Author Topic: relationship between device structure stability and total energy  (Read 5088 times)

0 Members and 1 Guest are viewing this topic.

Offline J.g_johnson

  • Heavy QuantumATK user
  • ***
  • Posts: 35
  • Country: cn
  • Reputation: 0
    • View Profile
I have calculate a series of data about distance between electrode and molecule vs. total energy. The total energy value is minus (e.g. -36027.50038
and -36025.88371). Can I deduce that the smaller this value, the more stable of the device structure? For example, -36027.50038 is smaller than  -36025.88371, So we can say device at former structure is more stable.

Offline Umberto Martinez

  • Supreme QuantumATK Wizard
  • *****
  • Posts: 479
  • Country: dk
  • Reputation: 26
    • View Profile
Yes, you can do that.
given also that the set of calculations have the same set up (k-points, mesh cut-off, ...)