[ase-users] Forcing a (re)calculation

[Prateek Mehta]

I think vasp should automatically restart unconverged calculations. See
here:
https://gitlab.com/ase/ase/blob/master/ase/calculators/vasp.py#L948

On Wed, Jan 11, 2017 at 4:08 PM, Ask Hjorth Larsen via ase-users <
ase-users at listserv.fysik.dtu.dk> wrote:

> Hi Melissa
>
> 2016-12-17 19:43 GMT+01:00 Melissa A. Hines via ase-users
> <ase-users at listserv.fysik.dtu.dk>:
> > ASE users:
> >
> > 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
> >>>> atoms.get_potential_energy()
> >
> > This change causes calculation_required to return True, thereby leading
> to a
> > new calculation. Is there a better solution to this issue?
>
> Different codes do this differently, so it depends on how ASE
> interacts with that code.
>
> In GPAW you can load a GPW file and set new convergence criteria, then
> re-trigger the calculation.  In Octopus it will automatically do it
> when running twice from the same directory.  Maybe someone else can
> answer for Vasp?
>
> (It is not so normal to restart single calculations though, because
> most of them are simply not all that expensive.  So it is not
> necessarily implemented)
>
> Best regards
> Ask
>
> >
> > Thanks,
> >
> > Melissa
> > ____________________________________________________________
> > Melissa A. ºHines 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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>
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-- 
Prateek Mehta
Chemical Engineering PhD Student
University of Notre Dame
(412) 417-0152
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