Urgent repost: Multiplicity not specified

donaldducksdaughter donaldduc... at gmail.com
Fri Jan 20 12:35:00 CET 2017


Thanks a lot! That's what I wanted to hear. I just needed some confirmation.

Many thanks for your replies,

Julia

Am Donnerstag, 19. Januar 2017 20:21:58 UTC+1 schrieb donaldducksdaughter:
>
> Dear all,
>
> I know this question has been asked previously, but not answered in much 
> detail (https://groups.google.com/forum/#!topic/cp2k/u13Wi3zEK_U). Thus, 
> I'm asking again: Why does the cp2k output say the multiplicity is not 
> specified, when I have clearly specified the multiplicity previously in my 
> input file (Multiplicity 1 in the DFT section of the input script)? The S 
> values seem fine. Is cp2k taking the specified multiplicity into account? 
>
> It seems fine that for the first configuration of my geometry optimisation 
> the multiplicity is not specified. However, throughout the entire 
> optimisation the multiplicity remains unspecified, which I find slightly 
> worrying.
>
> Help is very much appreciated.
>
> Many thanks in advance,
>
> Julia
>
>
>
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