[ase-users] Question about error in VASP calculator

[Jonas Björk]

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


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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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