QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: skg on February 8, 2014, 08:51

Title: MoS2 Bandstructure
Post by: skg on February 8, 2014, 08:51

Hello sir,
I am trying to simulate the bandstructure of MoS2 at symmetry points: 'G', 'M', 'K', 'G' as shown in the mini tutorial in your website link http://quantumwise.com/publications/tutorials/mini-tutorials/167.
But the calculator is accepting only 'G' point and not accepting 'M', and 'K' point.
Kindly tell me how can I get the bandstrucutre as shown in the example in your website.

Thanks in advance.


Regards
Sanjay

Title: Re: MoS2 Bandstructure
Post by: Anders Blom on February 9, 2014, 01:14

Don't follow the mini-tutorial too closely ;) At one point we convert it to an orthorhombic supercell in order to compute the transmission spectrum, but to calculation the band structure you must keep the structure hexagonal (without making a supercell).