[Wien] open core
xavier.rocquefelte at cnrs-imn.fr
Sat Oct 12 10:00:48 CEST 2013
Hummmm. I don't know and I will simply not try because LDA+U (for
instance) do it nicely.
Look at the
Le 10/12/2013 12:50 AM, Saeid Jalali a écrit :
> It is true that "open core" is an old method, and we can now use other
> more advanced methods like LDA+U, EECE, and DMFT+U.
> But, just as a test, I tried to repeat the example given in the
> following link within the latest version of the code:
> But, it fails after some iterations. It appears that the new advanced
> changes made in the code do not allow to perform such an old calculation.
> Would someone check whether the above Yb example can be ran by the
> WIEN2k_13.1 or some modifications in the above link are needed?
> Can we add in1new or in1ef flags to the open core calculation? Does
> linearization make sense with "open core" treatments?
> Best regards,
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
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