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how to get fermi energy #66

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zhanghongfei12 opened this issue Apr 5, 2024 · 1 comment
Open

how to get fermi energy #66

zhanghongfei12 opened this issue Apr 5, 2024 · 1 comment

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@zhanghongfei12
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I saw your discussion in other issue about how to get Fermi energy levels

"The most direct way to obtain the Fermi energy is to use the sparse_calc.jl script in DeepH-pack. Starting from the lowest band, one can use to calculate a certain number of bands, which is equal to the number of valence electrons, thus obtaining the Fermi energy. This approach does not require using other software or relying on guessed valuessparse_calc.jl"

But I don't understand what "lowest band" means, is the fermi level set to this value when setting the band.json and how this value is obtained. At the same time, according to your algorithm, the sparse calculation is to calculate the closest to the set Fermi energy, the number of energy bands to the number of valence electrons should be able to band in the set Fermi energy above and below the numerical value, then which number is the Fermi energy it!

@zhanghongfei12
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Also I would like to ask if the fermi surface is the correct value when using the dense_jl algorithm, today I tried both the dense and sparse algorithms in my calculations, and after I randomly set the fermi surface I found the same image for both, does it mean that the fermi surface for the dense algorithm is also set by me?

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