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

[Marcella Iannuzzi]

Hi Yanyan,

One way to replicate the simulation box is via the MULTIPLE_UNIT_CELL 
keyword in both the CELL section and the TOPOLOGY section.
However, if you are simulating a defective structure that is not optimal, 
because you would replicate the defect as well, creating an array of 
defects. 
You should first replicate the simulation box and coordinates of the 
pristine bulk a proper number of times and then create the defect. 
How many times is a proper number of times depends on your system.

Regards
Marcella

On Saturday, July 17, 2021 at 8:36:28 AM UTC+2 ya... at gmail.com wrote:

> 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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