optimization in the given structure is showing problem as this elongated adsorbent on the small surface is not making a perfectly repeated unit cell, can I increased the value of lattice constants to enlarge the size of slab while keeping the number of atoms fixed.
Gujrat,
It is difficult to exactly understand what is the issue you are finding in your supercell.
If I understood correctly, this I3 complex interacts with the periodic replica of the slab in the z direction. If so, you have to save your input geometry file (POSCAR, in VASP) using CARTESIAN coordinates and increase the size of the lattice vector in z. This would increase the distance between periodic images (so the layer of vaccum) leaving everything else unchanged. Instead, if I3 is interacting with its periodic replicas in xy you will have to rebuild your slab using a wider supercell. You can't change just the lattice constant Indeed, by changing the lattice constant, you are fictitiously applying some strain on the slab, modifying its electronic properties (significant for adsorption in this case).
Dear Professor Roberto Schimmenti , Thank you so much for your genius comment I think i got the answer actually i am studying its adsorption on the z- direction ans I was also thinking about increasing the lattices vectors to facilitate geometry optimization , THnk you so much for your comment I higly endorse your answer.
Respected Miss Bojidarka B. Ivanova this structure is not optimized yet however systems like that have been optimized previously.
well I will be happy for any other question related to this discussion.
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