What do the fractional superscripts mean used on the vasp wiki for indicating the Valence electron configuration?

[hszhao.cn@gmail.com]

Hi there,

What are the fractional superscripts used on the vasp wiki to indicate the Valence electron configuration?

Regards,
Zhao

[hszhao.cn@gmail.com]

See here for the related discussion.

[pedro_melo]

Dear Zhao,

If you are referring to the "_h", "_sv", etc, there is a full explanation here wiki/index.php/Choosing_pseudopotentials, about which pseudopotential to choose depending on the type of calculation and system you want to study.

Kind regards,
Pedro

[hszhao.cn@gmail.com]

Dear Pedro,

If you are referring to the "_h", "_sv", etc, there is a full explanation here wiki/index.php/Choosing_pseudopotentials, about which pseudopotential to choose depending on the type of calculation and system you want to study.

No. I mean something like the 1.99 and 0.01, as shown below, which is used for the Valence electron configuration:

Code: Select all

2s ^ {1.99}  2p ^ {0.01}

Regards,
Zhao

[pedro_melo]

Dear Zhao,

Those are the atomic reference configuration used when generating the pseudopotential. Fractional occupancies are sometimes used to improve results and facilitate transferability.

Kind regards,
Pedro

[hszhao.cn@gmail.com]

See here for the related discussion.

Regards,
Zhao