Tools to transform primitive cell orientation

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  • Thread starter bsmile
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  • #1
bsmile
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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,
 

Answers and Replies

  • #2
DrDu
Science Advisor
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Yes, it is called linear algebra :-)
 
  • #3
bsmile
47
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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.

Yes, it is called linear algebra :-)
 
  • #4
DrDu
Science Advisor
6,256
906
Maybe VESTA can do this.
 
  • #5
bsmile
47
2
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!
 

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