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! Best, Frank

Page: [1]

Re: how to compare the energy calculated from openmx and vasp ( No.1 ) Date: 2017/05/18 09:27 Name: T. Ozaki Hi, A nearly equivalent question was posted at http://www.openmx-square.org/forum/patio.cgi?mode=view&no=2117 The direct comparison of the total energies does not make sense since pseudopotentials used for two codes are different. Regards, TO

Page: [1]