[CP2K:1962] Re: energy unit in electrostatic potential cube file

[Hanning Chen]

Teo,
  Your answers are really helpful. I visualized the CP2K electrostatic
potential cube file, and atomic unit makes sense.

 Thanks.

Hanning


On Mon, Apr 6, 2009 at 10:40 AM, Teodoro Laino <teodor... at gmail.com>wrote:

>
> 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
> >
> >
> > >
> >
>
>
> >
>
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