Changing default k-point density

WMD-group / kgrid

Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations

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Changing default k-point density #8

Open utf opened 4 years ago

utf commented 4 years ago

Did you see this paper: https://www.sciencedirect.com/science/article/abs/pii/S0927025619300813

Looking at figure 2, it seems like you should be able to define cut-off lengths that will give convergence for ~90 % of semiconductors and metals (using two separate cutoffs).

It might be nice for kgrid to default to these cut-offs, maybe with a --metal option to change to the default metal cutoff.

ajjackson commented 4 years ago

I'm not averse to playing with the defaults. I think the current value was essentially inherited from Graeme Watson.

So the proposal would be to

change the default cutoff to whatever is recommended in that paper
add a --metal option which sets a higher default, more suitable for metals
do some argparse magic so --metal and --cutoff conflict