with your input on my computer the "constant" is oscillating within a range of the order of 3e-6 . the potential energy varies on a scale that is 1000 times larger stefano
Norbert Nemec wrote: > Hi there, > > I am trying a very simple MD calculation (optical phonon mode of Silicon, > similar to the original Car-Parinello paper). I am surprised that the total > energy is not constant but oscillates with about 10% of the amplitude of the > potential energy. > > This oscillation is *independent* of the MD time step. Furthermore it did not > change with the k-grid, the energy cutoff, the functional or the > pseudopotentials. > > Attached is one of the input files that I used. > > Does anyone know what might cause this behavior? > > Greetings, > Norbert > > ------------------------------------------------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
