[Pw_forum] U for Fe

[Mansoureh Pashangpour]

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
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