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.rocquefe...@univ-rennes1.fr
<mailto:xavier.rocquefe...@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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