Bad geometry convergence extraction
I found this this entry (entry_id: oDNOV2gZM8Ts9LCiUcKfmWuKk07l, upload_id: CXorGZWOS3Khzk7QCIwtQA), which highlights several areas where our presentation of the convergence criteria in a geometry optimization should be improved. The figure shows how the convergence criterion were apparently reached at step 7, yet the relaxation still continues. In reality, the output shows that none of the 4 criteria were met at step 7.
This teaches us that:
-
The extraction of the convergence parameters in Crystal
have to be double-checked. -
The GUI could be more explicit in which stopping criterion is shown (namely convergence_tolerance_energy_difference
). @himanel1 @ Adrianna Wojas: how do you think that we could better convey the full range of criteria in the GUI? Some codes stop once 1 is met, other require all to be met... Should we for example have tabs following multiple properties (see above), each with 1 or 2 convergence criteria lines? -
Moreover, also wavefunction can be used as a convergence criterion and should be added.