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A Tools to transform primitive cell orientation

  1. Nov 13, 2016 #1
    In case the orientation of a primitive cell is not what I want, is there tools to do a user-supplied 3D rotation to bring the primitive cell to the preferential orientation and output the new coordinates? Thanks,
     
  2. jcsd
  3. Nov 14, 2016 #2

    DrDu

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    Yes, it is called linear algebra :-)
     
  4. Nov 14, 2016 #3
    Dude, thanks for your response anyway. Everybody learned linear algebra and I know it pretty well. For these well-developed topics and industry-like ab initio calculation, there should be ready tools existing to free individuals from detailed manipulation of matrices and close attention to avoid errors.

     
  5. Nov 14, 2016 #4

    DrDu

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    Maybe VESTA can do this.
     
  6. Nov 14, 2016 #5
    I tried VESTA, and dragged the primitive cell to different orientations, and then output the structure to files, but found no change in the atomic positions. Maybe I did something wrong, if anybody knows how to do so with VESTA and let me know where I did anything wrong, I would be really appreciated!
     
  7. Nov 16, 2016 #6
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