rowlesmr
Is there anyway to find out what is causing this to occur? (In TA6)
As far as I can tell,I've properly constrained everything associated with a FWHM.
I seem to recall somewhere, there was a flag to use the absolute value of FWHM. Am I wrong?
rowlesmr
A little debugging lead me to fix cell prms of one phase, and that solved a FWHM problem?
alancoelho
In V6 the keyword force_positive_fwhm can be used. Be careful as it modifies the meaning of your equations. IMO the cause of the negative FWHM should be identified rather than use force_positive_fwhm.
rowlesmr
That's what I was trying to do. I was fixing every prm associated with a peak shape. Eventually, I fixed my cell prms, and it went away.
How is FWHM affected by peak positions?
Is there any output I can look at to show me which prms are doing what and how they lead to negative FWHM?
alancoelho
You could output the total gauss_fwhm and total lor_fwhm by getting the lor_conv and gauss_conv objects and using phase_out; ie.
phase_out file append load out_record out_fmt out_eqn
{
"%4.0f " = H;
"%4.0f " = K;
"%4.0f " = L;
" %9g " = Get(lor_conv);
" %9g\n" = Get(gauss_conv);
}
If using pv peak types the you can simply output the pv_fwhm parameter using phase_out.
Cell parameters should have limits especially for small weight_percents.