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I began with an imported a .cif file from materials project and have updated the structure to my specifications. I would like to change the global cartesian coordinate system so that I can project the bands and DOS onto d-orbitals of a particular orientation.

To this end, I have determined the required 3D rotation matrix to transform from the original coordinate system to the new one. I have applied the transformation to the a, b, and c vectors given in the POSCAR file that define the unit cell. Specifically, I manually replace the coordinates that define the a, b, and c vectors by their transformed coordinates in the POSCAR file.

To check that the transformation had the desired effect, I open the modified POSCAR file in VESTA. The structure appears unchanged, but I expected the x,y,z coordinates of each atom to have changed according to the transformation. Instead, I find them to be exactly the same. Furthermore, if I try to export data from this modified POSCAR file, VESTA outputs a POSCAR with the original a,b, and c coordinates. It is as though VESTA has overwritten or ignored my modifications.

What is going on here? Is there another approach to change coordinates?

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    $\begingroup$ Welcome to the site! I'm no expert with VESTA, but it may be that the program uses a "canonical structure" for a given space group and so any rotation would be ignored. You could check to see if there is some symmetry setting that is constraining it to stay in this initial orientation. $\endgroup$
    – Tyberius
    Feb 22, 2022 at 20:47
  • $\begingroup$ Have you figured this out now? Was the comment by Tyberius helpful? $\endgroup$ Sep 2, 2022 at 21:23
  • $\begingroup$ @NikeDattani I think I ended up specifying the desired rotation in the Wannier90 code when I specify the projection axes. $\endgroup$
    – aRockStr
    Sep 3, 2022 at 3:46
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    $\begingroup$ @aRockStr Does it mean that you can write a self-answer to this question? It might help future users, and it would also help us clear up our unanswered queue which is now more than 300 questions long! $\endgroup$ Sep 3, 2022 at 23:34
  • $\begingroup$ This post appears to be abandoned. It can be reopened if OP addresses questions/suggestions from the comments. $\endgroup$
    – Tyberius
    Nov 2, 2022 at 12:48

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