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 <[email protected]> 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 > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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