I am trying to compare two different atom arrangements in the same ionic crystal material by using quantum espresso. From the output files, I found that the one-electron energy contribution of these two arrangements is significantly different. Based on the DFT principles, I think this one-electron energy contribution to the total energy is the kinetic energy of electrons.
I am wondering what might cause this difference, what kind of knowledge might help me to explain this phenomenon. Does anybody have any ideas?
Dear Kai,
By two different atom arrangements, I mean the different ordering of atoms in the crystal, such as fcc and bcc. I haven't found any documentation describing what "one-electron energy contribution" should represent. It is a term used in QE's output file as a part of the total energy. By comparing the files with DFT formalism, I think it is possible that "one-electron energy contribution" is the kinetic energy of electrons.
Hello Sizhe Liu
I think "one electron contribution" does mean kinetic energy. Since if you calculate the silicon structure, you get it positive while for that of K, Ca or ... it is negative.
So it can be kinetic energy, because it must be positive for all structure.
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