[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


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Univ Rennes - CNRS - UMR6226, France
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