Dear Kejiang,
Good questions! The physical idea of emass is to slow down the timescale of the
fictitious electronic motions (to allow larger integration timestep, dt, for
propagating CPMD). However, emass has to be chosen to maintain good adiabatic
separation between fictitious electronic and
Dear Hsin-Yu,
Thanks a lot for your explanation and suggestion.
As per your comments, it might be due to high emass since I used the default
emass (400). I will try to decrease emass (300, 200, 100) to see whether the
force can converge.
Regarding ‘emass’, I have one more question:
Is it a
