2,652
edits
Problems: Difference between revisions
→IDXREF ends with !!! ERROR !!! message
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JOB= DEFPIX INTEGRATE CORRECT | JOB= DEFPIX INTEGRATE CORRECT | ||
and then continue to run XDS. In other cases you may want to change SPOT.XDS, or other keywords in [[XDS.INP]] (see also below). But in any case this is an important alert that should make you check the correctness of the parameters that describe the data collection (X-RAY_WAVELENGTH, DETECTOR_DISTANCE, ORGX, ORGY, OSCILLATION_RANGE, NAME_TEMPLATE_OF_DATA_FRAMES). | and then continue to run XDS. In other cases you may want to change SPOT.XDS, or other keywords in [[XDS.INP]] (see also below). But in any case this is an important alert that should make you check the correctness of the parameters that describe the data collection (X-RAY_WAVELENGTH, DETECTOR_DISTANCE, ORGX, ORGY, OSCILLATION_RANGE, NAME_TEMPLATE_OF_DATA_FRAMES). | ||
=== IDXREF print !!! WARNING !!! message === | |||
If you see | |||
!!! WARNING !!! REFINEMENT DID NOT CONVERGE | |||
LAST CORRECTION SHIFT WAS 6.1E-02 (should be < 1.0E-03) | |||
then try the following: find the line | |||
REFINE(IDXREF)= ... | |||
in XDS.INP. If it is commented out with a !, remove the !. Then, change it to have | |||
REFINE(IDXREF)=CELL BEAM ORIENTATION AXIS ! DISTANCE | |||
i.e. remove DISTANCE from the list of refinable parameters. Once that is done, save XDS.INP and re-run the IDXREF step. | |||
=== IDXREF.LP does not show the expected lattice === | === IDXREF.LP does not show the expected lattice === | ||