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calculating box length in charged system part2


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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