dear LIANG,
when you run in the NVE you should have something like this:
if I am not wrong:
ekinc is the kinetic energy of the electrons
etot is the total potential energy (calculated with DFT)
econs is the energy that to make a good simulation you want to make as
constant as possible, but it will oscillate because electrons have a
mass and a kinetic energy, so it will never be constant.
econt is the constant of motion of the CP lagrangian, and this must
always remain approximately constant, within the integration error of
the verlet algorithm. If it is not constant your simulation is not good
and you have to change some parameters.
best regards,
Riccardo Bertossa
SISSA
On 17/01/19 15:54, LEUNG Clarence wrote:
Dear QE users,
From CPMD, we can get EKINC ETOT ENTHAL ECONS and ECONT of the
system. Which one is the total energy of the system?
ETOT? or Ekinc + Etot ? or Etot - Ekinc ?
Thanks.
LIANG Xiongyi
City University of Hong Kong
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