jnylen
My .a-files are now empty and my .hkl-files has just one reflection written multiple times. It has worked before and now it doesn't. Using the Out_for_cf(file) and Out_cf_hkl(file).
Also tried with the alvo4-pawley.inp from the tutorials and simply added the above macros at the end of the file and all bogus.
....
c @ 9.13604`
al @ 96.18694`
be @ 107.23908`
ga @ 101.39956`
TCHZ_Peak_Type(@, 0.02141`,@,-0.02592`,@, 0.00933`,, 0,@, 0.18805`,, 0)
Out_for_cf(alvo4jn.a)
Out_cf_hkl(alvo4jn.hkl)
Any idea what I might be doing wrong?
Thank you.
alancoelho
Hi jnylen
The hkls in your INP file was probably created prior to adding the Out_for_cf macro. To fix the problem then:
- delete all hkls from the INP file
- insert the Out_for_cf macro
- run the INP file
This will recreate the hkls with names given to the intensities that will match that given in the Out_for_cf macro.
cheers
alan
jnylen
Hmmm, it did solve that problem, or so I think, but now I get an error message that I've never gotten before 'Cannot locate a from lor_fwhm in data structures' and haven't been able to get around that.
As you probably can tell I am a rookie at this but would greatly appreciate help.
Johanna
Update: Did not solve the problem unfortunately. I tried a new data set on different computer with brand new .inp-file (i.e. no copy/paste from previous inp-files). It runs the Pawley refinement, but still only lists 23 (1 1 0) reflections in the hkl-file and a-matrix empty. Looking at the graphics it is indexing the pattern correctly.