[Pw_forum] SCF calculation don' converge for surface slab

[ilyes hamdi]

hi,
did you mean that the calculation has not converged for the first
relaxation step?. anyway try to use the cold smearing for the smearing and
the local-TF for the mixing mode.

Le 12 nov. 2012 09:35, "patriot pershing" <science35 at gmail.com> a écrit :
>
> i talk on energy convergence of the system
>
>
> 2012/11/12 Paolo Giannozzi <giannozz at democritos.it>
>>
>> On Mon, 2012-11-12 at 08:12 +0100, patriot pershing wrote:
>>
>> > however the convergence was failed
>>
>> convergence of what?
>>
>>
>> --
>> Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
>>
>>
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