Fermi level problem of GW-band
Posted: Fri Nov 22, 2024 7:57 am
Dear all:
When I use the GW method to calculate the band structure, according to the tutorial, I first calculate the DFT band structure. However, when I look at the output file, I find that the DFT band structure results show that the Fermi level is located at -1.9 eV, which would pass through my band structure, making my structure a metal, while it is actually a semiconductor with a 1.6 eV bandgap, as shown in the output. Why is this happening?
I appreciate any guidance and tutorial on that!
sunxl
When I use the GW method to calculate the band structure, according to the tutorial, I first calculate the DFT band structure. However, when I look at the output file, I find that the DFT band structure results show that the Fermi level is located at -1.9 eV, which would pass through my band structure, making my structure a metal, while it is actually a semiconductor with a 1.6 eV bandgap, as shown in the output. Why is this happening?
I appreciate any guidance and tutorial on that!
Best，[05.05] Energies & Occupations
==============================
[X] === General ===
[X] Electronic Temperature : 0.258606E-1 300.100 [eV K]
[X] Bosonic Temperature : 0.258606E-1 300.100 [eV K]
[X] Finite Temperature mode : yes
[X] El. density : 0.10853E+24 [cm-3]
[X] Fermi Level : -1.939240 [eV]
[X] === Gaps and Widths ===
[X] Conduction Band Min : 0.820113 [eV]
[X] Valence Band Max : -0.818621 [eV]
[X] Filled Bands : 15
[X] Empty Bands : 16 200
[X] Direct Gap : 1.780568 [eV]
[X] Direct Gap localized at k : 18
[X] Indirect Gap : 1.638734 [eV]
[X] Indirect Gap between kpts : 25 55
[X] Last valence band width : 0.318761 [eV]
[X] 1st conduction band width : 1.303551 [eV]
sunxl