[CP2K-user] [CP2K:20574] Re: Error in the cubecrucncher while doing 1D profile

[Zhaoqun Gao]

Hello, have you solved this problem? I also want to apply an electric field 
like that PCCP paper.

在2024年2月23日星期五 UTC+8 00:00:02<Lakshmi Anil> 写道：

> Dear Marcella,
> Thank you so much. I will try that way.
>
> Kind Regards,
> Lakshmi.
>
> On Thu, Feb 22, 2024 at 2:18 AM Marcella Iannuzzi <marci... at gmail.com> 
> wrote:
>
>> Actually I used a wrong description, it is not an integration interval, 
>> it is used to average the values and  get a smoother profile the 
>> Typical values are the interlayer distances
>> Regards
>> Marcella
>>
>> On Wednesday, February 21, 2024 at 8:35:49 PM UTC+1 lakshmi... at gmail.com 
>> wrote:
>>
>>> Dear Marcella,
>>> Thanks for your reply. As I am not familiar with this command. If I am 
>>> not wrong,for the z direction it should be 3 , but I don't understand what 
>>> I have to give for the integration interval. Could you please explain this 
>>> to me?
>>>
>>> Kind Regards,
>>> Lakshmi.
>>>
>>>
>>> On Wed, Feb 21, 2024 at 1:23 PM Marcella Iannuzzi <marci... at gmail.com> 
>>> wrote:
>>>
>>>> Dear Lakshmi
>>>>
>>>> -1d_profile expects  two arguments an integer (1,2,or 3) to define the 
>>>> direction, and  a real for the integration interval 
>>>>
>>>> Regards
>>>> Marcella
>>>>
>>>> On Wednesday, February 21, 2024 at 6:16:35 PM UTC+1 
>>>> lakshmi... at gmail.com wrote:
>>>>
>>>>> Dear All,
>>>>> I was trying to do the electrostatic potential calculation. As an 
>>>>> initial step, I tried to do for a Ru system with an applied electric field 
>>>>> of 10V and generated the V_Hartree cube file but when I tried to do the 
>>>>> plot by cubecruncher, I got this error message below. Can anyone help me 
>>>>> sort out this? 
>>>>>
>>>>> Thanks,
>>>>> Lakshmi.
>>>>>
>>>> -- 
>>>> 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 view this discussion on the web visit 
>>>> https://groups.google.com/d/msgid/cp2k/09c47514-746c-4d96-a176-a7e242809f98n%40googlegroups.com 
>>>> <https://groups.google.com/d/msgid/cp2k/09c47514-746c-4d96-a176-a7e242809f98n%40googlegroups.com?utm_medium=email&utm_source=footer>
>>>> .
>>>>
>>> -- 
>> 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 view this discussion on the web visit 
>> https://groups.google.com/d/msgid/cp2k/7a603a6c-c70d-43a9-9fc4-d36609eedb5an%40googlegroups.com 
>> <https://groups.google.com/d/msgid/cp2k/7a603a6c-c70d-43a9-9fc4-d36609eedb5an%40googlegroups.com?utm_medium=email&utm_source=footer>
>> .
>>
>

-- 
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+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/923d8ce5-53ec-4e1b-aab7-344296b6e747n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20240816/4a0b686a/attachment.htm>