QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: naomi on May 29, 2017, 08:56

Title: ZrS2 bandstructure
Post by: naomi on May 29, 2017, 08:56

Hey guys
I am trying to simulate ZrS2 monolayer. Actually, I tried many times last week to get its band structure.

Bandstructure of 1*1*2 is different with 2*2*1. My question is how I am able to get same band structure?

I used GGA/PBE/DZP with ecut off 75Hartree and sampling 60.60.1 for my calculation.

Please look at my attached files and let me know what's wrong with my results.


Thanks in advanced.

Title: Re: ZrS2 bandstructure
Post by: Petr Khomyakov on May 31, 2017, 11:12

The band plot is perhaps different since you have a band folding as result of using a larger (2x2) lateral unit cell. It also means that the Brillouin zone of the 2x2 cell is smaller than that of the 1x1 primitive cell.

Title: Re: ZrS2 bandstructure
Post by: naomi on June 6, 2017, 13:33

Thx