QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Heinz on May 21, 2014, 11:11

Title: Zigzag graphene sheet DOS and bandstructure
Post by: Heinz on May 21, 2014, 11:11

I have tried to calculate the bandstructure, DOS and transmission of the m=3 n=3 graphene nanosheet as attached.

The bandstructure gives .22eV bandgap but DOS shows much much bigger. Why is the difference and how can I correct it?

I used k=(1,1,100) and Ecutoff=150Ryd. You can also see the code attached. Your help is greatly apreciated.

Title: Re: Zigzag graphene sheet DOS and bandstructure
Post by: Umberto Martinez on May 21, 2014, 11:39

you need to specify the k-point sampling for the DOS in the DensityOfState block.
You can do it from the Script Generator or you can modify directly your script.
note, you should add k-points also in the B direction.