[Wien] Constrained DFT

[karima Physique]

 Thank you very much for all these answers

2018-03-03 16:37 GMT+01:00 Gavin Abo <gsabo at crimson.ua.edu>:

> 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
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/
> wien at zeus.theochem.tuwien.ac.at/index.html
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20180303/d6b67626/attachment.html>