[Pw_forum] U for Fe

[Emine Kucukbenli]

Hi M. Pashangpour
Of course you can still use the linear response approach in this case.
Heather has a cute little tutorial on how to calculate U (for single  
site) take a look:
http://www.stanford.edu/~hkulik/www/Tutorials/Entries/2011/5/31_Calculating_the_Hubbard_U.html
ciao
emine kucukbenli

Quoting Mansoureh Pashangpour <mansourehp at gmail.com>:

> Dear pwscf users
> I would like study adsorption of Fe atom on a carbon cage within DFT+U
> method and I know linear response function method to evaluate the Hubbard U
> but in this case I have got just one Fe in the unit cell and the cell
> parameters are large enough to be sure about forming a cage. now I would
> like ask about the amount of U for this system. what is the best value for
> this Fe atom?
> With kind regards.
> M. Pashangpour
> science department of IAU, Tehran, Iran