Thermodynamics with CP2K

Tianshu Jiang in Beijing jts2t... at
Thu Dec 7 06:40:15 UTC 2017

Hi Anton,

As far as I know, the Quickstep is used to setup some setting relevant to 
the QM calculation. Maybe you mean FIST.

在 2017年12月7日星期四 UTC+8上午3:13:01,Anton Kudelin写道:
> Hi all,
> I'd like to ask if there is a way to get thermodynamic parameters of 
> periodic structures using Quickstep? A guide how to calculate enthalpies of 
> surface reactions would be very helpful.
> Thanks in advance,
> Anton K.
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