Regarding 1 and 2, the description of the numbers in the format of the
case.dmatup/dn files should be given in the previous link I sent. In
other words,
[5]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02116.html
Regarding 3, in Table I of your previous link
Dear Gavin Abo,
Most of the thing I have understood except few thing, can you please
suggest me,
1) How can I write an occupation in the case.dmatup/dn files that gives
the occupation I want ?
2) What is the meaning of these numbers in different columns ?
3) Where I need to edit for high spin
Dear Gavin Abo,
Thank you for your reply.
Previous posts are very helpful.
Best Regards,
Dinesh Yadav
On Mon, Sep 24, 2018 at 9:53 AM Dinesh Yadav wrote:
> Dear Gavin Abo,
>
> Thank you for your kind reply.
>
> My problem is similar to this mailing list and paper respectively,
>
>
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]
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
I guess you are asking how to set the "Relativistic quantum numbers"
with case.inst.
See section 6.4.3 (with Table 6.6) starting on page 107 in the WIEN2k
18.2 usersguide [
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf ].
The initial configuration can be set in
6 matches
Mail list logo
