[CP2K-user] [CP2K:18167] williams potential

[Krack Matthias (PSI)]

Hi

The force field is not properly defined in your input, e.g. a SHELL_CHARGE is set but no CORE_CHARGE. It is difficult to check the other parameters, because you did not specify the force field parameters for CeO2 which you want to use. The &CHARGE sections for rigid ion potentials should not appear when you specify &SHELL sections for a core-shell model. There is also no need to specify initially in addition to the &COORD section a &SHELL_COORD and a &CORE_COORD section. The &KIND sections can be dropped, because these are not considered by the Fist module. I am also not sure, if the lattice vectors and the atomic coordinates are matching and thus will represent the fluorite structure of CeO2 with PBC properly.

Best

Matthias

From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of elephant gogogo! <qumingzizhemenan at gmail.com>
Date: Friday, 9 December 2022 at 13:07
To: cp2k <cp2k at googlegroups.com>
Subject: [CP2K:18166] williams potential
Dear CP2K users,

I have found 5 different potentials from the literatures, but when I use it in the cp2k, it will always have the mistakes, e.g.,geometry wrong. I assume, maybe the potential is not so accurate or not suitble for cp2k. So how could I deal with this problem? Please find one of my inputs in the attachment.

Thank you for your time!
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