[CP2K-user] [CP2K:20575] Re: Error in the cubecrucncher while doing 1D profile

[Muhammad Saleh]

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 <gzqmjyx 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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