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Hessian calculation with non-equilibrium geometry crashes instead of printing a warning #1053

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ppinski-hqs opened this issue Jun 19, 2024 · 1 comment
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@ppinski-hqs
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Describe the bug
Attempting to calculate the Hessian of a non-equilibrium geometry with GFN-FF (without --strict option) causes an error instead of a warning.

To Reproduce
Steps to reproduce the behavior (files inside the attached archive c2h4.zip:

  1. happens with attached input file c2h4.xyz
  2. start xtb (binary release version 6.7.0) with: xtb c2h4.xyz --hess --gfnff --verbose >stdout 2>stderr
  3. run xtb
  4. output inside the attached archive, files stdout and stderr

Expected behaviour
I would expect the Hessian to be calculated for the non-equilibrium geometry, maybe with a warning, but without crashing.

Additional context
Without the --gfnff flag (that is with GFN2-xTB), a warning about an incompletely optimized geometry appears, but the Hessian is calculated nonetheless.

@ppinski-hqs ppinski-hqs added the unconfirmed This report has not yet been confirmed by the developers label Jun 19, 2024
@ppinski-hqs
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This seems to be a special case of issue #1054, so closing this issue for now.

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