I have tried changing the lattice parameter using this formula: a2 - a1/a1 where a1 and a2 are unstrained and strained lattice parameter after full geometry optimization. Problem is...suppose I have optimized the compound on which I want to apply strain and got lattice parameter 5. Now I want to apply 1% strain on it...So I set the lattice parameter 5.05 and start full cell optimization again. After optimization it's showing lattice parameter..5.001( closer to 5)..It's pretty normal I know. But then How can I apply exactly 1% strain on a certain compound?
Just don’t do a full cell optimization again, do a fixed cell geometry optimization with your desired strain.
Robert Stanton Thanks for your answer. I am using Materials Studio 2020. For fixed cell geometry optimization, which type of cell optimization should I choose... None/ Fixed volume? As far I know both are used for cell relaxation and do not change lattice parameters.
Robert Stanton is correct, you should only optimise the atomic positions.
Regarding your type of cell optimisation: choose "none". The "fixed volume" option allows the cell shape to change, which you probably don't want.
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