QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: HIMANI on June 4, 2015, 07:46

Title: meaning of forces step in log file
Post by: HIMANI on June 4, 2015, 07:46

While runnning the simulation if  it  shows forces step=17 in the log file, what does it mean?

Title: Re: meaning of forces step in log file
Post by: Jess Wellendorff on June 4, 2015, 08:43

It means that you are doing a Geometry Optimization (minimization of forces on atoms and/or minimization of stress on the unit cell). This is an iterative process. It therefore happens in steps where atom positions are changed a little at every step. This goes on until the Geometry Optimization has converged, that is, the optimization stops when the maximum ab initio forces and/or stress is below the convergence criterion.