[CP2K:3574] Re: Is it possible to study/converge magnetic surfaces? repost..

Valerio Bellini valerio... at unimore.it
Fri Oct 28 15:04:03 CEST 2011


Il 28/10/11 13.16, marci ha scritto:
> Dear Valerio,
>
> If you re speaking of the  '# Total charge and spin" given at the end
> of the population analysis, it should not give always integer numbers
> if the smearing in activated and the calculation is spin polarized.
> If this is not the case, it might be a problem of the version of the
> code. The correct smearing with LSD was implemented early this year.
>
> The rules to choose the parameters are the same as with other codes
> used with metallic systems.
> Consider that the default electronic temperature in cp2k is quite low
> (300K) if compared to typical values used with other codes.
> But you can always increase it from input, and this should help in
> speeding the convergence up.
>
> ciao
> Marcella
>

The version I am using is the one downloaded the 23th of February..
Could be it was prior to the modifications you are pointing to.
I will download the newest version,
Thank you very much,
Valerio



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