[Wien] how to control occupancy matrix

[Gavin Abo]

You probably have to look at the "Occupation Matrix Calculation Steps" 
and "DFT+SO+U Calculation Steps", then come up with a combined set of steps.


Occupation Matrix Calculation Steps


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18895.html

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07595.html

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18901.html

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12670.html

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18051.html

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12771.html


DFT+SO+U Calculation Steps


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13383.html

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05130.html

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17289.html


dmat[up/dn] format


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18914.html

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02116.html

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12752.html

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14253.html


On 8/13/2019 9:34 AM, Ranasinghe, Jayangani wrote:
> Dear experts
>
> What is the procedure to control the occupation matrix when SOC included?
>
>
> Thank you
>
> Prasad
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