QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: narin on September 29, 2020, 20:23

Title: Meaning of no SCF iterations
Post by: narin on September 29, 2020, 20:23

Hello

What is the usage of non-scf iterations in a DFT calculation in ATK? What is the difference of results (electron density, potential) when using SCF or noSCF iterations.

Any help will be apreciated alot.

Title: Re: Meaning of no SCF iterations
Post by: mlee on October 2, 2020, 05:57

Please see the relevant manual pages:
SCF iterations
https://docs.quantumatk.com/manual/Types/IterationControlParameters/IterationControlParameters.html
Electron density
https://docs.quantumatk.com/manual/Types/ElectronDensity/ElectronDensity.html

I am not sure what kind of potential you mean.
You can search your interesting part in the documentations.
https://docs.quantumatk.com/index.html