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ezpzbz / aiida-catmat

Collection of AiiDA WorkChains Developed in CATMAT project
MIT License
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[BUG] Convergence handling in static hybrid runs #64

Open ezpzbz opened 3 years ago

ezpzbz commented 3 years ago

In hybrid calcs, we use ALGO = All. If the calculation fails to converge, the current mechanism to handle and re-submi the issue fails. https://github.com/morgan-group-bath/aiida-bjm/blob/038e22380724b18f9e56c3a15171e78981ddb51b/aiida_bjm/workchains/vasp_multistage.py#L523-L532

It can be fixed by modifying elif as:

                elif self.ctx.vasp_base.vasp.parameters['ALGO'] in ['Normal','All']:
                       self.ctx.modifications.update({'ALGO': 'All', 'NELM': nelm, 'ISTART': 0, 'ICHARG': 2})