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Thank you Mr. Ceresoli for your fast reply.
I'm so sorry for not being able to calculate the NMR shift for metallic
system using PWSCF.
But, I found your paper (Int. J. Quant. Chem. 2009, 109, 3336.),
where you calculated the NMR shift for the metallic system like graphene or
graphite,
and you didn't include the Knight shift.
1) so, I thought that it is possible to calculate the NMR shift for
metallic systems using PWSCF,
though it is not considering the Knight
shift. Am I right?
(cf. in the case of the Castep code where the same theory
(GIPAW) is implemented,
I could not perform such calculations for the system with
fractional occupation number
,that is to say, metallic systems.)
2) If I'm right, is it meaningful to calculate the NMR shift for metallic
system without the Knight shift?
I'm asking this question cause, as far as I know,
the Knight shift is much larger than chemical shift.
3) lastly, Is it possible to calculate the NMR shift for the paramagnetic
system using PWSCF?
(maybe, spin-polarized calculations for the NMR shift.)
Sorry for too many questions.
And thank you very much, Mr. Ceresoli.
Best regards,
Choi.
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