[Wien] EECE with orbc

[Xavier Rocquefelte]

Thank you for your fast reply.

Indeed, I wanted to do the same, i.e. DFT+U and then EECE.

I agree that getting "the right spin & parity/eigenvectors for 4f is a 
pain" ;)

Best Regards

Xavier

Le 16/02/2021 à 08:20, Laurence Marks a écrit :
> 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 <http://www.numis.northwestern.edu>
>
> On Tue, Feb 16, 2021, 01:03 Xavier Rocquefelte 
> <xavier.rocquefelte at univ-rennes1.fr 
> <mailto: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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