Hummmm. I don't know and I will simply not try because LDA+U (for
instance) do it nicely.
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:
http://www.wien2k.at/reg_user/faq/open_core.html
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,
Saeid.
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