[CP2K-user] [CP2K:18606] Vibrational analysis CPASSERT failed

[Bram Van der Linden]

Dear all,

I tried a vibrational analysis using the relaxed coordinates which are 
calculated with a geometry optimization (see input file). This results in a 
CPASSERT failed error.
If I use the following coordinates, I don't get this error:
      C 6.92 5.00 5.00
      S 5.35 5.00 5.00
      O 8.10 5.00 5.00
These are the relaxed coordinates, but rounded down to 2 decimals. What 
causes this issue and how can I circumvent it?

Many thanks for the help!

With kind regards,

Bram

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