Negative Values in E_DENSITY_CUBE Files

[Matt W]

1e-14 seems a small number. I think you can put this down to numerics.

Maybe decreasing EPS_DEFAULT in the QS section and the STRIDE keyword in 
the E_DENSITY_CUBE section would give more accurate numbers.

Matt

On Wednesday, June 27, 2018 at 8:20:00 PM UTC+1, Brian Day wrote:
>
> I'm trying to generate .cube files of the electron density (probability 
> density). I am using the following lines in my input files (also attached):
>
> &PRINT
>    &MO_CUBES
>       NHOMO -1
>       NLUMO -1
>    &END MO_CUBES
>    &E_DENSITY_CUBE
>    &END E_DENSITY_CUBE
> &END PRINT
>
> I have noticed in the .cube file for the electron density (also attached), 
> there are a number of values which are negative. Is this due to a numerical 
> evaluation, or is there another reason for this that anyone is aware of? 
> The negative values seem to range from -1e-18 to -1e-14, and the positive 
> values seem to range from 1e-18 to 1e-9. Any help would be greatly 
> appreciated!
>
> Thanks and Regards,
>      Brian
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20180627/3c6b9629/attachment.htm>