[CP2K-user] MULTIPLICITY setting doesn’t work in GEO_OPT?

[Marcella Iannuzzi]

Hi ...

Most probably you did not activate LSD in your GEO_OPT run. 
This is what one would deduce from the error message that you report.
Regards
Marcella

On Wednesday, July 14, 2021 at 4:45:30 AM UTC+2 ya... at gmail.com wrote:

> Hi All
>
> I tried to optimize a O2 molecule (triplet) when MULTIPLICITY=1 or 3, 
> respectively. And the result is that their energies were equal. 
> So I used their wfn file to calculate the energy finely. But an error 
> occurred when I used the wfn file whose MULTIPLICITY=3. 
>
>  *******************************************************************************
>  *   
> ___                                                                       *
>  *  /   
> \                                                                      *
>  * 
> [ABORT]                                                                     
> *
>  *  \___/      Restarting an LSD calculation from an LDA wfn only works 
> for    *
>  *    |                         multiplicity=1 
> (singlets).                     *
>  *  
> O/|                                                                        *
>  * /| 
> |                                                                        *
>  * / \                                                          
> qs_mo_io.F:934 *
>
>  *******************************************************************************
>
> Then I closed the SCF_GUASS RESTART,  the calculation completed 
> successfully. 
> and the energy of MULTIPLICITY=3 was really lower than MULTIPLICITY=1.
>
> So I want to confirm if the MULTIPLICITY setting doesn’t work in GEO_OPT?
>
>
>
>
>
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