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,
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 elec
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
wrote:
> I think there is a slightly ambiguity for spin-polarized cases in the UG.
> I don't see mention that one
Dear Khadija,
Did you try the FAQs, namely the link below?
http://susi.theochem.tuwien.ac.at/reg_user/faq/qtlb.html
HTH
Tomas
-- Původní zpráva --
Od: khadija korichi
Komu: wien@zeus.theochem.tuwien.ac.at ,
wien-requ...@zeus.theochem.tuwien.ac.at
Datum: 11. 2. 2017
Note that some segmentation faults (SIGSEGV error) are not from the compiler
but from the pthread library (not compiler but linux specific)
usually this should not appear in dymamic linking
it appears also that dynamically (!!) linking leads to problems if the
libpthread on the computer where you
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