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How to set vacuum space for slabs?

Let’s say I want to work with the slabs, and I want to add 20 Angstrom vacuum space. Do I need just to set lattice parameter c=20 and k-point 1 in this direction?

Matter Modeling Asked by Barix on December 25, 2020

1 Answers

One Answer

If you are using fractional coordinates in your input file, setting c=20, will "zoom" all your cell.

Increasing cell parameters in order to add vacuum will work only if using Cartesian coordinates.

Answered by Camps on December 25, 2020

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