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QuantumATK => General Questions and Answers => Topic started by: Dipankar Saha on January 1, 2020, 12:06

Title: Data set _ Suggested GGA / Partial Electron Density
Post by: Dipankar Saha on January 1, 2020, 12:06

Hello,

1) For Plane Wave Calculator _QATK2019.12, if we select PAW pseudopotential method, we find various data sets as_
a) GPAW GGA
b) JTH GGA
c) Suggested GGA.

How are those different?


2) What is 'Partial Electron Density'?

Thanks and Regards_
Dipankar Saha

Title: Re: Data set _ Suggested GGA / Partial Electron Density
Post by: Petr Khomyakov on January 2, 2020, 14:39

Regarding #1, see Table 13 and references therein at https://docs.quantumatk.com/manual/technicalnotes/atk_pseudo_basis/atk_pseudo_basis.html.

Regarding #2, see the manual at https://docs.quantumatk.com/manual/Types/PartialElectronDensity/PartialElectronDensity.html.

Title: Re: Data set _ Suggested GGA / Partial Electron Density
Post by: Dipankar Saha on January 3, 2020, 09:24

Thank you !  :)