[Wien] open core

Saeid Jalali s_jalali_a at yahoo.com
Sat Oct 12 00:50:06 CEST 2013


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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