Proper sign of electrostatic potential in v_hatree.cube file

Hongqian Sang 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 '
> V_HARTREE_CUBE<http://cp2k.berlios.de/manual/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/V_HARTREE_CUBE.html>' 
> 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,
> Regards,
> Malay Kumar Rana
> University of Sassari
> Italy- 07100 
>
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