[CP2K-user] [CP2K:19138] Crash in combining D3_EXCLUDE_KIND and .xyz reading

[Jürg Hutter]

Hi

you have
D3_EXCLUDE_KIND 135..198
in your input, but only 6 KINDS, so 135-198 is out of range.

Why did it work with a cif file? Probably CP2K generated a different Kind for each atom in the cif file.
We fixed this behavior for most types of cif files, but you are either using an older version or
found an new type of cif files.

regards
JH

________________________________________
From: 'Niccolò Bancone' via cp2k <cp2k at googlegroups.com>
Sent: Monday, July 24, 2023 4:50 PM
To: cp2k
Subject: [CP2K:19136] Crash in combining D3_EXCLUDE_KIND and .xyz reading

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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