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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