QuantumATK Forum
QuantumATK => General Questions and Answers => Topic started by: theodorewynter on September 2, 2018, 17:59
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I am carrying out a Geometry Optimization on a particular material. Is there a way to find out if the structure is relaxed (no imaginary frequencies) without the phonon band structure analysis?
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You have to see in the log file how stress, forces and total energy evolves during geometry optimization. In QuantumATK, geometry optimization drives the system to minimum energy. It might be a local minimum so, but not a saddle point.