QuantumATK Forum

QuantumATK => Installation and License Questions => Topic started by: J.g_johnson on March 31, 2014, 12:47

Title: relationship between device structure stability and total energy
Post by: J.g_johnson on March 31, 2014, 12:47

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.

Title: Re: relationship between device structure stability and total energy
Post by: Umberto Martinez on April 1, 2014, 10:46

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