<div>Dear <span>Jürg,</span></div><div><span><br /></span></div><div><span>Thank you for your answer.</span></div><div><span>I generate the cif files with VESTA 3.5.7, I don't know if it can help.</span></div><div><span><br /></span></div><div><span>I have performed a couple of other tests on a system with 230 atoms in the unit cell.</span></div><div><span>With the cif format, the </span>D3_EXCLUDE_KIND works with any number between 1 and 230, that is, with any number equal or smaller than the total number of atoms. When I write a number equal or higher than 231 I get the segmentation fault error.<br /></div><div><br /></div><div>With the xyz format, the D3_EXCLUDE_KIND works with any number between 1 and 6, that is, equal or smaller than the number of atomic kinds I specify in the input I sent two days ago. If the number is 7 or higher, I get again the segmentation fault.<br /></div><div><br /></div><div>So actually it seems right as you wrote, that is, when reading my cif file I get a number of atomic kinds equal to the number of atoms.<br /></div><div><span><br /></span></div><div>I have been looking for a print option of the Grimme's parameters of each atom to check this hypothesis but I was not able to find it. Is there one?<br /></div><div><br /></div><div>Thank you again.</div><div>Regards,</div><div>Niccolò<br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">Il giorno martedì 25 luglio 2023 alle 15:49:38 UTC+2 Jürg Hutter ha scritto:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi
<br>
<br>you have
<br>D3_EXCLUDE_KIND 135..198
<br>in your input, but only 6 KINDS, so 135-198 is out of range.
<br>
<br>Why did it work with a cif file? Probably CP2K generated a different Kind for each atom in the cif file.
<br>We fixed this behavior for most types of cif files, but you are either using an older version or
<br>found an new type of cif files.
<br>
<br>regards
<br>JH
<br>
<br>________________________________________
<br>From: 'Niccolò Bancone' via cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>>
<br>Sent: Monday, July 24, 2023 4:50 PM
<br>To: cp2k
<br>Subject: [CP2K:19136] Crash in combining D3_EXCLUDE_KIND and .xyz reading
<br>
<br>Dear all,
<br>
<br>I am facing problems in performing calculations when I try to read a .xyz file while the D3_EXCLUDE_KIND keyword is active.
<br>I get a segmentation fault error every time I try to combine the two conditions listed above.
<br>
<br>I have tested the calculations ENERGY, GEO_OPT, CELL_OPT and BAND on two different machines.
<br>I also tried both the .popt and .psmp and different cp2k versions, namely 8.2, 9.1, 2022.2.
<br>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.
<br>
<br>In all my attempts I got the same error.
<br>
<br>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.
<br>
<br>I am really out of ideas and i am starting to wonder if there is a bug related the the D3_EXCLUDE_KIND keyword.
<br>
<br>Has anybody ever faced such a situation?
<br>
<br>Best,
<br>Niccolò
<br>
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