On 02/07/2015 20:24, paresh rout wrote:
> Hello Sir,
> The units are in mRy. I tried with halving and doubling the F-D smearing
> value and the energy difference remains same (0.06mRy/atom) using
> largest k-point sampling. Can I rely on this F-D smearing (0.00184)
> results now ? I am also doing a convergent test on MV smearing with the
> largest k-point sampling.
>
> Kind Regards
>
> Paresh
>
yes, the results are "computationally" converged - but the difference is
so small
that you cannot draw any conclusions on what the real physical system will
want to do.
nicola
----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL
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