[CP2K-user] [CP2K:19226] Why my single point energy calculation “CPASSERT failed”?

[Krack Matthias]

Hi Tuan

Try to specify a CUTOFF value in the &NON_LOCAL section, e.g.
&NON_LOCAL
  CUTOFF 300
  …

HTH

Matthias

From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of 团山通讯 <tuanshantongxun at gmail.com>
Date: Thursday, 7 September 2023 at 14:43
To: cp2k <cp2k at googlegroups.com>
Subject: [CP2K:19226] Why my single point energy calculation “CPASSERT failed”?

Hello everyone,

I have met a “CPASSERT failed” problem when calculating the single point energy (B97M-rV / TZV2P-MOLOPT-GTH) of a crystal structure with CP2K2023.1. I just used the primitive cell (5.3*12.3* 26.9) instead of supercell.

By the way, this is not a real crystal structure derived from experimental results, but constructed with software by myself. Before single point energy calculations, I have relaxed the structure with CELL OPT (PBEsol/TZV2P-MOLOPT-GTH) and it looks well. I think there is no problem with the method as well as the software because I have successfully calculated several similar structures with the same method on the same server.

Inp, out and err files are attached.

Does anyone know what's the problem here?



Thanks a lot.



Tuan
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