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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continuation of a simulation #41

Closed gmassillon closed 1 year ago

gmassillon commented 1 year ago

Hello, I run a simulation for the ground state which is not converged, is there a possibility to continue the simulation using a restart command?

gmassillon commented 1 year ago

Hello, I run a simulation for the ground state which is not converged, is there a possibility to continue the simulation using a restart command?

correaa commented 1 year ago

There is no restart command as far I know. You save your unconverged wavefunctions once in a while and load it later to continue.