[CP2K-user] [CP2K:19952] Re: Error in the cubecrucncher while doing 1D profile

[Marcella Iannuzzi]

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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>

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