Dear WIEN2k experts I want to use the mbjlda approximation to obtain the band structure of a semiconductor compound, but I don’t know how I can choose the lattice constant. when I studied some articles about this compound, I found that the experimental lattice constant is chosen when the mbjlda approximation is used, Is it a force ( using the experimental lattice constant during the mbjlda approximation) or I can obtain the optimized lattice constant and then calculate the band structure using this lattice constant?
Best Regards sahra sahraii
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