[CP2K-user] [CP2K:14121] PM6 wrong atom in population analysis

hut... at chem.uzh.ch hut... at chem.uzh.ch
Tue Oct 27 16:40:41 UTC 2020


This is a bug. It prints the first two letters of the atomic name, not
the atomic symbol. We will correct this in the next release.
The calculation of the charges is correct.


Juerg Hutter
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland

-----cp... at googlegroups.com wrote: -----
To: "cp2k" <cp... at googlegroups.com>
From: "Stanislav Šimko" 
Sent by: cp... at googlegroups.com
Date: 10/27/2020 10:14AM
Subject: [CP2K:14121] PM6 wrong atom in population analysis

Dear developers,

I'm not sure if it's a problem in my input or there indeed is a bug, but I noticed that atom type(s) are wrongly recognized in the population analysis section when I try to use PM6 method.

In my specific case, N (Nitrogen) is printed out as Ni (I assume Nickel).
The same behavior is observed for one of the older dev branches (v8.0, git:c1d396c) and the stable 6.1 version. 

I haven't observed such issues for an equivalent system with DFT/PBE.

I attach my input + a random a test dummy structure that reproduces the problem.

Thank you for help!
Best regards,
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[attachment "test2.xyz" removed by Jürg Hutter/at/UZH]
[attachment "pm6_in.txt" removed by Jürg Hutter/at/UZH]

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