[Wien] open core

[Peter Blaha]

Messages like:  "it fails" do not tell us anything and you will not get any hint.

Am 12.10.2013 00:50, schrieb Saeid Jalali:
> 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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-- 
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Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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