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 <[email protected]> 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 > > _______________________________________________ > The Quantum ESPRESSO community stands by the Ukrainian > people and expresses its concerns about the devastating > effects that the Russian military offensive has on their > country and on the free and peaceful scientific, cultural, > and economic cooperation amongst peoples > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
