[Pw_forum] Smearing

[Nicola Marzari]

On 10/12/2012 15:58, Manoj Narayanan wrote:
> Hello PWScF users
>                                              I want to know that when I
> am doing a calculations in aluminium  wether i have to go for separate
> convergence tests of ecutwfc and  smearing for bulk Al (FCC) and Al(100)
> surface. Can I use converged values of these obtained from bulk
> calculations directly in surface calculations or not ?
>
> Thanking all in advance
> Manoj Narayan
> Allahabad university
>

I'd say ecutwfc is safe to transfer.

Smearing less so - if there are some surface electronic bands that
require careful sampling, it might require special care. still,
one single test (half the smearing, and then increase the k-points till 
you converge the quantities of interest) should be enough.

			nicola


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