[CP2K-user] [CP2K:16832] warning when doing mixed force_eval calculation
Junbo Lu
lujunbo15 at gmail.com
Mon Apr 11 09:10:59 UTC 2022
Hello everyone,
I am using mixed force_eval for thermodynamic integration. But I get an
warning in the output file:
*** WARNING in force_env_methods.F:1090 :: ASSERTION (cond) failed at ***
*** line 1091 Error (0.259964E-11) in computing numerical derivatives ***
*** larger then(0.100000E-11) . ***
How do I solve this warning? The attached are my input and output files.
With my best regards,
Junbo
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