Band structure of FeS

Materials Project
1

Hello All,
I am new here. I am getting some issues in the band structure of Fes. I not sure about my Pseudopotential. can anyone suggest me here about pseudopotential for h-FeS.

2

Welcome @Poonam_Sharma,

The pseudopotentials we use are listed here: https://docs.materialsproject.org/methodology/pseudopotentials/

We use fairly old pseudopotentials for historical reasons, you might be better off using some of the newer ones. We also use the VASP code for our calculations, if you’re using an alternative code like Quantum Espresso there are some really nice pseudopotential libraries out there like on Materials Cloud.

We also have band structures for hexagonal FeS available, such as here: https://materialsproject.org/materials/mp-2779/#electronic-structure

Best,

Matt

3

Thank you so much for your response. I’ll try to incorporate your suggestions.

warm regards,
Poonam Sharma