[CP2K-user] [CP2K:20745] Re: cp2k V_XC_CUBE

[Lukas C]

Dear CP2K users,

I want to understand the XC contribution to the overall potential in 
detail. Therefore I would like to come back to the Andres' question above. 
I have the same problem. There is no separate cube file for V_XC using:
  &V_XC_CUBE ON
    ADD_LAST NUMERIC
  &END V_XC_CUBE

The section &V_HARTREE_CUBE is set to OFF. If it is ON *v_hartree-1_0.cube 
appears.

I use a PBE0 functional with the following setup:

    &XC
      &XC_FUNCTIONAL
        &PBE
          SCALE_X 1.0
          SCALE_C 1.0
        &END
        &PBE_HOLE_T_C_LR
          CUTOFF_RADIUS 2.0
          SCALE_X 0.0
        &END
      &END XC_FUNCTIONAL
      &HF
        &SCREENING
          EPS_SCHWARZ 1.0E-6
          SCREEN_ON_INITIAL_P Y
        &END
        &MEMORY
          MAX_MEMORY 1000
          EPS_STORAGE_SCALING 0.1
        &END
        &INTERACTION_POTENTIAL
          POTENTIAL_TYPE TRUNCATED
          CUTOFF_RADIUS 2.0
          T_C_G_DATA ${fdir}t_c_g.dat
        &END
        FRACTION 0.00
      &END
    &END XC

Am I missing something? Is there an alternative way to find out the XC 
potential? 
Thanks for your help!

Best,
Lukas

oandr... at gmail.com schrieb am Mittwoch, 14. September 2022 um 17:51:22 
UTC+2:

> Dear Cp2k group, 
>
> I am trying to print both Hartree and xc as cube files. 
>
> I am using 
>
> &V_XC_CUBE
>
> STRIDE 2 2 2
>
> &END V_XC_CUBE
>
>
> &V_HARTREE_CUBE
>
> STRIDE 2 2 2
>
> &END V_HARTREE_CUBE
>
>
> However, I only get the Hartree. cube file. I removed the V_HARTREE_CUBE 
> section and left the V_XC_CUBE but I still get a file as Hartree and not 
> the xc cube file.
>
> is this correct? am I misunderstanding something? should I obtain two 
> independent cube files for Hartree and xc.?
>
> I was wondering if you could give me advice on this.
>
> I am using cp2k 9.1 in daint, 
>
>
> best, 
>
>
> Andres Ortega-Guerrero
>
>
>

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