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In addition to this post, The used settings were :

DOS:

ISMEAR = -5
SIGMA = 0.2 (default value)

BS:

ISMEAR = 0
SIGMA = 0.1

Now, This settings have lead to the same exact Band-gap stats, but the Fermi energy isn't the same. I am wondering which one of them leads to the correct $E_{Fermi}$ value.

Could I adopt the $E_{Fermi}$ value of one calculation for the other when plotting the results as suggested here in the last answer.

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    $\begingroup$ 1. ISMEAR=-5 gives you the correct Fermi energy. 2. Usually, the Fermi level is set to the VBM. 3. If you shift the BS by the Fermi energy from the DOS calculation with ISMEAR=-5, you will find your Fermi level is set to VBM. $\endgroup$
    – Jack
    Commented Aug 28, 2021 at 23:55
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    $\begingroup$ Brother @Jack I have found that this is the correct answer. You can add it as an answer and I'll approve it. $\endgroup$
    – Chi Kou
    Commented Aug 29, 2021 at 11:44

1 Answer 1

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    1. ISMEAR=-5 gives you the correct Fermi energy.
    1. Usually, the Fermi level is set to the VBM.
    1. If you shift the BS by the Fermi energy from the DOS calculation with ISMEAR=-5, you will find your Fermi level is set to VBM.
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