ERROR spotting for Beta-W lammps INPUT File


Hello, I am literally very new to lammps and Molecular Dynamics in general. My past works revolves within the Density functional theory framework which I use is Quantum Espresso for simulation. That said, I picked up an interest in doing molecular modelling and learning lammps for the past few days.

I managed to create an INPUT file for lammps based on the system I am working on. Right now, I am only using 8 atoms for my unit cell, made up of 7 tungsten atoms and 1 oxygen. Since I have DFT results, structures and data for this material I am trying to replicate via molecular dynamics and perform energy comparison.

Can you spot help spot errors and suggest corrections to make this work? I also read the commands at the lammps website unfortunately, there are still things that left me confused even after reading.
I’ll be atttaching my code below.


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Your post does not include sufficient information for anyone to help you. You have your system construction hidden by using an read data command and don’t give any indication on what happens // what you expect to happen.

Reading commands from the manual is helpful but often not sufficient to understand how to design the simulation. Have you run and understood some of the examples included with LAMMPS? The calculation of elastic constants seems like it might be similar enough to you work to make a good starting point.