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

[团山通讯]

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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