Error in the cubecrucncher while doing 1D profile

[Lakshmi Anil]

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.

[Marcella Iannuzzi]

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

[Lakshmi Anil]

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.

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[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

[Lakshmi Anil]

Dear Marcella,

Thank you so much. I will try that way.

Kind Regards,

Lakshmi.

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[Zhaoqun Gao]

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

[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

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[Zhaoqun Gao]

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