[CP2K:1382] Re: k-point sampling in CP2K

carlo antonio pignedoli c.pig... at gmail.com
Thu Oct 2 08:03:02 UTC 2008

Dear Spak,

If you look the problem from a different side..

if you need to simulate a "large" system and you use, let's say,
a supercell taht is 8x8x8 of a unit cell... maybe gamma point could be enough.

I think that work on metals with cp2k is coming out.
Of course one should always make a lot of tests.

If you want to describe a metal with a small unit cell then.. OK
better to use k-points



On Wed, Oct 1, 2008 at 6:26 PM, spak <spaki... at gmail.com> wrote:
> Dear Teo,
> Thanks. So this means that, CP2K may not be a good choice for metallic
> systems with periodic conditions!?
> Spak
> >

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