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LLNL / qball

Qball (also known as qb@ll) is a first-principles molecular dynamics code that is used to compute the electronic structure of atoms, molecules, solids, and liquids within the Density Functional Theory (DFT) formalism. It is a fork of the Qbox code by Francois Gygi.
GNU General Public License v3.0
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Units in Qball #42

Closed gmassillon closed 1 year ago

gmassillon commented 1 year ago

What are the units for the following parameters in Qball?

Force is in N? Energy in Rydberg or a.u.? Stopping power in eV/A?

correaa commented 1 year ago

It is all atomic units (bohr, Hartree, and forces Hartree over bohr), except perhaps when eigenvalues are printed. There is no output of "stopping power" of course but if calculated from other quantities it will come out in the same units as a force (atomic units = Hartree over bohr).