QuantumATK Forum
Welcome,
Guest
. Please
login
or
register
.
Did you miss your
activation email
?
1 Hour
1 Day
1 Week
1 Month
Forever
Login with username, password and session length
News:
QuantumATK W-2024.09 version released on Sep 9, 2024
Home
Help
Search
Login
Register
QuantumATK Forum
»
QuantumATK
»
General Questions and Answers
»
meaning of energy cutoff value for LCAO DFT calculation
« previous
next »
Print
Pages: [
1
]
Go Down
Author
Topic: meaning of energy cutoff value for LCAO DFT calculation (Read 4410 times)
0 Members and 1 Guest are viewing this topic.
jchang
Heavy QuantumATK user
Posts: 47
Country:
Reputation: 1
meaning of energy cutoff value for LCAO DFT calculation
«
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
Logged
Jess Wellendorff
QuantumATK Staff
Supreme QuantumATK Wizard
Posts: 933
Country:
Reputation: 29
Re: meaning of energy cutoff value for LCAO DFT calculation
«
Reply #1 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
Logged
Print
Pages: [
1
]
Go Up
« previous
next »
QuantumATK Forum
»
QuantumATK
»
General Questions and Answers
»
meaning of energy cutoff value for LCAO DFT calculation