[QE-users] Pseudopotentials for all-electron DFT calculations

[Nicola Marzari]

Hopefully this one

http://pseudopotentials.quantum-espresso.org/upf_files/H.coulomb-ae.UPF

and you just change the z valence. By the time you get to carbon (zval 6) you are looking at 500-1000 Ry of ecutwfc

Nicola

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> On 10 Mar 2022, at 00:13, John McFarland via users <users at lists.quantum-espresso.org> wrote:
> 
> 
> I would like to do some simple all-electron DFT calculations. Does anyone know where I might get pseudopotentials for this? I'm basically looking for point charge nuclei.
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