[Wien] open core treatment

Stefaan Cottenier stefaan.cottenier at fys.kuleuven.be
Mon Mar 3 16:30:55 CET 2008


> No, I did not change de to 0, i.e. now I did it and rerun calculation.
>   
You might anyway consider LDA+U instead of this open core treatment. It 
should change your f-states in a less dramatic and usually more correct 
way than the open core method does. And it does not require more 
calculation time.

Stefaan


Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm



More information about the Wien mailing list