how to compare the energy calculated from openmx and vasp|
- Date: 2017/05/16 22:39
- Name: Frank Zhou
- Dear openmx users,
I have a naive question regarding the energy calculated in openmx. If i want to compared the results with vasp, what kind of energy value should i compare ? In vasp, i can output the Free energy TOTEN and the energy without entropy. However, i found there are many energy terms in openmx output file like:
Uene: band energy
Ukin: kinetic energy
UH0: electric part of screened Coulomb energy
UH1: difference electron-electron Coulomb energy
Una: neutral atom potential energy
Unl: non-local potential energy
Uxc0: exchange-correlation energy for alpha spin
Uxc1: exchange-correlation energy for beta spin
So I dont know how to compare the energy in openmx with vasp.
Any suggestion would be greatly appreciated!