Different electron charge densities using parabolic and gcs in MPB model

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Sahar Rabet

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Oct 16, 2025, 6:31:02 AM10/16/25
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Hi everyone,
I have a system of adsorbate on the uncharged metallic surface (Cu). I ran the simulations using the MPB model with "parabolic" correction. When I calculated the planar average of adsorption electron charge density (rho (slab+ads) -rho(slab) - rho(ads)), I saw a really huge backtail on the back of the slab. But when I used the "gcs" correction, this backtail has completely disappeared. I wonder what could be the cause of this huge difference.
I also tried the same environ files with the Pt-CO example from ENVIRON source, I saw  the same difference but with less intensity. I would be thankful for any insight.

p.s. I attached the ENVIRON input files5MF_Cu.pngPt_CO.png
environ_gcs.in
environ_parabolic.in

Eric Read

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Feb 11, 2026, 4:36:28 AM (14 days ago) Feb 11
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Sorry for the late response. I believe the reason why it does not appear in GCS because it is calculated by taking the  1-D analytical solution for GCS and adding it to the system. That backtail is not in the GCS  analytical solution so it does not appear.
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