[Pw_forum] Unit of charge density

Paolo Giannozzi giannozz at democritos.it
Mon Sep 1 10:03:32 CEST 2008


Dong-Hee Lim wrote:

> I was just wondering what unit of charge density is used in Quantum  
> Espresso and Xcrysden viewer.

the viewer just visualizes. Quantum-Espresso uses atomic units
(Rydberg for PWscf, Hartree for CP, unfortunately). The charge
density is not multiplied by "e" if I remember correctly, so it
has the dimensions of 1/V, i.e. 1/(bohr radii)^3

Paolo
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy


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