[Pw_forum] Reduced density gradient

[Davide Ceresoli]

On 05/18/2012 07:28 PM, jiayudai wrote:
> Dear Davide,
>
> Thanks for your reply. So, the technique is depended on the choosing the range
> of the density, and we should try different values to get the rquired information.
Dear Jiayu,
     yes it does. An isovalue of 0.5-0.6 au (bohr^-3) is believed
to show dispersion interaction. A lower isovalue, 0.3-0.4 au is
for ionic polarized bonds. Right now this technique will give you
a qualitative description but there is work in progress to make it
quantitative.

> By the way, for the isofurface, it means that only when the density is lower
> than the isofurface value, the contour line will be plotted. Is it correct?
Actually, only points which have the same value as the isovalue will
be plotted. The density can be larger inside the isosurface.

>
> Thanks
>
> Jiayu
>

Best regards,
     Davide