[Wien] mbj on Diamond

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[Wien] MAE of Co hcp

No, you are NOT using P1 symmetry (but you have 24 symops.) As I said, you have to find a common symmetry for all your cases. Your struct file definitely does not do this. If you are unable to manage this by yourself, eventually you may have to use a trick like adding a 3rd atom at some

[Wien] optical properties calculations?

Dear Peter, Thank you very much for the clarification. I have some comments below and your further inputs are greatly appreciated. On Oct 14, 2010, at 11:44 PM, Peter Blaha wrote: In the UG, page 147, I notice the following for the optical properties calculations In cases of

[Wien] Wien2k: Rhombohedral lattice

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