Urgent repost: Multiplicity not specified

donaldducksdaughter donaldduc... at gmail.com
Thu Jan 19 20:21:58 CET 2017


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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