[CP2K:1996] electron density cube file after DFTB

[Juerg Hutter]

Hi

in the tight-binding method the basis functions are not
explicitely defined. The definition is implicit in the
overlap and energy integrals.
Therefore there is no way to calculate the electron density
on a grid for these methods.

regards

Juerg Hutter

----------------------------------------------------------
Juerg Hutter                   Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich           E-mail: hut... at pci.uzh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
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On Wed, 15 Apr 2009, Hanning Chen wrote:

> Dear CP2K users,
>  Does anyone know how to print out electron density in Cube format after a
> DFTB calculation?  I specified the output option in my input file as
> follows:
>
>
>  &PRINT
>     &TOT_DENSITY_CUBE ON
>     &END TOT_DENSITY_CUBE
>  &END PRINT
>
> but after the wavefunction optimization was successfully completed, the
> electron density file was not generated. I tried the same calculation with
> regular DFT, and the density file did appear at the same folder as the cp2k
> executable.
>
> Or, is there anyway to extract electron density info from cp2k restart
> files?
>
> Thanks.
>
> Hanning Chen
> Department of Chemistry
> Northwestern University
> Evanston, IL 60208
>
> >
>