Top Page > Browsing
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!

Page: [1]

Re: how to compare the energy calculated from openmx and vasp ( No.1 )
Date: 2017/05/18 09:27
Name: T. Ozaki


A nearly equivalent question was posted at

The direct comparison of the total energies does not make sense
since pseudopotentials used for two codes are different.



Page: [1]

Title (must) Move the thread to the top
Your Name (must)
E-Mail (must)
Password (used in modification of the submitted text)
Comment (must)

   Save Cookie