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

[Matt W]

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 
> <javascript:>>:
>
>> it makes sense.. you can try to implement that.
>>
>> On 11 Feb 2015, at 17:17, Xiao Hang <xiao... at gmail.com <javascript:>> 
>> 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 
>> <javascript:>>:
>>
>>> simply.. they are not implemented.
>>>
>>> On 10 Feb 2015, at 23:35, Hang Xiao <xiao... at gmail.com <javascript:>> 
>>> 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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