Problem of Bandgap Input

Moderators: jbeuken, jzwanzig, gonze

Post Reply
petrusdarius
Posts: 1
Joined: Mon Mar 25, 2019 5:37 am

Problem of Bandgap Input

Post by petrusdarius » Thu Mar 28, 2019 7:08 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 48 times
tbase3_5.in.png
tbase3_5.in
And this is default from abinit
(2.96 KiB) Downloaded 46 times
Stanene.png

ebousquet
Posts: 372
Joined: Tue Apr 19, 2011 11:13 am
Location: University of Liege, Belgium

Re: Problem of Bandgap Input

Post by ebousquet » Fri Mar 29, 2019 11:18 am

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

Post Reply