[CP2K:5479] How to calculate charge difference along the axis perpendicular to the surface

hut... at chem.uzh.ch hut... at chem.uzh.ch
Mon Jun 30 11:47:34 UTC 2014


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
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-----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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