Nickel cell optimization

[Alex]

Oh sure, I do realize that. Even without smearing, the size issue makes me 
doubt the value of DFT-MD idea (without sampling the k-space) for a 
metallic system. Or for a non-metallic crystal, for that matter. Hence, the 
testing. There's clearly need for k points, I wonder when this gets 
implemented.


On Wednesday, October 29, 2014 3:12:51 AM UTC-6, Matthias Krack wrote:
>
> 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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