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Matter Modeling

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  • $\begingroup$ From the follow-on post by OP the structure is a layered material with sodium, most likely a battery cathode ;). These things are usually sufficiently covalent to have a lot of oxygen $p$ mixing with metal $d$ at all energies plotted here. See for example a review: iopscience.iop.org/article/10.1088/1361-648X/aacb05/meta $\endgroup$ Commented Apr 26, 2024 at 20:12
  • $\begingroup$ Exactly, you get my issues correctly. Can you share some example how to use your code? It's great and if I provide you VASP's POSCAR file, can you show me how to transform coordinates writing the code? $\endgroup$ Commented Apr 26, 2024 at 20:22
  • $\begingroup$ I'm sorry that repository was a spur-of-the-moment thing for me and I've not tried it out. But how it was supposed to work should be recorded in the Mathematica notebook. $\endgroup$ Commented Apr 26, 2024 at 20:32
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    $\begingroup$ Okay, in short, you need to construct a rotation matrix (3x3) that transforms to your desired frame, then use my code to generate the transformation matrix (for d-orbitals, a 5x5 matrix). At each energy, you have 5 PDOS data (note: order matters! for d-orbitals: d_xy d_yz d_z2 d_xz d_x2-y2), dot that with the obtained transformation matrix and you get a new set of 5 optimized PDOS data, voila. $\endgroup$ Commented Apr 26, 2024 at 20:41
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    $\begingroup$ Yeah, the example is now live at github.com/Chengcheng-Xiao/RotSph/tree/master/example/BTO. $\endgroup$ Commented Apr 29, 2024 at 19:41