Core charge data

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Jamoliddin
Posts: 4
Joined: Sat Nov 14, 2020 7:50 am

Core charge data

Post by Jamoliddin »

Hello,

Is there anyway to generate core charge density data in Qbox?

Thank you,
Jamoliddin.
fgygi
Site Admin
Posts: 162
Joined: Tue Jun 17, 2008 7:03 pm

Re: Core charge data

Post by fgygi »

[topic moved to the Qbox Users Discussion]

Hello Jamoliddin,
Qbox does not generate core densities. (it uses them if they are available in a pseudopotential file, for potentials that include non-linear core corrections). The core density can be obtained from programs that generate pseudopotentials, such as the ONCVPSP program of D. Hamann.
Best,
Francois
Jamoliddin
Posts: 4
Joined: Sat Nov 14, 2020 7:50 am

Re: Core charge data

Post by Jamoliddin »

Thank you.
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