Hello my dear

I think the easiest way is to use the link below to generate your input file. All you need is the CIF file for your material.

https://www.materialscloud.org/work/tools/qeinputgenerator

Fore more details on QE input parameters, visit the PWSCF input file description page.

https://www.quantum-espresso.org/Doc/INPUT_PW.html

Hi Ferdinand Bissi!

I need to make an input file/structure for a tube of amorphous carbon, not crystal carbon.

Thanks for the reply.

Hey Narayan,

You can use ChemDraw application to create the chemical structure of the compound for computational studies.