Dear Troels,
I have solved the problem. There was apparently some confusion with those who
have performed the measurements. Now, that all inputs are given in the correct
format and the correct nucleus is specified, relax works like a charm and the
results are physically reasonable.
I think
Hi,
I wanted to ask whether there is an example data set of relaxation data,
PDB and results that I could use to see whether I get the same results and
thus am using the software correctly in order to find out whether it's the
handling of the programm or the supplied data that causes trouble.
Hello Edward,
I understand that the strict convergence criteria are neccessary. When I
set the max_iter parameter to just 30, I get very similar results as to
when I reduce the opt_tol. I guess the model is just not converged.
You were quite right, the negative te values are very close to zero,
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