Author Topic: Meaning of no SCF iterations  (Read 407 times)

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Offline narin

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Meaning of no SCF iterations
« 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.

Offline mlee

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Re: Meaning of no SCF iterations
« Reply #1 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