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→Difference vectors are neither integers nor halfs
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=== Difference vectors are neither integers nor halfs === | === Difference vectors are neither integers nor halfs === | ||
This can happen if SPACE_GROUP_NUMBER is wrong, i.e. the user "forces" a lattice (e.g. body-centered) that does not match the true one (which may be primitive). So the first thing to try is SPACE_GROUP_NUMBER=0. | |||
Sometimes, IDXREF nevertheless finds no good lattice: | |||
# COORDINATES OF VECTOR CLUSTER FREQUENCY CLUSTER INDICES | # COORDINATES OF VECTOR CLUSTER FREQUENCY CLUSTER INDICES | ||