Energy calculation of an element in N-doped graphene system
Posted: Sun Jan 10, 2016 9:08 am
Dear Abinit users,
I am trying to calculate the formation energy of a nitrogen-doped graphene system. The calculation needs the total energy of individual elements (carbon and nitrogen) that are present within the same structure. I know only to calculate the total energy of the whole system.
Can anyone suggest how to calculate the energy of a single element in a structure with multiple elements.
Any help on this is highly appreciated,
Thanks in advance
Seba
I am trying to calculate the formation energy of a nitrogen-doped graphene system. The calculation needs the total energy of individual elements (carbon and nitrogen) that are present within the same structure. I know only to calculate the total energy of the whole system.
Can anyone suggest how to calculate the energy of a single element in a structure with multiple elements.
Any help on this is highly appreciated,
Thanks in advance
Seba