[Pw_forum] core-relax in hyperfine calculation (GIPAW)

[Davide Ceresoli]

Dear Jarkko,
     I changed the radial integration bound in 5.0.1. As a consequence
results are slightly different from 4.3.2. The reason is that in 4.3.1 I
got extremely bad HFCC for elements on the right columns in the periodic
table (like oxygen). However the core-relaxation is still not accurate
for such elements, and I'm investigating other relaxation schemes.

Regarding metallic systems, yes for EFG/hyperfine, not yet for NMR/EPR.

Best wishes,
     Davide



On 01/02/2013 02:35 PM, Jarkko Vähäkangas wrote:
> Hi,
>
> I'm starting to use QE 5.0.2 and corresponding GIPAW. I hThe compilation went smoothly but  I'm getting different core-relax contribution compared to GIPAW 4.3.1 in H2O+ example.
>
> So, could tell me that which is correct one? Additionally, is it possible for current GIPAW to calculate NMR/EPR properties to "metallic-like" systems using smearing?
>
> Thanks and Regards
> Jarkko Vähäkangas (PhD cand.)
> University of oulu, Finland
>