Liz (& others), A couple of points: 1) The format for the (default) "STD" GSAS powder data file has 10 values per record in "I2,F6" (in FORTRAN speak) for each data point. Thus each entry can be no larger than 999999 (no decimal point is needed). The "I2" field is the number of detectors used to measure that intensity (blank = 1). If you must rescale the data to fit use the "ESD" format and enter the correct values of the esd using proper error propagation. 2) The upper limit on the number of data points in a single powder pattern is 90000. Bob Von Dreele
________________________________ From: Liz Harvey [mailto:[EMAIL PROTECTED] Sent: Mon 7/31/2006 12:06 PM To: rietveld_l@ill.fr I found that the problem with opening these files in GSAS related to the high intensity of some of the reflections. GSAS doesn't seem to like intensities above 99 999 in an ESD type data file. After scaling the intensities down, the converted .dat files opened in GSAS as normal. Thanks for you suggestions Liz Liz Harvey wrote: > Hello all, > > I'm having real difficulty opening a data file for a synchrotron > diffraction pattern in GSAS. I've been taking the raw data (Ascii: > 2theta,I,standard dev) and converting it to GSAS ESD format using the > Powder 4 software. So far, so good - the GSAS .dat file looks fine, > but when I try to create a histogram in GSAS (using EXPGUI), I'm > informed that a Fortran error of type 115 on unit 12 has occured, and > the histogram isn't created. > > At first I assumed this was a problem with the length of the file > (there are about 33 000 data points) - does anyone know if there is a > size limit on the files that GSAS can handle? However, when I tried > removing half of the data points from the end of the file, I got the > same response from GSAS. This has confused me because I've opened a > number of similar files run at different wavelengths, which are longer > than my edited version of the file that doesn't work. > > There doesn't seem to be a problem with the raw data - it opens fine > in full prof (but I'd like to use GSAS if possible to refine the > structure). > > Has anyone encountered similar problems, or got any suggestions on how > to rectify this? > > Thanks > > Liz Harvey
