Author Topic: Medium basis set for PseudoDojo Pseudopotentials  (Read 897 times)

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Offline Jahanzaib

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Medium basis set for PseudoDojo Pseudopotentials
« on: March 26, 2023, 16:50 »
Hello Expert.

I am interested to understand the medium basis set for PseudoDojo Pseudopotentials. What is medium basis set ? I studied but I am confused. Could any one guide me about "medium basis set for Pseudo Dojo Pseudopetential?

Offline AsifShah

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Re: Medium basis set for PseudoDojo Pseudopotentials
« Reply #1 on: March 27, 2023, 10:11 »
This is just a basis set created by QATK to optimize for speed and accuracy in DFT calculations. You can look at the paper "QuantumATK: an integrated platform of electronic and atomic-scale modelling tools"

Offline Ulrik G. Vej-Hansen

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Re: Medium basis set for PseudoDojo Pseudopotentials
« Reply #2 on: March 28, 2023, 15:07 »
You may also consult the documentation page describing the various pseudopotentials and basis sets available in QuantumATK: https://docs.quantumatk.com/manual/technicalnotes/atk_pseudo_basis/atk_pseudo_basis.html