[CP2K:5480] How to calculate charge difference along the axis perpendicular to the surface

[SRKC Sharma Yamijala]

Thank you Prof. Hutter.

I will try that.

Sincerely,
Sharma.








********************************************************
*Chaitanya Sharma,*
*Prof. Bala and Prof. Pati'*s groups,
Chemistry and Physics Materials unit,
JNCASR, BANGLORE,
Lab:: (080-2208) 2581, 2809
https://sites.google.com/site/sharmasrkcyamijala/
*********************************************************


On Mon, Jun 30, 2014 at 5:17 PM, <hut... at chem.uzh.ch> wrote:

> Hi
>
> I would use the cube file of the total density (electrons + smeared cores).
> You get it with
>
>   CP2K_INPUT / FORCE_EVAL / DFT / PRINT / TOT_DENSITY_CUBE
>
> Then you have to find out about the format of the cube file,
> write a small program to do the XY integration, and you are done.
>
> regards
>
> Juerg Hutter
> --------------------------------------------------------------
> Juerg Hutter                         Phone : ++41 44 635 4491
> Institut für Chemie C                FAX   : ++41 44 635 6838
> Universität Zürich                   E-mail: hut... at chem.uzh.ch
> Winterthurerstrasse 190
> CH-8057 Zürich, Switzerland
> ---------------------------------------------------------------
>
> -----cp... at googlegroups.com wrote: -----
> To: cp... at googlegroups.com
> From: SRKC Sharma Yamijala
> Sent by: cp... at googlegroups.com
> Date: 06/30/2014 01:22PM
> Subject: [CP2K:5479] How to calculate charge difference along the axis
> perpendicular to the surface
>
> Dear CP2K community,
>
> I have been performing DFT calculations on gold clusters when physisorbed
> on graphene surface. I need to calculate the charge difference along the
> Z-axis (i.e. along the axis perpendicular to the surface of the graphene
> surface) for comparing my results with that of the results published in the
> below paper (They have used Espresso for calculating it).
>
> Could any one suggest how to do it?
>
> PAPER: http://pubs.acs.org/doi/abs/10.1021/ja109663g (figures 2c, 2f of
> the paper)
>
>
> Thanking you in adavance,
> Sincerely,
> Sharma.
>
> P. S.: I have already calculated the electron density difference maps to
> show the charge transfer from the graphene to the cluster. I just want the
> charge difference along the z-axis (may be by averaging the charge along
> the xy-plane).
>
>
>
>
>
>
>
> ********************************************************
> Chaitanya Sharma,
>   Prof. Bala and Prof. Pati's groups,
> Chemistry and Physics Materials unit,
> JNCASR, BANGLORE,
>   Lab:: (080-2208) 2581, 2809
> https://sites.google.com/site/sharmasrkcyamijala/
> *********************************************************
>
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