[CPMD-list] What does energy EKINH mean?

[Juerg Hutter]

Hi
>
> Recently I am trying to do NPT simulation by CPMD.
I am not sure whether ISOTROPIC CELL can be applied to a rectangular box?

All constant pressure calculations are run with SYMMETRY 14. If you
setup the system in another symmetry, the code will internaly change
the symmetry.

What does EKINH mean in the list of energies for each integration step?
I knew EKINC represents the fictitious kinentic energy of the eletrons in a.u.
But what about EKINH? Does it represent the fictitious kinentic energy of the
cell in a.u.? However, CELL temperature is reported in Kelvin in the final
averaged quantities.
>

EKINH is the fictitious kinetic energy of the box variables.

>
> Best regards,
> Sincerely,
> Jun WANG
>
> Department of Chemistry
> University of Nebraska-Lincoln
> 536 Hamilton Hall
> Lincoln, NE 68588-0304
> U.S.A.
> E-mail:junwang at unlserve.unl.edu
>       junwang at bigred.unl.edu
>
>
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