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

Xiao Hang xiaoh... at gmail.com
Wed Feb 11 22:38:52 UTC 2015


Thank you. Maybe I will give it a try in future.

2015-02-11 15:57 GMT-05:00 Teodoro Laino <teodor... at gmail.com>:

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