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A warning is currently issued if the temperature is outside of the range [0.01, 3.5] Hartree. A message is then printed that the "normal temperature range for atoMEC is 0.01 - 100 eV". There are two problems here:
The printed range does not actually match correctly to the range which triggers the warning
100 eV is a bit of a random choice. We can certainly do temperatures that high, indeed we can often reach up to 1000 eV. It depends on the density.
I think we should essentially scrap these warnings. Somewhere in the documentation we should include a section on calculation issues in which we can mention the conditions under which atoMEC struggles, and possible strategies in those cases,
The text was updated successfully, but these errors were encountered:
Part 1 is fixed by PR #209. Part 2 is somewhat addressed in PR #208, in that the temperature range is adjusted to a better one. But this issue remains because the choice of range is still somewhat random.
A warning is currently issued if the temperature is outside of the range [0.01, 3.5] Hartree. A message is then printed that the "normal temperature range for atoMEC is 0.01 - 100 eV". There are two problems here:
I think we should essentially scrap these warnings. Somewhere in the documentation we should include a section on calculation issues in which we can mention the conditions under which atoMEC struggles, and possible strategies in those cases,
The text was updated successfully, but these errors were encountered: