Dear SIESTA users, I work with SIESTA since a few months ago. I would like to know the meaning of the diferents terms in the decomposition of energy. I guess the meaning of some of then
siesta: Program's energy decomposition (eV): siesta: Eions = 3998.756512 (coulomb interaction?) siesta: Ena = 1178.239937 ??? siesta: Ekin = 1579.111342 (Kinetic Energy??) siesta: Enl = -171.156244 ??? siesta: DEna = -84.902308 ??? siesta: DUscf = 11.686079 ??? siesta: DUext = 0.000000 ??? siesta: Exc = -654.238019 (exchange correlation energy??) siesta: eta*DQ = 0.000000 ??? siesta: Emadel = 0.000000 ??? siesta: Ekinion = 0.000000 (ion kinetic energy in molecular dynamics?) siesta: Etot = -2140.015726 siesta: FreeEng = -2140.015726 siesta: Final energy (eV): siesta: Ion-ion = 4997.834022 (coulomb interction? why different from Eions?) siesta: Ext. field = 0.000000 siesta: Ekinion = 0.000000 Thanks! Jorge Mansilla S. Universidad de Chile Grupo de NanoMateriales Chile -- Jorge Mansilla S. Estudiante Ing. BioInformatica
