Problem of Bandgap Input

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Problem of Bandgap Input

Postby petrusdarius » Thu Mar 28, 2019 8:08 am

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.
Attachments
Stanene.in
This is my input
(3.5 KiB) Downloaded 37 times
tbase3_5.in.png
tbase3_5.in
And this is default from abinit
(2.96 KiB) Downloaded 35 times
Stanene.png
petrusdarius
 
Posts: 1
Joined: Mon Mar 25, 2019 6:37 am

Re: Problem of Bandgap Input

Postby ebousquet » Fri Mar 29, 2019 12:18 pm

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
ebousquet
 
Posts: 303
Joined: Tue Apr 19, 2011 11:13 am
Location: University of Liege, Belgium


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