If this is O-K edge, then one can keep NE in in2 file constant and
neutralize in mixer (inm).
I think this option is mentioned somewhere for cases when the first
unoccupied states have a very wrong character as supposed from the
dipole selection rule.
Am 16.02.2017 um 00:38 schrieb Laurence Marks:
Thanks. The postdoc is running cases (NiO supercell) which are not
completed yet; there are differences but I will wait.What concerns me a
little is that no matter what type of core hole one uses, the extra
electron added in case.in2 will go into the minority d unless fsm is used.
On Wed, Feb 15, 2017 at 3:56 PM, Peter Blaha
<[email protected] <mailto:[email protected]>> wrote:
I do not have real experience with this and I don't think there are
"global" rules, but one has to consider the specific case.
I guess in most cases it does not matter which spin you select for the
core hole. The important thing is the coulomb potential, which is
modified due to a missing electron. The exchange effect should be small.
I could imagine (without real experience) that this could be important
for more localized cases like in 3d or in particular 4f elements,
because the 4f valence electrons are spatially in a similar region as a
higher core electron and thus direct exchange effects can happen.
In any case, typically XAS of localized 3d or 4f electron systems is not
well described by the simple core-hole approach, since multiplet effects
dominate the L2,3 or M4,5 spectra.
PS: Did you really see a spin change depending on a up/dn or
"non-magnetic" hole ?
Am 15.02.2017 um 17:41 schrieb Laurence Marks:
> Also...there might be a deeper problem since if one uses an "up" core
> hole, unless FSM is used the final state can have a spin change.
>
> On Tue, Feb 14, 2017 at 4:24 PM, Laurence Marks
> <[email protected] <mailto:[email protected]>
<mailto:[email protected] <mailto:[email protected]>>>
wrote:
>
> I think there is a slightly ambiguity for spin-polarized cases in
> the UG. I don't see mention that one has to carefully setup
> case.incup/case.incdn for the core hole (or fractional hole). From
> what I can see it does not seem like this is an issue in the later
> calculations, but I think it is easy for someone to inadvertantly
> calculate a spin-unresolved for for a spin case.
>
> N.B., for my own sanity, it would be nice if someone could confirm
> that xtelnes/xspec don't really care about the occupancies in
> case.inc, just an adequate list of states.
>
> --
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what
> nobody else has thought", Albert Szent-Gyorgi
> www.numis.northwestern.edu <http://www.numis.northwestern.edu>
> <http://www.numis.northwestern.edu
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> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what
> nobody else has thought", Albert Szent-Gyorgi
> www.numis.northwestern.edu <http://www.numis.northwestern.edu>
> <http://www.numis.northwestern.edu
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Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what
nobody else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu
<http://www.numis.northwestern.edu> ; Corrosion in 4D:
MURI4D.numis.northwestern.edu <http://MURI4D.numis.northwestern.edu>
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