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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 | ||
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6 0.0098829 0.0070246-0.0042191 1430. 0.50 -0.50 -0.44 <---- same here | 6 0.0098829 0.0070246-0.0042191 1430. 0.50 -0.50 -0.44 <---- same here | ||
7 -0.0030325 0.0110238 0.0056577 1422. -0.50 0.50 -0.44 <---- and here | 7 -0.0030325 0.0110238 0.0056577 1422. -0.50 0.50 -0.44 <---- and here | ||
... | ... | ||
If it is not a case of SEPMIN and CLUSTER_RADIUS being too large (see above), try to increase INDEX_ERROR - in this case, it indexes beautifully with INDEX_ERROR=0.14 . | If it is not a case of SEPMIN and CLUSTER_RADIUS being too large (see above), try to increase INDEX_ERROR - in this case, it indexes beautifully with INDEX_ERROR=0.14 . | ||