As the continuation of this discussion d orbitals PDOS analysis, I am curious about crystal field effects on a given atom by analysing $m_l$ projected DOS, the individual d-orbitals are given with respect to the Cartesian coordinates (not the lattice constants). So if you have, say an octahedrally coordinated transition metal, we may need to rotate the cell such that the octahedron is oriented along the Cartesian axes. Example, the structure looks like, enter image description here so the $d$ orbitals are not aligned with the Cartesian axis. Therefore, we need to construct a 3x3 rotational matrix that transforms to my desired frame. As I perform DFT calcuation in VASP in POSCAR format, so I am looking for a code or any package to generate the transformation matrix (for d orbitals, a 5x5 matrix) from POSCAR or any format of structural information file. Thank you in advance.



You must log in to answer this question.