Total Energy is not conserved using TDDFT
Calculation System
Hi, I'm doing a TDDFT simulation of H irradiation on graphene. The scf input is gra_h1.fdf and the tddft input is gra_h2.fdf. H atom is enforced with 503.792 keV energy by modifying the XV file gra_h.XV.
Issue: Output energy
I read the total energy (E_tot) in .MDE file, and the total energy drops ~ 678eV.
first and last lines of MDE file
"# Step T (K) E_KS (eV) E_tot (eV) Vol (A^3) P (kBar)
1 ********* -5205.68038 498585.83818 2514.602 212459.062
11307 ********* -5087.93938 497907.48025 2514.602 212127.275"
For further reference, I plotted the evolution of total energy (E_tot), kinetic energy (ions), and potential energy (E_KS). .
This issue occurs when irradiatoion energy is large. Thanks a lot for your reading and I'm looking forward to any responses.
Edited by Wanzhen He