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

[pedro_melo]

Dear Zhao,

My apologies, I do not understand what you want me to see from the discussion thread you posted. The information about the fractional occupancies can be obtained from the POTCAR files in the " Atomic configuration" section of the file. Is there another question or something else I can help you with?

Kind regards,
Pedro

[hszhao.cn@gmail.com]

Dear Pedro,

My confusion lies in the fact that this fractional occupation form is not reflected in the corresponding basis sets used by lobster. Fortunately, J. George has already explained my confusion.

Regards,
Zhao