[Pw_forum] Technique for converging Ecut and K-points?

[Nicola Marzari]

On 27/02/2013 18:43, Ben Palmer wrote:
> Dear Stefano,
>
> I've just finished running the calculations, and I've quickly put the
> results into excel.   K-points were 6,8,10,12,14,16,18.
>
> Energy v K-points:


1) I'd plot as a function of smearing, not of k-points.

2) forces rather than energies are much more interesting.

3) read chap 4 of http://theossrv1.epfl.ch/index.php?n=Main.Theses

			nic



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Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL