[CP2K:1209] Re: hybrid DFT for bulk

Teodoro Laino teodor... at gmail.com
Sat Jul 19 03:28:34 CEST 2008


Dear molecule,

If you consider the gamma point sampling a numerical error.. well..
guess there's not too much one can comment.. but be cautious to do
such claims in a more aggressive audience!

Moreover, keep in mind that Juerg also mentioned the 1/r problem for
the exact exchange.. and since your cell is small.. I wonder.. do you  
consider
that a numerical problem as well?
Maybe you think that the whole story of long-range interactions is..
a numerical error? Eager to know your point of view..

cheers,
Lost_somewhere_with_more_than_6_hours_delay.

On 18 Jul 2008, at 23:09, molecule wrote:

> However, the behavior looks more like a bug rather than the
> numerical errors caused by \Gamma-only sampling and the
> minimum images.

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