On Mon, 28 Sep 2009, ??? wrote:
>
> 1) Can I calculate the NMR shift for metallic system using PWSCF?
>
> 2) If yes, is the Knight shift also included in the calculations?
>
> 3) If the Knight shift is not included, is it meaningful to calculate the NMR
> shift for the metallic systems?
>
Dear Choi,
the answer to 1..3 is: no, not yet. But it doesn't take too much to
implement. Are you volunteering? the implementation is explained in PRB
76, 165122.
Davide
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Davide Ceresoli <ceresoli at mit.edu>
DMSE 13-4084
Massachusetts Institute of Technology
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