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Energy decomposition from nonlocal pseudopotential part Date: 2025/08/25 11:32 Name: Jiang Wang I want to decompose the total energy from the openmx calculation into kinetic energy, electrostatic energy and exchange-correlation energy. I'm not sure whether the energy contribution from the nonlocal pseudopotential part belongs to the kinetic energy or the electrostatic energy. Thank you all very much for your suggestions.

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Re: Energy decomposition from nonlocal pseudopotential part ( No.1 ) Date: 2025/08/25 18:53 Name: Kazume NISHIDATE  <nisidate@iwate-u.ac.jp> Dear Jiang Wang, I don't know what the point of this question is. But I read it as it is here. Could you check your output file, where you can find your answer? I attach an excerpt from my output file. I hope it will be helpful for you. ===========   SCF=  54  NormRD=  0.000000007594  Uele= -1397.912712498825 *******************************************************         Total energy (Hartree) at MD = 1 *******************************************************   Uele.      -1397.912712498825   Ukin.      5364.604944606675   UH0.      -83033.345788030230   UH1.          0.319873742799   Una.      -3993.590340880266   Unl.      -1531.938974570215   Uxc0.      -511.701304235077   Uxc1.      -511.701303502103   Ucore.    74497.905039620542   Uhub.          0.011231550457   Ucs.          0.000000000000   Uzs.          0.000000000000   Uzo.          0.000000000000   Uef.          0.000000000000   UvdW.          0.000000000000   Uch.          0.000000000000   Utot.      -9719.436621697418   UpV.          0.000000000000   Enpy.      -9719.436621697418   Note:   Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW+Uch   Uele:  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   Ucore:  core-core Coulomb energy   Uhub:  LDA+U energy   Ucs:    constraint energy for spin orientation   Uzs:    Zeeman term for spin magnetic moment   Uzo:    Zeeman term for orbital magnetic moment   Uef:    electric energy by electric field   UvdW:  semi-empirical vdW energy   Uch:    penalty term to create a core hole   UpV:    pressure times volume   Enpy:  Enthalpy = Utot + UpV   (see also PRB 72, 045121(2005) for the energy contributions) ================ 西館数芽 Kazume NISHIDATE Ph.D Department of Systems Innovation Engineering, Graduate School of Science and Engineering, Iwate University 4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN Phone:+81-19-621-6391 kazume.nishidate@gmail.com, nisidate@iwate-u.ac.jp https://sites.google.com/site/nisidatelab/ Re: Energy decomposition from nonlocal pseudopotential part ( No.2 ) Date: 2025/08/25 22:15 Name: Jiang Wang Dear Dr. Nishidate,                   Many thanks for your kind relpy.                   In all-electron calculations, the total energy can be decomposed into three parts: the kinetic energy of electrons, the exchange-correlation energy of electrons, and the electrostatic energy of the electron-nucleus system. However, in pseudopotential calculations, there is a contribution from the non-local pseudopotential part in the total energy. Does this non-local part belong to the kinetic energy term or the electrostatic term, and how can it be classified more reasonably?  Or it's just a corrective term designed to account for the effects of the core electrons in a simplified way,rather than being strictly kinetic or electrostatic. Re: Energy decomposition from nonlocal pseudopotential part ( No.3 ) Date: 2025/08/26 21:44 Name: Kazume NISHIDATE  <nisidate@iwate-u.ac.jp> Dear Jiang Wang, There is no apparent difference between the all-electron calculated energies and the Vps calculated energies since the Vps method is designed to reproduce the all-electron results. >  In all-electron calculations, the total energy can be decomposed into three parts: > the kinetic energy of electrons, the exchange-correlation energy of electrons, and > the electrostatic energy of the electron-nucleus system. These values are designated as follows. >  Ukin:  kinetic energy >  Uxc0:  exchange-correlation energy for alpha spin >  Uxc1:  exchange-correlation energy for beta spin >  UH0:    electric part of screened Coulomb energy >  UH1:    difference electron-electron Coulomb energy See my previous post. > Does this non-local part belong to the kinetic energy term or the electrostatic term, The non-local potential energy is >  Unl:    non-local potential energy The value was > Unl.      -1531.938974570215 In my calculation, as shown in my previous post. 西館数芽 Kazume NISHIDATE Ph.D Department of Systems Innovation Engineering, Graduate School of Science and Engineering, Iwate University 4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN Phone:+81-19-621-6391 kazume.nishidate@gmail.com, nisidate@iwate-u.ac.jp https://sites.google.com/site/nisidatelab/

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