Missing atoms from CONTCAR file after the simulation run for geometry optimization. Why??

24 April 2020 0 3K Report

I am trying to run geometry optimization of a catalyst structure and a reactant on its surface. AFter the simulation, I observed 10 atoms (2 Oxygen and 8 hydrogen atoms) from the reactant molecule are missing in CONTCAR file. How it is possible? How to solve this problem. Thanks for the help!

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