[Wien] open core

[Rocquefelte]

I continue my reply (sorry for that).
Look at the userguide and the note of Pawel Novak about LDA+U calculations.
It is really easy to use such an approach and it gives better results 
than open core

Regards


Xavier

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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