[ase-users] Question about error in VASP calculator

[Petr Grigorev]

Hello everyone,

I oftenly use VASP in the scenario described by Jonas and would agree with
him that warning would be more suitable.

Best regards,
Petr

Le ven. 3 juin 2022 à 10:02, Jonas Björk via ase-users <
ase-users at listserv.fysik.dtu.dk> a écrit :

> Hi!
>
> “Recent” versions of the VASP calculators give the following error when
> the Atoms object does not have periodic boundary conditions in all three
> directions:
>
> ase.calculators.calculator.CalculatorSetupError: Vasp cannot handle
> non-periodic boundaries. Please enable all PBC, e.g. atoms.pbc=True
>
> It seems a bit unnecessary. In some cases it is convenient to have the PBC
> of the Atoms object set in 1D or 2D even when performing calculations with
> VASP using vacuum in directions of non-periodicity, just to store
> information about the material’s periodicity.
>
> To me, it seems appropriate to replace this error message with a warning.
>
> Best wishes,
> Jonas
>
>
> ---------------------------------------------------------------------
> Jonas Björk, PhD
> Senior Lecturer of Theoretical Chemistry
>
> Materials Design Division
> Department of Physics Chemistry and Biology, IFM
> Linköping University
> Sweden
>
> Phone: +46 13 28 25 61
> Google scholar: https://bit.ly/3GvptJQ
> ---------------------------------------------------------------------
>
>
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