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Medium basis set for PseudoDojo Pseudopotentials
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Topic: Medium basis set for PseudoDojo Pseudopotentials (Read 3311 times)
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Jahanzaib
QuantumATK Guru
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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?
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AsifShah
QuantumATK Guru
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Re: Medium basis set for PseudoDojo Pseudopotentials
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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"
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Ulrik G. Vej-Hansen
QuantumATK Staff
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Re: Medium basis set for PseudoDojo Pseudopotentials
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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
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Medium basis set for PseudoDojo Pseudopotentials