QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Ash on May 22, 2012, 18:54

Title: Total Energy Interpretation? Total Energy per Unit Cell or per Atom or per bulk.
Post by: Ash on May 22, 2012, 18:54

Hi everyone,

Can someone please explain me the interpretation of 'Total Energy' ? Is it the total energy per Unit Cell or per atom or per whole bulk repeated infinitely as unit cell does ?

Title: Re: Total Energy Interpretation? Total Energy per Unit Cell or per Atom or per bulk.
Post by: Nordland on May 22, 2012, 22:03

It is the per unit cell. So if you repeat the system 2x2x2 you will get 8 times the energy.

Title: Re: Total Energy Interpretation? Total Energy per Unit Cell or per Atom or per bulk.
Post by: Ash on May 23, 2012, 05:14

Thanks !! That's what I was about to ask next  :D