2 is simply about the energy unit used for energy window of DOS:
> there are two energy units (eV and Ry) for DOS map, however, what is the
> default energy unit in running "x_nmr_lapw -emin xx -emax yy"? "xx" and
> "yy" are in the unit of Ry?
>
> Thank you in advance!
>
> Bing
>
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Dr. Robert Laskowski

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Institute of High Performance Computing, A*STAR
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