QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: HIMANI on June 17, 2015, 06:15

Title: Force Steps
Post by: HIMANI on June 17, 2015, 06:15

What is the significance of force steps in a log file? what we can understand from it?

Title: Re: Force Steps
Post by: Umberto Martinez on June 17, 2015, 09:20

The Force  step line is printed in the log file during a geometry optimization, for example.
In particular after your SCF calculation is done. Forces are calculated and this line will contain the total energy of your system and the maximum force between all the forces acting on each atom.
The optimization will stop when this max force is below the convergence criteria you set.