Dear Tan Shi Yes, the kind of things you mention have been obtained from SIESTA. Check Pruneda et al, PRL 2007, Zeb et al, PRL 2012 etc. But in your email it seems you are looking at energy terms for a time-independent equilibrium calculation. You will have to read quite a bit from the background literature to understand what siesta does and how to obtain what you want from it.
Emilio > On 6 Mar 2019, at 21:39, Tan Shi <[email protected]> wrote: > > Hi everyone, > > I'm relatively new to SIESTA. I would like to extract the total energy > transferred to the electronic system (electrons of the system) from an > energetic ion (for example 1-100 keV ion). Is there a way to do that in > SIESTA? I am not able to find the exact definition of all the energy > decomposition terms (see attached output). Does anyone know how to find > related information? I really appreciate your help! > > Output from SIESTA: > siesta: Program's energy decomposition (eV): > siesta: Ebs = -4916.181560 > siesta: Eions = 25067.287187 > siesta: Ena = 5173.202065 > siesta: Ekin = 10758.058881 > siesta: Enl = -1104.764036 > siesta: DEna = -168.872009 > siesta: DUscf = 18.755553 > siesta: DUext = 0.000000 > siesta: Exc = -5518.696771 > siesta: eta*DQ = 0.000000 > siesta: Emadel = 0.000000 > siesta: Emeta = 0.000000 > siesta: Emolmec = 0.000000 > siesta: Ekinion = 0.000000 > siesta: Eharris = -15909.632130 > siesta: Etot = -15909.603505 > siesta: FreeEng = -15909.603521 > > Tan Shi > -- > > Graduate Student > > Department of Nuclear Engineering and Radiological Sciences > > University of Michigan -- Emilio Artacho Theory of Condensed Matter, Department of Physics Cavendish Laboratory, University of Cambridge J J Thomson Avenue, Cambridge CB3 0HE, UK +44 1223 337461; http://www.tcm.phy.cam.ac.uk/profiles/ea245/
