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Optimization using initial steps
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karma
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Optimization using initial steps
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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
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Ulrik G. Vej-Hansen
QuantumATK Staff
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Re: Optimization using initial steps
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Reply #1 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.
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