Nickel cell optimization

[Matthias Krack]

I am afraid you might need prohibitively large model systems to get 
reasonable results for such systems without k points. Note, Fermi smearing 
requires diagonalisation which becomes computationally expensive for larger 
systems quite quickly.

Matthias

On Wednesday, 29 October 2014 09:10:34 UTC+1, Alex wrote:
>
> Thanks for the info, this is very useful.
>  
>
>>                                             
>>
>> Concerning your (metallic) system: I assume you know that CP2K has not 
>> yet k points implemented.
>>
>>
>>  
>  I do realize that the electronic energy is sampled at the gamma point, so 
> no transport properties as such. With this input, I want to see if I am 
> able to at least get the thermal expansion coefficient and heat capacity 
> with some degree of accuracy. Do you think it's a realistic goal?
>
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