Author Topic: relationship between device structure stability and total energy  (Read 5068 times)

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Offline J.g_johnson

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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

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Yes, you can do that.
given also that the set of calculations have the same set up (k-points, mesh cut-off, ...)