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

[Xiao Hang]

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
>>
>> --
>> You received this message because you are subscribed to the Google Groups
>> "cp2k" group.
>> To unsubscribe from this group and stop receiving emails from it, send an
>> email to cp2k+uns... at googlegroups.com.
>> To post to this group, send email to cp... at googlegroups.com.
>> Visit this group at http://groups.google.com/group/cp2k.
>> For more options, visit https://groups.google.com/d/optout.
>> <Ion_NonP_NotWork.tar.gz>
>>
>>
>>
>> --
>> You received this message because you are subscribed to a topic in the
>> Google Groups "cp2k" group.
>> To unsubscribe from this topic, visit
>> https://groups.google.com/d/topic/cp2k/0UCkm8izFMo/unsubscribe.
>> To unsubscribe from this group and all its topics, send an email to
>> cp2k+uns... at googlegroups.com.
>> To post to this group, send email to cp... at googlegroups.com.
>> Visit this group at http://groups.google.com/group/cp2k.
>> For more options, visit https://groups.google.com/d/optout.
>>
>
>
> --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an
> email to cp2k+uns... at googlegroups.com.
> To post to this group, send email to cp... at googlegroups.com.
> Visit this group at http://groups.google.com/group/cp2k.
> For more options, visit https://groups.google.com/d/optout.
>
>
>  --
> You received this message because you are subscribed to a topic in the
> Google Groups "cp2k" group.
> To unsubscribe from this topic, visit
> https://groups.google.com/d/topic/cp2k/0UCkm8izFMo/unsubscribe.
> To unsubscribe from this group and all its topics, send an email to
> cp2k+uns... at googlegroups.com.
> To post to this group, send email to cp... at googlegroups.com.
> Visit this group at http://groups.google.com/group/cp2k.
> For more options, visit https://groups.google.com/d/optout.
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20150211/95059086/attachment.htm>