[Pw_forum] Question about electron (pseudo-)charge density calculations in QE

reza vatan rezavatan64 at gmail.com
Thu May 26 01:44:01 CEST 2016

Dear all,

I have one hydrogen molecule in a unit cell repeating in 3D space in such a
way non of the hydrogen molecules can't see each other. I'm trying to
calculate the "electron (pseudo-)charge density" in the entire unit cell
using pp.x. The problem is that when I add the charge density of all meshes
to get the total charge density of the entire unit cell I get different
values depends on the used grid. For instance, when I use 45x45x45 grid I
get 86.25 for charge density, but when I use 72x72x72 I get 353.26.

However, since my unit cell size is 20.37x20.37x20.37 bhor^3 and I have 2
electrons in the unit cell, I think I should get
2/(20.37x20.37x20.37)=0.000236623. Does any one know why I'm not getting
this number?

Thanks in advances,

Reza Vatan,
Electrical Engineering Department,
Arizona State University.
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