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Difference between different configurations. #26

Closed pratibha77118 closed 9 months ago

pratibha77118 commented 9 months ago

What exactly is the difference between different configuration? It seems that the final potential energy after optimization is different ? Any idea how we start with the initial ideal position ?

Mosaddeq107 commented 9 months ago

The two equilibrium configurations of Na₄Cl₄ clusters for tetramers (n=4) are the square and tetrahedron configurations. The square configuration is the most stable, with a total potential energy of -12.7 eV. The tetrahedron configuration is less stable, with a total potential energy of -11.7 eV. The difference between the two configurations is the arrangement of the ions. The final potential energy of a Na₄Cl₄ cluster after optimization is the lowest possible potential energy for that configuration. The ideal initial position for a Na₄Cl₄ cluster is the arrangement of the ions that corresponds to the configuration with the lowest potential energy.

uarif commented 9 months ago

Different configurations have different potential energy, Because of different distances and stuff,

uarif commented 9 months ago

Closing the issue, if you need anything else, please reopen it.