Urgent repost: Multiplicity not specified
donaldduc... at gmail.com
Fri Jan 20 11:35:00 UTC 2017
Thanks a lot! That's what I wanted to hear. I just needed some confirmation.
Many thanks for your replies,
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
> Help is very much appreciated.
> Many thanks in advance,
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