k-point output
Generating cells for electronic structure calculations from CIF files
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torbjornb
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Had the k-point creation been added in cif2cell so far?
Quick answer: This request makes total sense. Please tell me which program you want supported and how you want the automated setting to work, and it is probably a quick job to implement it.
More elaborate answer: There is in fact some support for this for some programs, for instance VASP and ... a couple of other programs? I forget. But it is not a generic feature. It would be possible to add, but it requires more in-depth knowledge of the individual electronic structure programs than I possess. Overall, it has been implemented as part of the '--setup-all' flag, for those programs that support that flag (not yet many). So far, it has used a 'k-point density' measure for doing this, defaulting to 0.2 reciprocal angstroms, which was just a number I have noticed is nearly always converged, for common DFT properties. Return to the Quick answer for how to proceed from here.
cheers,
Torbjörn