Author Topic: meaning of forces step in log file  (Read 3794 times)

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Offline HIMANI

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meaning of forces step in log file
« on: June 4, 2015, 07:46 »
While runnning the simulation if  it  shows forces step=17 in the log file, what does it mean?

Offline Jess Wellendorff

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Re: meaning of forces step in log file
« Reply #1 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.