[Wien] CHARGE DENSITY --> TOTAL CHARGE

[Elias Assmann]

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On 10/08/2015 07:34 PM, prasenjit roy wrote:
> I want to obtain the total number of electron in the unit cell, by
> summing over the total charge density within that unitcell and then
> match that number to the "atomic numbers times the respective
> multiplicity". Since WIen2K is full electron code, I expect these
> two be equal.

I have never tried that, but I would expect the number to depend quite
sensitively on your mesh of r-points.  At least, this is what I saw
when I looked at normalization of Wannier functions on an r-grid.
Since you want also the core electrons, you could actually expect even
larger spikes.

> The system I worked on is : Mn6Fe6Si2P4 (total electron 394 in
> unitcell). When I summed up all the densities over the mesh (I
> chose 74*74*80 points), I obtained ~257050.

However, this I would say sounds more like some missing factor …
Units?  dV?


	Elias


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