Urgent repost: Multiplicity not specified

Marcella Iannuzzi marci... at gmail.com
Fri Jan 20 09:23:41 CET 2017


Dear Julia,

the multiplicity printed in the output at that place is related to the 
atomic calculation performed for each element to generate a proper initial 
guess, when the guess is required to be of ATOMIC type.
This has nothing to do with the multiplicity of your system, if you are 
doing a standard DFT calculation. 
Please use the print out of the spin density or some sort of population 
analysis to verify whether the electrons are correctly distributed .

Regards,
Marcella

On Thursday, January 19, 2017 at 8:21:58 PM UTC+1, donaldducksdaughter 
wrote:
>
> 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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