[DFTB-Plus-User] Different Fermi energy in DFTB+ in compare to QE

Mohammad Amir Bazrafshan mohammadamirbazrafshan at gmail.com
Sat Jun 11 00:30:07 CEST 2022


Dear all

I am confused because the calculated Fermi energy in DFTB+ and QE
are different.
I have done band structure calculations for 7-AGNR (with identical input
geometry).
QE says:
the Fermi energy is    -2.6171 ev
, and DFTB+ says :
Fermi level:                        -0.1901870389 H           -5.1753 eV.
Is there any explanation for this? Or my calculations have some problems? I
should mention that, in general, the band structures are similar to each
other.
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