[CPMD-list] Energies of molecular dynamics.

[Juerg Hutter]

Hi

some explainations to the energy terms

EKINC: ficticious kinetic energy of the electrons in a.u.
       this quantity should oscillate but not increase during a
       simulation
TEMPP: Temperature of the ions -> kinetic energy of ions (EKIONS)
EKS : Kohn-Sham energy
ECLASSIC : EKS + EKIONS
EHAM : ECLASSIC + EKINC : Hamiltonian energy, this is the conserved
                          quantity, depending on the time step and
                          the electron mass, this might oscillate but
                          should not drift

DIS : mean square displacement of the ions wrt the initial positions
      gives some information on the diffusion

regrads

Juerg


> Dear list,
> 
>    In a molecular dynamics simulation, CPMD prints out a list of
> energies for each integration step. The heading for this list is:
> 
>   NFI    EKINC   TEMPP          EKS      ECLASSIC          EHAM     DIS
> 
> Except for EKS, that seems to be the Kohn-Sham energy, the meaning of the
> rest of energies is unknown to me. Does anyone know the meaning of EKINC,
> ECLASSIC, EHAM and DIS?
> 
> Likewise, which of this is the total energy that has to be conserved along
> the molecular dynamics simulation? Which is the criterion usually required
> to decide whether total energy has been conserved?
> 
> Thanks in advance,
> 
> Diego.
> 
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