Quantum Espresso

QuestionsCategory: OtherQuantum Espresso
SARAVANAPRIYA A asked 6 months ago

I am new to Quantum Espresso and trying to do hydrogen adsorption properties of graphene. While giving the input I have modeled the structure with C-H bonds inside the unit cell, but the output always ended up hydrogen atoms that moved far away from the graphene layer. Kindly help me in this regard.