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<p>Dear QE users,<br /><br />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".<br /><br />I calculated the planar averaged charge density for the hetero-structure, then for monolayer SiH, then for CdCl2.<br /><br />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.<br /><br />My question is, <strong>what is the unit of the third column of average.out files?</strong> <strong>is it e/Bohr?</strong> I know the first column is in Bohr. <br /><br />pp.x page says this : </p>
<pre style="color: #222222; font-size: 14px; background-color: #ffffff;">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).</pre>
<p><br />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)</p>
<p><br /><br />Thanking you.<br /><br />Sincerely,<br /><br />Jainandan Modi<br />Ph.D. scholar<br />EE Dept.<br />IIT Kanpur<br />India<br /><br /><br /><br /><br /><br /></p>
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