How can we find out the force of interaction between different ions in the silicon supercell from DFT outputs? For example, if we dope silicon bulk with some other element say A, with different ratios and different positions in the supercell, then what will be the force of interaction between two different ions and what will be net force of interaction between all silicon atoms and dopant (A) atoms?
Thank you.
The output file contains xyz components of forces acting on ions. i am afraid that for the second part you will have to take pencil and do standard vector algebra. remember that fancy triangles representing vector addition or subtraction?
What is the role of atomic radii and bond lengths in the formation of covalent bonds between the atoms?
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