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Ionic Kinetic Energy Tag

Posted: Thu May 17, 2018 9:06 pm
by tbbishop
Hi Francois,

I was wondering if there is a tag in the output file that specifies the ionic kinetic energy? I thought maybe it is ekin, but is it the ionic kinetic energy or electronic?

Thanks,
Tyler

Re: Ionic Kinetic Energy Tag

Posted: Fri May 18, 2018 6:04 pm
by fgygi
Hi Tyler,
The <ekin> element is the kinetic energy of the electrons.
When running MD simulations, the <ekin_ion> element gives the kinetic energy of the ions (in atomic units, Hartree). For convenience, the same quantity is also given by the element <temp_ion> in Kelvin.