QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: infinitymohit on December 20, 2019, 17:38

Title: whic is suitable optimization calculation for ZnS nano tube and ZnS nano Sheet ?
Post by: infinitymohit on December 20, 2019, 17:38

I want to make (4,4) ZnS Nanotube and ZnS Single-layer nano sheet using ATK plugin. I face a problem in their optimization as optimized structures show 0eV  bandgap. Plz help me to know a suitable computation method to optimize a nanotube and nanosheet. regards

Title: Re: whic is suitable optimization calculation for ZnS nano tube and ZnS nano Sheet ?
Post by: Petr Khomyakov on January 2, 2020, 15:14

Please provide more description on your problem, and what and how you have done your calculations; seeing some scripts might be of great help. Given that you know that the gap is to be zero, it would also be instructive to have a reference to theoretical or experimental work where this kind systems have been studied.