Thank you very much for replying to my previous question. After changing k_points data, I solved this problem "Exiting.. kmesh_get_automatic". I examine the Ti2CO2 hexagonal structure. I set it as follows, but I am not sure begin projections Ti: ℓ =2,mr=2,3,5 C:p O:p end projections Here, does "C:p" show the last orbits (2px,2py,2pz) of C atom? When I look at some examples for titanium atom, it is shown for the t2g (dxz,dyz,dxy) orbitals of the titanium. How to decide these values?
Best regards. -- Zafer Kandemir Postdoctoral Researcher - Theoretical Physicist Mechanical Engineering Department Eskisehir Technical University 26555 Tepebasi-ESKISEHIR/TURKEY ----------------------------------------
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