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

[Yanyan Zhang]

Hi  Marcella

Yes. Thanks for your advice.

And I found another question when I tried to calculate NV- center,  Spin 
contamination estimate was not implemented for k-points. 
So I should broaden the supercell. How much should I set the length? Now 
the length of the supercell is  7.5A*7.5A*7.5A

 *** WARNING in qs_scf_post_gpw.F:1776 :: Spin contamination estimate not 
***
 *** implemented for k-points.                                            
***

Yanyan

在2021年7月15日星期四 UTC+8 下午5:22:36<Marcella Iannuzzi> 写道：

> 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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