[Pw_forum] how to calculate U parameter

[Matteo Cococcioni]

Dear Swati,

one possibility is to compute U from linear response as we proposed some
year ago in PRB 71 35105 (2005). You can also find a tutorial on this on
the webpage:
http://media.quantum-espresso.org/santa_barbara_2009_07/.

As for Se do you really need to use U on it? if so, you have to update the
routines set_hubbard_l.f90 and tabd.f90 in order to tell the code what
orbital shoudl be corrected by U and how many electrons it should put on
them at the beginning of calculation. These routines are contained inside
the flib and PW/src/ directories of the code which you then need to
recompile.

Best regards,

Matteo

On Thu, Jan 8, 2015 at 6:42 PM, Swati Khatta <swati.khatta at gmail.com> wrote:

> 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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