Hi, Kay, it happened during INTEGRATE step.
I used REFINE(INTEGRATE)=BEAM ORIENTATION AXIS CELL ! DISTANTCE and all the warning is gone. I will also try your suggestion to see if it gives any difference. REFINE(INTEGRATE)=DISTANCE BEAM ORIENTATION ! AXIS CELL Thanks! Charles On Mon, Sep 22, 2014 at 5:57 AM, Kay Diederichs < kay.diederi...@uni-konstanz.de> wrote: > Charles, > > your posting does not provide enough detail to base advice on. > > First of all, it's a warning and probably there is no reason to worry - > but one has to look at the .LP files to be sure. > > Second, it is not clear whether the warning is printed by IDXREF or by > INTEGRATE. > > If it's IDXREF and you use > REFINE(IDXREF)=CELL BEAM ORIENTATION AXIS ! DISTANCE > then just try a different (preferrably larger) SPOT_RANGE (of course > re-run COLSPOT). > > If it's INTEGRATE that prints the warning then you should probably use > REFINE(INTEGRATE)=DISTANCE BEAM ORIENTATION ! AXIS CELL > if you don't do it like that already (one should use this in any case, and > generate_XDS.INP sets it up like this). > > There is of course the possibility that something is wrong with your data > (e.g. beam dump or dying crystal), starting at a specific frame. In such a > case INTEGRATE may also print this kind of warning, but it should be > obvious from the other output in INTEGRATE.LP what's going on. > > I suggest to use XDSGUI because the graphics give you a fast way to spot > problems. > > HTH, > > Kay > > On Thu, 18 Sep 2014 16:44:28 -0400, CPMAS Chen <cpmas...@gmail.com> wrote: > > >Hi, there, > > > >I saw some warning info during XDS data processing, > > > >!!! WARNING !!! REFINEMENT DID NOT CONVERGE > > LAST CORRECTION SHIFT WAS 6.1E-02 (should be < 1.0E-03) > > > > > >I have tries the suggested method, > > > >REFINE(IDXREF)=CELL BEAM ORIENTATION AXIS ! DISTANCE > > > >This warning is still there. > > > >Are there other options I can try to make this converge? > > > >Thanks! > > > >Charles > > > > > > > > > >-- > > > >*************************************************** > > > >Charles Chen > > > >Research Associate > > > >University of Pittsburgh School of Medicine > > > >Department of Anesthesiology > > > >****************************************************** > > > -- *************************************************** Charles Chen Research Associate University of Pittsburgh School of Medicine Department of Anesthesiology ******************************************************
