QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: karma on January 15, 2018, 06:07

Title: Optimization using initial steps
Post by: karma on January 15, 2018, 06:07

using initial steps  for dft calculation greatly reduces the time when we have to calculate for a higher mesh cutoff,  but can we apply the same technique for geometry optimization
....e.g only varying the mesh cutoff in the calculator and making use of previous calculations by using  initial steps and then using the optimizer

Title: Re: Optimization using initial steps
Post by: Ulrik G. Vej-Hansen on January 15, 2018, 12:50

You can certainly use this approach to cut some time off an optimization which starts far from the minimum. However, note that with a lower mesh cutoff, the forces will be less accurate, so the benefit is small or non-existent close to the minimum.