Dear colleagues,
I still can dig out the program, though we did not use it for years. It
worked fine for Fe, but not for Gd and it failed for lighter nuclei.
I am rather busy this week, but I'll respond at the end of month.
Pavel Novak
On Tue, 21 Jan 2014, Laurence Marks wrote:
> A relevant
A relevant paper may be http://yclept.ucdavis.edu/Publ/Bhf_SIC.pdf
Novak et al, PHYSICAL REVIEW B 67, 140403R, 2003.
N.B., if anyone has the code please send it to me -- I will keep a
copy (I thought I had it). Maybe it should be part of the unsupported
software.
On Tue, Jan 21, 2014 at 7:05 AM,
I don't have this SIC code, which gave better hyperfine fields for Fe
(but failed miserable for another test, so it might have been accidentally).
Anyway, yes, try also LDA, as GGAs may behave strange at the nucleus.
On 01/21/2014 01:56 PM, Laurence Marks wrote:
Interesting.
Maybe relevant, m
2 more simple tests:
a) Put NREL instead of RELA into case.struct. This will make
non-relativistic calculations and the corresponding wf. will not diverge
at the nucleus. My (naive) thinking is that for Be you do not need
relativistic effects.
b) If you want to explore the effect of avera
Interesting.
Maybe relevant, maybe not. I seem to remember that conventional functionals
do not always do a great job near the nucleus, so there can be errors in
the high angle x-ray scattering factors. Some time ago there was an
experimental lcore which did a better job; unfortunately I cannot fi
I tried different values of R0 (R0=0.0001 BU, 0.1 BU, 0.4 BU) for
calculating the electron density at the nucleus. Of course, the electron
density changes for different values of R0 and so the predicted electron
capture rate also changes. However I am not trying to compare the calculated
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