2,684
edits
Problems: Difference between revisions
→IDXREF prints !!! WARNING !!! message
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The reason for the indexing failure in these cases seems to be the fact that the crystal changed its orientation within the SPOT_RANGE by more than ~ 0.1°. | The reason for the indexing failure in these cases seems to be the fact that the crystal changed its orientation within the SPOT_RANGE by more than ~ 0.1°. | ||
=== IDXREF produces too long axes === | |||
This may (rarely) happen when MAXIMUM_NIMBER_OF_JOBS is > 1. In this case, different JOBS' COLSPOT runs may report some reflections twice in SPOT.XDS. Since their phi values are close, they correspond to long unit cell parameters. This happens more easily if the mosaicity is high and therefore reflections extend over the borders between JOBs. | |||
This effect may be mitigated by having as many SPOT_RANGEs as JOBs, and leaving gaps between the SPOT_RANGEs. | |||
=== IDXREF prints !!! WARNING !!! message === | === IDXREF prints !!! WARNING !!! message === | ||
If you see | If you see | ||
!!! WARNING !!! REFINEMENT DID NOT CONVERGE | !!! WARNING !!! REFINEMENT DID NOT CONVERGE | ||
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This problem occurs if the DISTANCE is large, and XDS cannot refine it meaningfully. | This problem occurs if the DISTANCE is large, and XDS cannot refine it meaningfully. | ||
If this does not help, try to refine even less items, e.g. leave out AXIS. | |||
=== IDXREF.LP does not show the expected lattice === | === IDXREF.LP does not show the expected lattice === | ||