Friday, 3 May 2019

How to remove the atoms outside of the supercell or unitcell in VESTA?

During structure file generation for VASP calculation (POSCAR), you may see additional atoms outside of the unitcell or the supercell created. While this does not affect your calculation, for display, you would need atoms just inside the unit cell or supercell. This can be done by following way.

Open the file in VESTA
Go to Edit ---> Bonds
Select "Do not search atoms beyond the boundary"

This will solve your problem. 

1 comment:

  1. Hello, I did the same thing. I have 24 atoms, when I opened the input file it is showing 54 atoms, then I used "Do not search atoms beyond the boundary",, after this still it is showing 34 atoms. How can I solve this problem

    ReplyDelete

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