[CP2K:3571] Re: Is it possible to study/converge magnetic surfaces? repost..

Valerio Bellini valerio... at unimore.it
Fri Oct 28 10:53:09 UTC 2011

Il 28/10/11 12.42, Dr. Roman Leitsmann ha scritto:
> Dear Marcella,
> I have some (may be stupid) questions about your calculation:
> (1) You are using additional MOs and a certain smearing, right?
> However, in the case of fractional charges the computation of the spin 
> moment is not yet proper working in cp2k (WARNING: S** computation 
> does not yet treat fractional occupied orbitals). So my question is: 
> How have you calculated the spin moment.
> (2) How have you calculated the difference between spin up and spin 
> down channel. In my version of cp2k only integer numbers of electrons 
> are given for each spin channel.
> best
> Roman

Dear Roman and Marcella,

I had the same (maybe stupid) questions myself! ;-)
in the line '# Total charge and spin" there is always an integer total 
spin moment.
maybe that is not where one should look, is it?

Secondly .. 140 iterations.. WOW!!
are there some flag that one should put in the .inp file we should be 
aware of?
And more importantly, are the some general rule (apart from experience) one
can rely on, in the choice of the mixing/number of additional MOs/Fermi 
Dirac temperature?

Thanks again for the preciuos help,

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