What do the fractional superscripts mean used on the vasp wiki for indicating the Valence electron configuration?
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What do the fractional superscripts mean used on the vasp wiki for indicating the Valence electron configuration?
Hi there,
What are the fractional superscripts used on the vasp wiki to indicate the Valence electron configuration?
Regards,
Zhao
What are the fractional superscripts used on the vasp wiki to indicate the Valence electron configuration?
Regards,
Zhao
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Re: What do the fractional superscripts mean used on the vasp wiki for indicating the Valence electron configuration?
See here for the related discussion.
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Re: What do the fractional superscripts mean used on the vasp wiki for indicating the Valence electron configuration?
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
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
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Re: What do the fractional superscripts mean used on the vasp wiki for indicating the Valence electron configuration?
Dear Pedro,
Regards,
Zhao
No. I mean something like the 1.99 and 0.01, as shown below, which is used for the Valence electron configuration:pedro_melo wrote: ↑Wed Jun 26, 2024 1:21 pm 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.
Code: Select all
2s ^ {1.99} 2p ^ {0.01}
Zhao
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Re: What do the fractional superscripts mean used on the vasp wiki for indicating the Valence electron configuration?
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
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
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Re: What do the fractional superscripts mean used on the vasp wiki for indicating the Valence electron configuration?
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
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
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Re: What do the fractional superscripts mean used on the vasp wiki for indicating the Valence electron configuration?
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
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