[Wien] EECE with orbc
Xavier Rocquefelte
xavier.rocquefelte at univ-rennes1.fr
Tue Feb 16 08:02:46 CET 2021
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://iscr.univ-rennes1.fr/cti/people/permanent-staff/rocquefelte-xavier
------------------------
ICAMM2019 : VASP Workshop and International Materials Modelling Conf
June 26-July 3 2019, Rennes France
icamm2019.sciencesconf.org : Registration opening soon, see you there!
More information about the Wien
mailing list