[QE-users] Unit of macroscopic average in average.x calculations

[jkmodi22]

Dear QE users,

I was trying to calculate the planar-averaged charge density difference for 
heterostructure CdCl2-SiH. I was trying to reproduce Figure 5b) of the 
reference paper "Versatility of the SiH-CdCl2Heterostructure: 
Piezoelectricity, Photocatalysis, and Transistor Applications".

I calculated the planar averaged charge density for the hetero-structure, 
then for monolayer SiH, then for CdCl2.

Then delta_rho(z) was calculated = planar averaged charge density for the 
hetero-structure - planar averaged charge density for SiH - planar averaged 
charge density for CdCl2.

My question is, what is the unit of the third column of average.out files? is 
it e/Bohr? I know the first column is in Bohr.

pp.x page says this :

All output quantities are in ATOMIC (RYDBERG) UNITS unless
otherwise explicitly specified.
All charge densities integrate to the NUMBER of electrons
not to the total charge.
All potentials have the dimension of an energy (e*V, not V).

Therefore, I guessed the third column to be e/Bohr by equation no. 5 of the 
reference paper, which calculates delta_Q(z) as an integral of delta_rho(z)

Thanking you.

Sincerely,

Jainandan Modi
Ph.D. scholar
EE Dept.
IIT Kanpur
India
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