[ase-users] Question about error in VASP calculator

[Jonas Björk]

On 6 Jun 2022, at 01:33, Adam Jackson via ase-users <ase-users at listserv.fysik.dtu.dk<mailto:ase-users at listserv.fysik.dtu.dk>> wrote:

<snipping some back-and-forth about VASP PBC errors>

> Also warnings don't work. Only developers care about them generally: you'll always get people come over here to ask why pbcs are not honoured when using vasp (yes, in spite of how stupid that may seem to you, everyone is at a different stage of understanding).

Yes, unfortunately VASP users are well-trained to ignore enormous attention-grabbing warning messages. I believe quite a large fraction of useful production calculations contain them.

I think someone mentioned earlier in the thread the possibility of having an argument in the calculator to ignore the PBC. If going for such a solution the calculator would not do anything that the user is not aware of. And it could be implemented for the different plane wave calculators to make things consistent.

Best wishes,
Jonas


To me a warning generally is something along the lines of “I can still run, but you should know this is weird.” But conceptually if some PBC are False the user is explicitly asking VASP to perform a calculation it cannot. We cannot tell if the user was aware of the existence of atoms.pbc when they did this. The Calculator could automatically mutate the Atoms with atoms.pbc=True and raise a warning before running a valid calculation instead – but it isn’t nice to mutate Atoms without permission.

Whatever solution we choose, it would be nice if it was consistent across the various plane-wave calculators. What is the current situation in that regard? This really is not a special VASP problem; if we treat it as such then ASE remains more fragmented than it needs to be.

All the best,
Adam

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