[Wien] open core

[Saeid Jalali]

Thank you Xavier for your suggestion. I agree with you, but I would like to do a test by the old pen core method.


From: Rocquefelte <xavier.rocquefelte at cnrs-imn.fr>
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at> 
Sent: Saturday, October 12, 2013 11:32 AM
Subject: Re: [Wien] open core
 


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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