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Can anyone please mension what is the procedure to computationally create clusters such as dimers, trimers, or tetramers for Quantum ESPRESSO calculations.

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    $\begingroup$ The dimer of what? Atom? Molecule? Is the cluster covalently bound or non-covalently bound? $\endgroup$
    – wzkchem5
    Commented Jun 22 at 18:33
  • $\begingroup$ @wzkchem5 Vanadium $\endgroup$
    – Thejan Hasaranga
    Commented Jun 23 at 1:00

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Try basin hopping or minima hopping in ASE https://wiki.fysik.dtu.dk/ase/ase/optimize.html#module-ase.optimize.basin. You can start with a random arrangement of atoms spaced far apart

For small clusters of atoms (or simple molecules) it is probably okay to simply start from very many initial arrangements and minimize each one; cluster/remove duplicates and pick some number of the lowest energy ones.

A fast energy calculation should be fine for this, eg use the XTB calculator in ASE

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