QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: asma on June 23, 2021, 07:09

Title: Energy Cut-off
Post by: asma 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

Title: Re: Energy Cut-off
Post by: Anders Blom 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

Title: Re: Energy Cut-off
Post by: asma on June 30, 2021, 17:00

Thanks for your reply