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General Questions and Answers / Geometry Optimization
« on: February 22, 2018, 08:45 »
Dear Experts,
Greetings
I am having some problem to optimize the geometry of compound materials ABX3. What should be the limiting value of Force and Stress tolerance ? Also, I have a confusion that, after optimizing the geometry, will the new position of atoms also have almost identical structure to their parent structure ? or the new structure will be completely distorted ?
Greetings
I am having some problem to optimize the geometry of compound materials ABX3. What should be the limiting value of Force and Stress tolerance ? Also, I have a confusion that, after optimizing the geometry, will the new position of atoms also have almost identical structure to their parent structure ? or the new structure will be completely distorted ?