Fit output and Tolerances

[DocMaly]

I have a question about the actual meaning of the fit output values
FINAL X(I), D(I) and G(I). My understanding is that FINAL X(I) is the
optimized parameter, however is D(I) the error and G(I) the gradient
of the hessian? Also, is it possible to change the tolerance values
that determine the stop criteria of the fit?

Thanks,
Thorsten

[Mikhail Veshtort]

Hi Thorsten,

Yes, X(I) is the optimized parameter, and, if I remember correctly,
D(I) is some (method-dependent) scaling parameter, and G(I) is the
magnitude of the gradient. The stop tolerances and other parameters
can be changed, which is described very briefly in the manual (see the
table of internal variables). But if you want more information, you'll
have to look up the original papers on this optimization routine (Refs
73 & 74 in the spinev JMR paper).

Best,
Mikhail