[QE-users] Confusion about the meaning of energy in the calculation of QE ground state

[Md. Jahid Hasan Sagor]

As far as I know, total energy is the summation of different energies e.g
kinetic energy (one electron contribution), Hartree energy (potential
energy between e and mean field), XC energy, Ewald energy ( potential
energy in nucleus),,,in your output file you can get all of these values
including total energy. As in MD you just calculate potential energy, you
can check in QE output file which energies are resemble for that.

Best
Md Jahid Hasan
PhD student
University of Maine

On Fri, Feb 16, 2024, 8:06 AM Jiancheng Chen <13027149168 at 163.com> wrote:

> Dear All,
> The QE version I use is 7.1.
> In the calculation of the ground state of the iron atom, my main atomic
> structure parameters are as follows
> CELL_PARAMETERS {angstrom}
> 2.8342851 0 0
> 0 2.8342851 0
> 0 0 2.8342851
> ATOMIC_POSITIONS {crystal}
> Fe 0 0 0
> Fe 0.5 0.5 0.5
> I got a total energy output value of -658.54350602 Ry. My confusion is
> that I calculated the potential energy of a single iron atom with LAMMPS to
> be 4.11eV. Is there a relationship between these two energies?
>
> With regards,
> Jiancheng
>
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