Zero reference level

Matt W MattWa... at gmail.com
Tue Aug 12 21:33:55 CEST 2014


If you plot v_hartree_cube in the dft section you can see what is going on 
- this is the electrostatic potential on a grid that you can view with vmd 
or whatever you like.

For a charge neutral system, the vacuum level (i.e. electrostatic 
potential) should be at 0 (fairly confident for the wavelet Poisson 
solver), or at least a constant if your cell is sufficiently large..

Matt

On Tuesday, August 12, 2014 8:19:54 PM UTC+1, Andrei Buin wrote:
>
> I was wondering what is the vacuum level in NON-PERIODIC calculations ?
>
> Is zero the vacuum level ?
>
> How is it defined ?
>
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