Meaning of total ground state energy in periodic DFT calculations

  • Thread starter Derivator
  • Start date
  • #1
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Dear all,

periodic DFT codes (e.g. VASP) effectively simulate an infinite crystal due to the periodic boundary conditions. However, the energy value that one obtaines at the end of a simulation if finite. Frankly, I'm quite confused right now.

Is the energy to be understood 'per unit cell'? Why is the energy value not infinite?

Cheers,
derivator
 

Answers and Replies

  • #2
DrDu
Science Advisor
6,100
805
Yes, it is per unit cell.
 

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