[CP2K-user] [CP2K:20621] Re: Error in the cubecrucncher while doing 1D profile

[Zhaoqun Gao]

I got that, thank you very much Mr. Muhammad Saleh

在2024年8月18日星期日 UTC+8 01:54:22<Muhammad Saleh> 写道：

> Hi Zhaoqun Gao
>
> Assume your cubecruncher was compiled; you just simply run 
>
> ./cubecruncher.x -i input.cube -o output.cube  -1d_profile 3 0.001
>
> -1d_profile = compute the profile along the cartesian axis
> 3 is the axis direction, which is typically the z axis, while 001 is the 
> integer that defines the smoothness of the smooth profile. For the details 
> you can find here https://www.cp2k.org/tools:cubecruncher or simply run 
> ./cubercruncher.x -help
>
> Best
> MuS
>
> On Sat, Aug 17, 2024 at 4:54 PM Zhaoqun Gao <gzq... at gmail.com> wrote:
>
>> 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.
>>>>>>>
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