[sharp-discuss] One problem about scaleit

Lou Zhiyong louzy@xtal.tsinghua.edu.cn
Thu, 01 May 2003 09:59:54 +0800


Dears Sir/Madam,
When doing some work in autoSHARP,  I have met one problem in step of 
 "3. Using merged and unscaled data", the error message in log file is 
as follows:

 Number of reflections considered            :   12292
 Number of reflections rejected (> DEL)      :       0
 Number of reflections rejected (Mod DEL < 0):       0
 Number of reflections rejected (FP<SIGCUT)  :       0
 Number of reflections rejected (FP>FPMAX)   :       0
 Number of reflections rejected (FPH<SIGCUT) :       0
 Number of reflections rejected (FPH>FPHMAX) :       0



    SH ECALC:  **** ERROR - Empty shell - increase NSHELL.                                                 
ELL   NO OF REFLS   RESOLUTION    MEAN DSTAR^3     MEAN F^2    SMOOTHED F^2    MEAN E^2-1     MEAN(E^2-1)^2

        1           404         9.48        0.000597       78372.          72118.         0.101             2.134
        2           407         7.55        0.001748       67001.          58082.         0.150             2.165
        3           411         6.60        0.002898       25901.          35864.        -0.296             1.137
        4           432         6.00        0.004048       18012.          20161.        -0.137             0.721
        5           400         5.57        0.005199       17285.          18555.        -0.084             0.846
        6           417         5.25        0.006349       20790.          21726.        -0.051             1.554
        7           397         4.98        0.007500       27416.          27885.        -0.016             1.997
        8           411         4.77        0.008650       35605.          33959.         0.052             1.476
        9           418         4.58        0.009800       38305.          36910.         0.044             2.841
       10           412         4.43        0.010951       36355.          37050.        -0.015             1.305
       11           408         4.29        0.012101       36723.          34592.         0.059             2.065
       12           426         4.17        0.013252       29987.          32125.        -0.058             1.099
       13           413         4.06        0.014402       30379.          29256.         0.029             1.542
       14           347         3.96        0.015552       27027.          29888.        -0.094             0.982
       15           297         3.87        0.016703       33211.          29741.         0.127             0.895
       16           384         3.79        0.017853       27830.          27109.         0.045             1.323
       17           220         3.71        0.019003       20045.          16367.         0.133             2.209
 ECALC:  **** ERROR - Empty shell - increase NSHELL.
 Times: User:       0.1s System:    0.0s Elapsed:    0:01



Where can I increase the NSHELL? In sharp interface or in some other place?

Thank you very much!

Best Regards,
Zhiyong Lou