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 V?h?kangas 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 V?h?kangas (PhD cand.)
> University of oulu, Finland
>
