If you have phenix % cctbx.form_factor_query element=Br wavelength=13474.00 unit=ev
Information from Sasaki table about Br (Z = 35) at 13474.0 ev fp: -9.48706 fdp: 1.36565 I don't know enough about chooch or gsl to answer your question about what is going wrong. Bill Truc Kim wrote: > Hello everyone, > I used CHOOCH program to find f' and f" value for bromide. My input file > was > modified that the 1st column is the energy and 2nd column is X-ray flux. > Could you tell me the problem when I got the following information: > > Spectrum over br K edge at theoretical energy of 13474.00 eV > Warning: Insufficient data - assuming constant value of 3.621363 in > normalisation > gsl: qag.c:261: ERROR: could not integrate function > Default GSL error handler invoked. > Abort > > > Thank you very much, >