[CP2K-user] [CP2K:16386] How can I change the reaction temperature in ab initio calculation(DFT)?

wabeck kamakazu10 at gmail.com
Thu Dec 16 12:05:08 UTC 2021


Hi everyone.

I'd like to change or check the (default) reaction temperature, but I 
wasn't able to find related key words in the manual.

Of course there were some key words, but what I found is the temperature 
about MD or smearing and they are useless when I don't use MD and smearing.

Actually, I'm using SCCS, a solvent model and I'd like to know what 
dielectric constants should I use because they change by temperature.

So can anyone tell me how to check the reaction temperature?

Best regards

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