Thermal properties of metals with CP2K

[Ying Zhang]

Hey Alex,
I have the same question and I am brand new user. Do you figure out the way 
to calculate thermodynamic with CP2K now?
Thanks,
Ying

On Thursday, September 11, 2014 at 2:54:41 PM UTC-6, Alex wrote:
>
> 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. http://arxiv.org/abs/cond-mat/0109020 ). 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,
>
> Alex
>
>
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