Position Operator in Trigonal lattice
For a trigonal lattice Wannier90 will choose different shells depending on the lattice angle. For certain angles there are two plausible choices, eg
+----------------------------------------------------------------------------+ | Distance to Nearest-Neighbour Shells | | ------------------------------------ | | Shell Distance (Ang^-1) Multiplicity | | ----- ----------------- ------------ | | 1 0.694489 6 | | 2 0.834672 2 | | 3 0.845305 6 | | 4 1.102143 6 | | 5 1.281969 6 | | 6 1.302703 6 |
We could choose shells 1 and 2 (8 b-vectors), or shells 1 and 3 (12 b-vectors). By default Wannier90 chooses the inner most shells, (ie 1 and 2). Below we compare the two choices. As expected, by using the inner most shells the position operator is closer to the true position operator (smaller b-vectors) but the position operator is less spherically symmetric (fewer b-vectors). But the differences are small and I would conclude that either choice is ok (using the inner shells requires 4/12 fewer operations).