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From: | Ahmad Reza Motezakker |
Subject: | calculating box length in charged system part2 |
Date: | Fri, 6 Nov 2020 18:57:38 +0000 |
Dear All,
I was going through the tutorial for the charged system Part 2 and I did not understand why in calculation of box length in x and y direction, we take into account all the masses including electrode mass as follows: (box_l = (n_ionpairs * sum(masses.values()) / density)**(1. / 3.)) which masses is : masses = {"Cl": 35.453, "Na": 22.99, "Electrode": 12.01} I really appreciate your help
Best Regards, Ahmad Reza |
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