[CP2K:6144] EXTERNAL_POTENTIAL does not work with semi-empirical methods and SCC-DFTB

[Hang Xiao]

Thank you, Matt.

Using mm charges to generate the efield is such a good idea. I will give it 
a try. 

Best,
Hang 

On Thursday, February 12, 2015 at 2:32:13 AM UTC-5, Matt W wrote:
>
> Hi,
>
> As a short term fix you could probably get what you wanted out of the QMMM 
> code by adding a series of charges that give you the field you want across 
> the QM region. It will take a bit more experimenting with than just adding 
> the external field as you hoped.
>
> QMMM for DFTB has been recently implemented, I think. Any external 
> potential implementation for SE or DFTB would probably be working in a 
> similar spirit to the QMMM.
>
> Matt
>
> On Wednesday, February 11, 2015 at 10:38:53 PM UTC, Hang Xiao wrote:
>>
>> Thank you. Maybe I will give it a try in future. 
>>
>> 2015-02-11 15:57 GMT-05:00 Teodoro Laino <teod... at gmail.com>:
>>
>>> it makes sense.. you can try to implement that.
>>>
>>> On 11 Feb 2015, at 17:17, Xiao Hang <xiao... at gmail.com> wrote:
>>>
>>> Hi Teodoro,
>>>
>>> Thank you for your quick reply. That's kind of pity that these functions 
>>> are not implemented in CP2K. But I still have a question. Is it hard to 
>>> implement or meaningless to do so (semi empirical methods are not suitable 
>>> to deal with polarization induced by external electric field)?
>>>
>>> Best,
>>> Hang
>>>
>>> 2015-02-11 2:05 GMT-05:00 Teodoro Laino <teod... at gmail.com>:
>>>
>>>> simply.. they are not implemented.
>>>>
>>>> On 10 Feb 2015, at 23:35, Hang Xiao <xiao... at gmail.com> wrote:
>>>>
>>>> Hi,
>>>>
>>>> I am trying to apply external electric field to semi-empirical or DFTB 
>>>> calculations. But it does not work. It seems the test system (a OH ion) 
>>>> does not feel the electric field. The input files are uploaded as 
>>>> attachment. Can you tell me what I'm doing wrong? 
>>>>
>>>> Thank you.
>>>> Hang 
>>>>
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>>>> <Ion_NonP_NotWork.tar.gz>
>>>>
>>>>
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>>>
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>>
>>
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