[ase-users] Forcing a (re)calculation
Melissa A. Hines
melissa.hines at cornell.edu
Sat Dec 17 19:43:24 CET 2016
What is the correct way to force ASE to re-run a calculation (i.e., mark a calculation “dirty”)?
Scenario: I run a calculation in which I set the maximum number of ionic steps to be N. On inspecting the calculation, I see that N ionic steps were taken, but the energy is not converged. I would therefore like to reload the calculation and take another N steps.
One way to force a recalculation is to make a trivial change to the run parameters. For example with Vasp I could do the following:
>>> calc = Vasp(restart=True) # Load old calculation
>>> atoms = calc.get_atoms()
>>> calc.set(nsw = N + 1) # Trivial change to run parameters
This change causes calculation_required to return True, thereby leading to a new calculation. Is there a better solution to this issue?
Melissa A. Hines Director, Cornell Center for Materials Research
Department of Chemistry Professor of Chemistry
and Chemical Biology Voice/FAX: 607-255-3040
Cornell University http://hines.chem.cornell.edu
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