There is a critical bug in VaspMultiStageWorkChain which results in failing the calculation to be restarted from previous one in case the relaxation is not converged. As we are in the relaxation stage, it makes sense to restart the calculation for another iteration using previous CONTCAR and other available information. However, it currently fails. By failing, I mean it restarts but it is actually the previous calculation which is repeating.
solution
We need to update structure in relaxation stage. Currently. we only update self.ctx.current_structure if it is converged.
Context
There is a critical bug in
VaspMultiStageWorkChainwhich results in failing the calculation to be restarted from previous one in case the relaxation is not converged. As we are in the relaxation stage, it makes sense to restart the calculation for another iteration using previousCONTCARand other available information. However, it currently fails. By failing, I mean it restarts but it is actually the previous calculation which is repeating.solution
We need to update structure in relaxation stage. Currently. we only update
self.ctx.current_structureif it is converged.