Proper sign of electrostatic potential in v_hatree.cube file
wek... at gmail.com
Tue Nov 19 15:39:47 CET 2013
The calculated potential should be the negative of the electrostatic
potential, which makes sense.
On Thursday, September 23, 2010 10:13:03 PM UTC+8, malay rana wrote:
> Dear All:
> While calculating electrostatic potential in cp2k using '
> key word, is the potential written in the corresponding .cube file as
> it is calculated or it is the negative of the calculated potential? I am
> confused with the exact sign of the potential for post processing of
> corresponding .cube file.
> Looking forward to your clarification in this respect.
> Thanks in advance,
> Malay Kumar Rana
> University of Sassari
> Italy- 07100
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