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

[Yanyan Zhang]

Hi  Marcella


OK. Thank you very much.



Yanyan


在2021年7月19日星期一 UTC+8 下午7:05:30<Marcella Iannuzzi> 写道：

>
> 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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