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ABSTRACT
Preparation of the input files of nanomaterials for computational codes such as Quantum expresso is not easily optimized especially when nanomaterial is changing the way we do research. VESTA software was employed which converted input files of bulk materials to monolayers structures prepared, which was viewed with BURAL (a QUANTUM EXPRESSO Graphical user interface), a proof of the validity of the files that had been calculated. The WSe2 monolayer had the base cartesian coordinates with the interatomic bond exchanged for covalent bonds, forming the 2D sheet W and Se atoms with different points along the axis that form the honeycomb structure.
