Hi all,

I am trying to perform some ab inito DFT calculations using cp2k code.

I have a unit cell of 120 atoms and would like to know how to refine or reduce the number of atoms in the unit cell without losing symmetry. I tried using Niggli reduced cell in VESTA but could not see any difference in the number of atoms.

I also tried deleting some atoms manually beyond 100 plane but still the total number of atoms remain the same. Please refer to the number of atoms = 120 in all the screenshots attached below.

Can somebody throw light on how to reduce the unit cell geometry for DFT calculations?

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