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meaning of energy cutoff value for LCAO DFT calculation
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Topic: meaning of energy cutoff value for LCAO DFT calculation (Read 4405 times)
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jchang
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meaning of energy cutoff value for LCAO DFT calculation
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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
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Jess Wellendorff
QuantumATK Staff
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Re: meaning of energy cutoff value for LCAO DFT calculation
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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
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meaning of energy cutoff value for LCAO DFT calculation