Respected Sir,
I am a student of computational physics and a newbie in abinit.
I use abinit 8.10.4
I am measuring the bandgap from Stanene using default file ( tbase3_5.in) but the bandgap produced is not at 0 point.
comparing with the default of tbase3_5.in, Therefore, I find that the bandgap in my input produced is not at 0 point.
While in my input, for Hidrogenized Stanene, The bandgap is not at 0 point (E-Ef plot). Here I attach my input file. Is there any mistake in my input?
Thank you very much in advance.
Sincerely,
Yours.
Problem of Bandgap Input
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petrusdarius
- Posts: 1
- Joined: Mon Mar 25, 2019 5:37 am
Problem of Bandgap Input
- Attachments
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Stanene.in- This is my input
- (3.5 KiB) Downloaded 417 times
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- tbase3_5.in
- And this is default from abinit
- (2.96 KiB) Downloaded 418 times
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Re: Problem of Bandgap Input
Dear petrusdarius,
Your calculation input looks good, the only problem, I think, comes from the E_f you choose to make the zero of the plot, sounds like it is not placed at the highest occupied band. So you just have to correct the E_f you use to make your plot.
Best wishes,
Eric
Your calculation input looks good, the only problem, I think, comes from the E_f you choose to make the zero of the plot, sounds like it is not placed at the highest occupied band. So you just have to correct the E_f you use to make your plot.
Best wishes,
Eric