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.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 > > > -- > ------------------------ > Institut des Sciences Chimiques de Rennes (ISCR) > Univ Rennes - CNRS - UMR6226, France > > https://urldefense.com/v3/__https://iscr.univ-rennes1.fr/cti/people/permanent-staff/rocquefelte-xavier__;!!Dq0X2DkFhyF93HkjWTBQKhk!G38zbfeI5iZ4j5VIfpEJyYWf7Iy3rWWEhMY_WiQRGGwoA7vLl3MMXx5DuVfaiO6WvFregg$ > ------------------------ > ICAMM2019 : VASP Workshop and International Materials Modelling Conf > June 26-July 3 2019, Rennes France > icamm2019.sciencesconf.org : Registration opening soon, see you there! > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > > https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!G38zbfeI5iZ4j5VIfpEJyYWf7Iy3rWWEhMY_WiQRGGwoA7vLl3MMXx5DuVfaiO7gDU64yw$ > SEARCH the MAILING-LIST at: > https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!G38zbfeI5iZ4j5VIfpEJyYWf7Iy3rWWEhMY_WiQRGGwoA7vLl3MMXx5DuVfaiO4hTspOgw$ >
_______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
