When I used PBE0 to get projected density of states with Quantum ESPRESSO I found very intense picks. I also noticed that some of the contributing pdos orbitals are different from the ones found in pdos of PBE .
What can be the causes of those issues please?
The structure of my material is zinblende. So normally the structure is cubic. However when I open the primitive cell with xcrysden it dosen't look 100% cubic it's a little bit inclined. Also when I calculated the optical properties of my material with primitive unit cell the components of imagin...
@Camilla regarding your last question, you can see the cubic well-known zincblende structure by choosing conventional cell mode from the Display menu of the XCrySDen. Alternatively, you can press F3 and F4 keys respectively to toggle between primitive and conventional cells. I forgot to mention this in the answer. Now I added it as an edit.
@Camilla If that answers your question, kindly consider ticking it as your accepted answer. Otherwise, let me know if that doesn't answer your question (the same goes for your other questions). Many of your questions have answers. If those answers are beneficial, consider marking those as accepted answers. Or let the author know how their answers are not addressing your question/ ask for further clarification.
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