how to restart the calculation

Submitted by kkoo on Thu, 09/15/2016 - 21:20

especially in epsilon and sigma parts?

Thanks !


jornada's picture

Submitted by jornada on Tue, 09/20/2016 - 23:07


The restart feature is only really implemented in epsilon at this point. To restart an epsilon calculation, just include the flag "restart" in the epsilon.inp file. Note that the "quantum" of computation that that be restarted is a q-point, i.e., there is nothing to restart if your calculation ran of time before completing the first q-point.

While not officially supported, you can manually restart a sigma calculation if you simply remove the k-points that you computed from sigma.inp. In this case, make sure to back up any eqp*.dat, spectrum*.dat, etc., before re-running the calculation.