Energy calculation of an element in N-doped graphene system

Total energy, DFT+U, BigDFT,...

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Energy calculation of an element in N-doped graphene system

Postby Seba Darshan » Sun Jan 10, 2016 10:08 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
Seba Darshan
 
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Joined: Mon Feb 17, 2014 6:19 am

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