[Pw_forum] how to calculate U parameter

[Swati Khatta]

Dear all,

I would like to do calculations with  DFT+U of ZnSe material using Quantum
esspresso. As per I know there is different U for each distinct type of
hubbard atom.And typical value of U is rarely larger than 7-8 eV and in
most case it lies between 0<U<5. but how do we know that which value of U
satisfied for Zn  atom .Is there we do any type of convergence  to
calculate U parameter.
And in case we include U parameter for Se the error has ocurred '
pseduopotential is not inserted yet'. So is it sufficient to not include U
parameter for Se to do DFT+U calculations for ZnSe.

Regards
swati khatta
panjab University
chandigarh
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