QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: theodorewynter on September 2, 2018, 17:59

Title: Geometry Optimization
Post by: theodorewynter on September 2, 2018, 17:59

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?

Title: Re: Geometry Optimization
Post by: Petr Khomyakov on September 2, 2018, 23:56

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.