QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: jchang on November 12, 2020, 09:35

Title: meaning of energy cutoff value for LCAO DFT calculation
Post by: jchang on November 12, 2020, 09:35

Hi,

I have a basic question about energy cutoff.
Basically, energy cutoff defines the energy limit for plane wave basis set.
Then, what is the meaning of energy cut off if I use LCAO basis set for DFT?
Can anyone explain this?

Thanks.
jiwon

Title: Re: meaning of energy cutoff value for LCAO DFT calculation
Post by: Jess Wellendorff on November 12, 2020, 09:58

Perhaps the QuantumATK Manual can explain:

https://docs.quantumatk.com/manual/Types/NumericalAccuracyParameters/NumericalAccuracyParameters.html#NL.Calculators.GenericParameters.NumericalAccuracyParameters.NumericalAccuracyParameters