chloec19
Hello,
I am using topas 4 to refine TOF neutron data, but I would like to output the data/fit/difference from a Rietveld in d-spacing instead.
I've tried the below, but it didn't like it.
xdd_out file load out_record out_fmt out_eqn
{
" %11.5f\t" = D-spacing;
" %11.5f\t" = Yobs;
" %11.5f\t" = Ycalc;
" %11.5f\n" = Yobs-Ycalc;
}
V. grateful for any advice. Thanks, Chloe
johnsoevans
Chloe,
D_spacing is only defined for the hkl reflections.
You probably have a tof calibration such that:
tof = difa*d^2+difc*d+zero
If difa and zero are 0 (or very close and you just need a graphic for publication) you can then output dspacing as:
" " %11.5f " = X/difc;"
If difa/zero are significant then you'll need a slightly more complex expression.
John