[CP2K-user] [CP2K:17589] IF statement doesn't work.

Youmu youmusplendor at gmail.com
Fri Sep 2 08:18:17 UTC 2022


Dear CP2K all,
I want to make a template .inp file taking the advantage of the IF 
statement, but it seems that I haven't found the right way to use it.
Below is part of my test input file, and the output file showed the 
OPTIMIZER used in the GEO_OPT was BFGS even if I had set ${opt_algo} to CG.
[image: Snipaste_2022-09-02_16-06-07.png]
Can anyone tell me how to use IF statement correctly in CP2K .inp file?
I am using CP2K v7.1 and any reply will be helpful!
Here I attached my test input and output files.

Yours,
Nie

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