Author Topic: Energy Cut-off  (Read 116 times)

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Offline asma

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Energy Cut-off
« on: June 23, 2021, 07:09 »
Hello,

I would like to ask if ATK expand the wavefunction in Plane-Waves (PWs) or not? If yes/no, then What is meant by Ecut (Energy Cut-off)?

Thanks

Offline Anders Blom

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Re: Energy Cut-off
« Reply #1 on: June 24, 2021, 06:22 »
QuantumATK has two different flavors of DFT: planewave and localized orbitals (LCAO), each with its own benefits.

The meaning of the energy cutoff in the planewave calculator settings (https://docs.quantumatk.com/manual/Types/PlaneWaveCalculator/PlaneWaveCalculator.html#planewavecalculator-c) is exactly the same as in other planewave codes, and explained in many places like https://www.researchgate.net/post/What-is-the-importance-of-cut-off-energy-in-Plane-Wave-DFT

Offline asma

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Re: Energy Cut-off
« Reply #2 on: June 30, 2021, 17:00 »
Thanks for your reply