[ase-users] Question about error in VASP calculator

[Gaël Donval]

Hi both,

The reason it's like this is Vasp is using planewaves and is intrinsically 3D periodic.

There should be no reason ever to use a less-than-3D input file for use with Vasp or if that's the case, you have to specify how your less-than-3D structure must be converted to an approximately equivalent 3D one. There is \*always\* some amount of manual intervention involved. If that transform was unambiguous and unique, a warning might have been enough.

What I suggest instead is defining a function to explicitly transform non-pbc structures into 3D-periofic-with-vacuum ones, setting all pbcs to true. If it's not already in ASE, I would definitely be for adding something like that somewhere like in ase.geometry. It's clean, it does what you want and it does not have to break any assumption anywhere.

I also want to stress that

struct.pbc = True

is literally all you have to write if you don't care. ase.io.read might even have a pbc argument (don't quote me on this, I'm unsure).

Again, pbc is an important property and lying about them to everyone depending on the calculator is not a good idea.

Best,
Gaël






\-------- Original Message --------
On 3 Jun 2022, 10:55, Petr Grigorev via ase-users < ase-users at listserv.fysik.dtu.dk> wrote:

>
>
>
> Hello everyone,
>
>
>
>
> I oftenly use VASP in the scenario described by Jonas and would agree with him that warning would be more suitable.
>
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> Best regards,
>
> Petr
>
>
>
> Le ven. 3 juin 2022 à 10:02, Jonas Björk via ase-users <[ase-users at listserv.fysik.dtu.dk][ase-users_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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