Thermal properties of metals with CP2K

Alex nedo... at
Thu Sep 11 20:54:40 UTC 2014

Hi all,

Is there a way with CP2K to calculate things like thermal expansion 
coefficient of a metal, or the electronic part of heat capacity and/or 
conductance? From the theoretical point of view, at least the way I see it, 
this would require calculating the electronic band structure in combination 
with existing theory (e.g. ). It is 
my understanding that CP2K only calculates the electrons' energy at the 
gamma point of the Brillouin zone. Are there any other ways to approach 
this problem with CP2K? I am very new to all of this, so feel free to let 
me know if I am completely off base here.

Thank you,


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