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Temperature warnings need changing #147

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timcallow opened this issue Aug 17, 2022 · 1 comment
Open

Temperature warnings need changing #147

timcallow opened this issue Aug 17, 2022 · 1 comment

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@timcallow
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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:

  1. The printed range does not actually match correctly to the range which triggers the warning
  2. 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,

@timcallow
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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.

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