Dear Mulwa,
For general DFT method in pwscf using PAW or USPP, we usually need apply Hubbard U parameters for Zn-3d. I have some experience of ZnO for which I set Hubbard U = 2~4 eV to describe the energy gap better. Hence I think you'd better add it.
Bests
Fang
Yue-Wen FANG, PhD candidate
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Winfred Mulwa> 2015-09-13 18:20:18 wrote:
RegardsDear all,I am running the optical properties of ZnS using QE. My queestion is, do i have to include the value of U in the input file?Mulwa Winfred.South Africa.
D Phil Student, Computational Material Science Group,
University of the Free State - QwaQwa,
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