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
