[CP2K-user] [CP2K:19136] Crash in combining D3_EXCLUDE_KIND and .xyz reading

['Niccolò Bancone' via cp2k]

Dear all,

I am facing problems in performing calculations when I try to read a .xyz 
file while the D3_EXCLUDE_KIND keyword is active.
I get a segmentation fault error every time I try to combine the two 
conditions listed above.

I have tested the calculations ENERGY, GEO_OPT, CELL_OPT and BAND on two 
different machines.
I also tried both the .popt and .psmp and different cp2k versions, namely 
8.2, 9.1, 2022.2.
The structures I have been testing are 3D and 2D periodic systems of 
different extensions (118 to 294 atoms in the unit cell), involving both 
ionic and molecular crystals.

In all my attempts I got the same error.

What confuses me the most is that if I perform exactly the same calculation 
reading a .cif file instead of the .xyz the calculations work perfectly 
when the D3_EXCLUDE_KIND keyword is active.

I am really out of ideas and i am starting to wonder if there is a bug 
related the the D3_EXCLUDE_KIND keyword.

Has anybody ever faced such a situation?

Best,
Niccolò

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