QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Alireza on October 25, 2021, 10:52

Title: The PDOS does not match with the Bandstructure (advice needed)
Post by: Alireza on October 25, 2021, 10:52

Dear experts,

I have calculated the FatBS and PDOS for twisted bilayer MoS2. The unit cell contains 1302 atoms. I used dftb calculation and got the PDOS in the energy window of [-2.5:+2.5] with 601 points (energy resolution 8.3 meV). I also used tetrahedron method. As you can see in the attachment, there exist a Dirac nod in the valence bands. I expect to have a tiny channel in the PDOS, but I observed a gap with respect to Dirac energy window. The data is also available in the attached figure, where the left highlighted column is the energy and right is the total PDOS. To my knowledge, the two zero values in PDOS at -0.858 and -0.85 is not in agreement with the Dirac band in the left plot. Hence, I appreciate any comments/suggestion.

Cheers, A

Title: Re: The PDOS does not match with the Bandstructure (advice needed)
Post by: Anders Blom on October 28, 2021, 03:42

Might be related to the k-point sampling. You are not picking up those states on such a small energy resolution if your DOS is computed with a courser k-point grid than that of the band structure.