[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