[CP2K:8468] Average electrostatic potential

Soumya Ghosh ghso... at gmail.com
Tue Dec 6 18:37:14 CET 2016


Thanks.

On Tuesday, December 6, 2016 at 11:31:22 AM UTC-6, jgh wrote:
>
> Hi 
>
> have a look at 
>   
> CP2K_INPUT / FORCE_EVAL / DFT / PRINT / V_HARTREE_CUBE 
>
> Then you have to post process the cube file. 
>
> regards 
>
> Juerg 
> -------------------------------------------------------------- 
> 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 
> <javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
> -----cp... at googlegroups.com <javascript:> wrote: -----To: cp2k <
> cp... at googlegroups.com <javascript:>> 
> From: Soumya Ghosh 
> Sent by: cp... at googlegroups.com <javascript:> 
> Date: 12/06/2016 06:25PM 
> Subject: [CP2K:8468] Average electrostatic potential 
>
> Hi, 
> Can u calculate the average electrostatic potential as function of 
> distance, let's say in the direction normal to the surface, with CP2K? 
>
>
>
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