I only know the reason given in Constraint_U.pdf:
"The original Anisimov and Gunnarsson[2] force everything but the
impurity d states to be non-spinpolarized. This is not really necessary and
would make our calculations more complicated. We therefore run the
calculation spinpolarized, but start with only
the impurity in a spinpolarized states. This also improves convergence."
It also may be because case.inst contains just the initial spin
configuration, such that it is not the final spin configuration that
comes out of the scf:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg03243.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06739.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05054.html
On 3/3/2018 6:00 AM, karima Physique wrote:
Thank you very much Prof. Gavin Abo
I have another question about this query
case.inst file also contains the occupations with their spins, if we
remove electrons from the valence layer, their occupations remain
unchanged in case.inst file.
I ask you to explain to me why we do not modify the file case.inst?
Thank you in advance
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