[Wien] EECE with orbc

[Laurence Marks]

Unfortunately there is no way to do this currently with -eece. The
.forceXxx force the unmixed dmat/vorb to be used in the next cycle which is
sometimes useful.

It might work to do:
a) Run with U to get the state you want
b) save_lapw (or rm *bro*)
c) With the relevant case.ineece, do runeece_lapw (-p)
d) Now do runsp_lapw -eece ...
N.B, add -so if relevant.

Getting the right spin & parity/eigenvectors for 4f is a pain. There are
ways to manipulate the spins; doing this for the parity/eigenvectors is
harder.😰

_____
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Tue, Feb 16, 2021, 01:03 Xavier Rocquefelte <
xavier.rocquefelte at univ-rennes1.fr> wrote:

> Dear Colleagues,
>
> We are doing EECE calculations and we want to constrain the electronic
> configuration of Eu.
>
> It is possible to do it using DFT+U and -orbc option.
>
> Do you know if we can do similar calculations using EECE? We look at
> runsp and we found the use of .forcedmat and .forceorb.
>
> Could it be used for this purpose?
>
> The other option will be to adapt runsp for such EECE constrained
> calculations.
>
> Best Regards
>
> Xavier
>
>
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