nprietveld
Dear All,
I collected at a synchrotron source two dataset on the same sample, with different wavelength. Trying a combined refinement, when I put the sherical harmonics correction "spherical_harmonics_hkl sh" in the "for xdds" loop the refinement ends in error: "Parameter sh is defined more than once with different values or equations". I obtain the odd "Parameter m55fa83cd_244 is defined more than once with different values or equations" error if I try to use a "distance_restrain" instruction.
Any help/suggestion is welcome.
best regards Natale Perchiazzi
johnsoevans
Dear Natale,
I think there are some differences between different topas versions. However you ought to be able to put distance restraints in an individual str section of your input file.
With the spherical harmonic you can also put a sh in each str, but you'll have to give each a different name (e.g. sh1 and sh2). You ought to then be able to link the parameters between sh1 and sh2.
To check things are working how you expect, I'd suggest starting with two unlinked sh corrections and doing the refinement. Perhaps then visualise each sh with "normals_plot = sh1;". Then link coefficients. If you look in topas.log (in your main topas directory) you'll see the language needed.
John
nprietveld
Dear John,
my Topas version is 4.1. In my inp file I have a for xdds { section with nested for strs n to n { section for each phase. If I put the "distance_restrain" instruction within the needed for strs section, I obtain the error I mentioned. I can put "distance_restrain" instructions within each of the two xdd section, getting no error but unfortunately also small differences in the restrained distances.
Suggestions welcome!
Natale
nprietveld
Dear All,
following my preceeding posts about a combined refinement with two datasets. I noticed an odd Topas behaviour,
when I try to put distance_restrain instructions in the for strs section. Namely, if I open Jedit and launch Topas, the program runs the first time only without error, but I can notice that the output refined distances in the distance_restrain instructions are wrong, different from the correct ones I can find in the append_bond_lengths sections.
If I subsequently try to run again a refinement, then Topas ends in error. If I closeTopas and launch it again, then the program runs, and the refinement goes on with the same results.
Suggestions welcome!
Natale
alancoelho
Hi Natale
Version 4.1 and 5 has problems with penalties in "for {}" loops. Take the penalties outside the loop and it should work. Let me know if you still have problems.
cheers
alan