[QE-users] Question on CPMD

[Riccardo Bertossa]

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
>
> _______________________________________________
> users mailing list
> users at lists.quantum-espresso.org
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