[Pw_forum] Hyperfine calculations - Extrapolation of spin density

[Davide Ceresoli]

Dear Roberta,
     you can get easily the valence spin_density(r). Inside the PAW spheres
it is calculated only at ion position. However, in GIPAW/src/core_relax.f90
I've left few 'debug' writes. At line 287 I write the reconstructed
densities near the ion in file fort.70..71.. etc.

The core spin density is computed further down and in line 361, I think I
was outputting the contributions to the core spin polarization. As you can
see, at line 367 I only consider the r->0 value.

Best,
     Davide



On 08/11/2014 04:05 PM, roberta pigliapochi wrote:
> Dear all,
> I've been running some NMR calculations via the GIPAW module and I would like to
> ask a question concerning the hyperfine tensor: would it be possible to have the
> difference density of spin-up and spin-down electrons at position r explicitly
> output? I believe the hyperfine coupling constant A is calculated from it - n_s
> (r) - as in Bl/ö/chl, Phys. Rev. B, 2000.
> Thank you all for the attention,
> best regards.
> Roberta
>
> Pigliapochi, Roberta
> PhD Candidate | Grey Research Group
> University of Cambridge
>

-- 
+--------------------------------------------------------------+
   Davide Ceresoli
   CNR Institute of Molecular Science and Technology (CNR-ISTM)
   c/o University of Milan, via Golgi 19, 20133 Milan, Italy
   Email: davide.ceresoli at istm.cnr.it
   Phone: +39-02-50314276, +39-347-1001570 (mobile)
   Skype: dceresoli
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