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Quick question about k_point and periodic boundary conditions #2818

Answered by stevengj
pwflanigan asked this question in Q&A
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You are making a category errork_point is not the kind of thing you think it is.

For periodic or Bloch-periodic/quasi-periodic boundary conditions, the period in each direction is always corresponding the cell size. This has nothing to do with k_point. There is never a "gap".

k_point specifies a phase relation between one period and the next. k_point=(0,0,0) corresponds to ordinary periodic boundaries. The elements of k_point have units of 1/distance, so k_point=(sx,sy,0) is nonsensical (wrong units). From the manual:

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