[QE-users] projection of DOS and related quantities over specific axes

[Fabrizio Cossu]

 Dear users and developers,I have a question which involves both QE and its interface with Wannier90. If one calculates the orbitally-projected DOS for a given cell with vectors a1, a2, a3, the projwfc.x routine projects along the axes x, y, z. However, I am not sure whether a different set of axes (x', y', z') can be assigned.For example, I want to compute the projected DOS along some octahedral axes for a supercell which has its octahedral axes not aligned with the cell vectors  a1, a2, a3; therefore, I'd like to instruct the code to give me the projections (px, py, pz, dxy, dz2, etc) along the local reference frame of the octahedron.Moreover, I would like to carry on this projection directions on the Wannier code, in order to compute the hopping between atomic local orbitals (and not along globally projected orbitals). In particular, I know by experience that Wannier90 complains when the first vector is not given as (1, 0, 0), or perhaps that is due to the use of ibrav ≠ 0, while I can use the env of CELL_PARAMETERS instead? I would greatly appreciate your answers. I know that the topic may be not so familiar, so if the question is unclear, please let me know. Kind regards, Fabrizio Cossudepartment of physics,Kangwon National University (Chuncheon branch),Chuncheon, Gangwon-doRepublic of Korea
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