Crash on multiple machines about xtb4stda HOT 3 CLOSED

Adding a raw in the path for wget tells GH to provide you with the actual file instead of its HTML view:
https://github.com/grimme-lab/xtb4stda/raw/master/.param_stda1.xtb

from xtb4stda.

Strange, looks like an out-of-bounds error in the reading routine for the sTDA-xTB parameter file. xtb4stda reads the atomic number directly from the $Z=<num> field in the .param_stda{1,2}.xtb file, the atomic number corresponds to the internal storage location where the timestamp is written to. The upper bound of the parameter arrays is 94, here we apparently want to write at 98, which is, of course, out-of-bounds.

Could you verify that your parameter file does not contain any $Z=98 for any particular reason?
@mdewergi could you help investigating here?

from xtb4stda.

Oops, it was actually my fault. You are indeed correct and the .param_stdaX.xtb were totally wrong: I must have used the wrong url to wget them (twice!) and it gave me HTML files. With the actual parameter files, everything seems to work.

Sorry for the trouble!

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