[CP2K:1961] energy unit in electrostatic potential cube file

[Teodoro Laino]

If not specified in the on-line input reference, atomic units have to be 
assumed.
Several keywords support different output units. If V_HARTREE_CUBE has 
not yet
this feature (you can check again on the reference input on-line) you 
need just to wait.
Very probably in the next future it will be available.

Regards,
Teo

NUCP2K wrote:
> Dear CP2K group,
>
>   I am a new user of CP2K. I obtained an electrostatic potential cube
> file using directive %V_HARTREE_CUBE% after the wavefunction
> optimization. I am wondering what is the energy unit in the potential
> cube file. Is there any way to change the potential output unit?
> Please see below for my input file.
>
>   Thank you very much.
>
> Hanning Chen
> Postdoctoral Fellow
> Northwestern University, Evanston Illinois 60208
>
> Input File:
>
>  &FORCE_EVAL
>   METHOD Quickstep
>   &DFT
>     &MGRID
>       CUTOFF 280
>     &END MGRID
>     &QS
>       EPS_DEFAULT 1.0E-10
>     &END QS
>     &SCF
>       SCF_GUESS RESTART
>       EPS_SCF 1.0E-6
>       MAX_SCF 1000
>       &OT
>        MINIMIZER DIIS
>        PRECONDITIONER FULL_KINETIC
>       &END OT
>     &END SCF
>     &XC
>       &XC_FUNCTIONAL PADE
>       &END XC_FUNCTIONAL
>     &END XC
>     &PRINT
>      &TOT_DENSITY_CUBE ON
>      &END TOT_DENSITY_CUBE
>      &V_HARTREE_CUBE ON
>      &END V_HARTREE_CUBE
>     &END PRINT
>   &END DFT
>   &SUBSYS
>     &CELL
>       ABC 30.0 30.0 30.0
>     &END CELL
>     &COORD
>       ..................
>     &END COORD
>     &KIND C
>       BASIS_SET SZV-GTH-PADE
>       POTENTIAL GTH-BLYP-q4
>     &END KIND
>   &END SUBSYS
> &END FORCE_EVAL
> &GLOBAL
>   PROJECT TESTING
>   RUN_TYPE ENERGY
> &END GLOBAL
>
>
> >
>