[Pw_forum] Volumetric data units in CUBE file format

[xiaochuan Ge]

Dear Kayahan,
May I ask you two questions?
1. Which unit did you use for the volum?
2. Did you pay attention that sometimes the value of rho has a sign in
front of it? If you are expecting any normalization rule, you should take
its absolute value.

===================
Dr. Xiaochuan Ge (Giovanni)
Center for Functional Nanomaterials
Brookhaven national laboratory
===================

On 10 November 2014 16:55, Kayahan Saritas <saritaskayahan at gmail.com> wrote:

>  Dear PWSCF users,
>
>   I would like to write a script in order to manipulate cube files that
> are output in quantum espresso. However, although I find general
> information about how cube files are ordered,(
> http://paulbourke.net/dataformats/cube/), but there is not much
> information about the unit of electron charges on each grid point for
> volumetric density. Normally, when I sum all the charge density values on
> grid points in a loop, multiply with volume and divide by number of grid
> points I should have the total number of electrons in the system, but it is
> not working out for me. I would be happy if someone provide some
> information or documentation which tells how to correctly integrate over
> volumetric density in cube files to find total number of electrons.
>
>   Thanks,
>  Kayahan
>
>
>  Saritas Kayahan
>  PhD Student
>  MIT
>  Grossman Group
>  Office: 13-4069
>  Office: +1-617-258-8741
>  Email: kayahan at mit.edu
>
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