[CP2K-user] [CP2K:17520] UZH potentials and basis - CPASSERT failed

[Krack Matthias (PSI)]

Hi Frank

Your input works for me with CP2K v8.2 and newer. I suggest to use always the most recent CP2k release if possible.

Best

Matthias

From: "cp2k at googlegroups.com" <cp2k at googlegroups.com> on behalf of "mdsimula... at gmail.com" <mdsimulationgroup at gmail.com>
Reply to: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Date: Sunday, 21 August 2022 at 00:03
To: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Subject: Re: [CP2K:17520] UZH potentials and basis - CPASSERT failed

Hi Matthias,

I've also tried version 8.1 and had the same error.  Do you know which version would have the fix?

Thanks,
Frank
On Saturday, August 20, 2022 at 5:16:22 PM UTC-4 Matthias Krack wrote:
Hi Frank

It is possible that this error is caused by a bug<https://github.com/cp2k/cp2k/commit/e0901beed29adda72cbf38980a9f07c76e87032d> in the CP2K version 7.1 which you are using. That bug has been fixed in newer CP2K versions.

Best

Matthias

Von: cp... at googlegroups.com <cp... at googlegroups.com> Im Auftrag von mdsimula... at gmail.com
Gesendet: Samstag, 20. August 2022 18:16
An: cp2k <cp... at googlegroups.com>
Betreff: [CP2K:17518] UZH potentials and basis - CPASSERT failed

Hi

I'm trying to use the BASIS_MOLOPT_UZH and POTENTIAL_UZH for a CuO system.

My inputs and outputs are attached.

I am getting a CPASSERT failed error in "atom_utils.F:2198".

Any ideas on what's going on and a possible fix?

Thanks,
Frank
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