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

[Jiancheng Chen]

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}
Fe0 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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