matsmcfly I am obtaining an error when I try to write out the cif file following Rietveld refinement of the structure. The first line of the structure coordinates will be written and then the error occurs. The error that pops up in the Topas window is "Equation error for C__~ in get_s". The cif file is written but only the first line in the coordinates list and the unit cell parameters. The cif is being written using the Out_CIF_STR(file.cif) line which is in the correct structure block. Does anyone know what is causing this error and whata fix might be? Thanks, Martin
johnsoevans I don't remember that macro failing. Is there anything unusual in your str? Does it have strange site names containing odd characters? All I can suggest is simplifying it down gradually to see where error is.
matsmcfly Nothing too unusual at all I would say - it is a 2 phase mixture with standard site labels (O6, O7 etc). I have commented out parts of the input until only one component is left and the error persists. Why it writes the first line of the coords i.e. one atomic position and then fails is the part that I find most confusing. I will continues to play around with the input to see if we can narrow down the source of the matter. Thanks.
rowlesmr Can you share the input file? I'm interested in getting proper pdCIF output from Topas, and seeing how it fails is edifying. Matthew
matsmcfly rowlesmr wrote Can you share the input file? I'm interested in getting proper pdCIF output from Topas, and seeing how it fails is edifying. Matthew Hi Matthew, yes happy to share. Would you prefer I email to you or post in this thread?
chrom Turns out, I named an occupancy variable "x" which is a special variable for the x position. Renaming it to something else makes the export work