[Wien] High-spin, Low-spin calculations.

[Gavin Abo]

DFT+U and modifying the density matrix (case.dmatup/dn) by changing the 
occupations [1-5].

In the thread of posts and article of the two links you posted, it looks 
like they are using that.  So, good to see that you searched and found 
the answer to your own question.


[1] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14253.html
[2] 
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2015-December/024014.html
[3] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12670.html
[4] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07595.html
[5] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02116.html


On 9/23/2018 10:08 PM, Dinesh Yadav wrote:
> Dear Gavin Abo,
>
> Thank you for your kind reply.
>
> My problem is similar to this mailing list  and paper respectively,
>
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14234.html
>
> http://sci-hub.tw/https://journals.aps.org/prb/abstract/10.1103/PhysRevB.81.115127
>
> On Sun, Sep 23, 2018 at 11:52 PM Dinesh Yadav <yadavdk072 at gmail.com 
> <mailto:yadavdk072 at gmail.com>> wrote:
>
>     Dear wien2k users,
>          How to calculate for High-spin, intermediate spin and
>     low-spin configuration.
>     Thanks in advance !!
>
>     Dinesh Yadav
>     Tribhuvan University
>     Kathmandu, Nepal
>
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