Hello,
Is there anyway to generate core charge density data in Qbox?
Thank you,
Jamoliddin.
Core charge data
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fgygi
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Re: Core charge data
[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
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