Main idea of the task!

[tirthbha]

I assume that we will do the following steps to carry out this task: To determine the equilibrium configurations of Na4Cl4 clusters for tetramers and plot their configurations with energies, we can proceed with the following steps:

1. Define the potential energy function for the Na4Cl4 cluster. For our case the potential energy is of the form:
   The potential energy function parameters for the Na4Cl4 cluster are defined as follows:

   • $\ A_{ij} = 423.80 \ eV$
   • $\ \rho = 0.317 \ Å$
   • $\ \frac{e^2}{4 \pi \epsilon_0} = 1.44 \ eV·nm$

2. Initialize the cluster geometry to an ideal case.

3. Use an optimization algorithm to minimize the energy and find the equilibrium configuration. Note: We will use CG algorithm for the optimization. What about you guys?

4. Plot the equilibrium configurations using scatter plots and label them with their energies.

Correction to my views and your suggestions will really be appreciated

[Mosaddeq107]

Thanks, man. I think your steps are right.

[poojashresthacode]

@tirthbha can you explain more about step 4 and 5.

[tirthbha]

@poojashresthacode 4) Just use an efficient algorithm to minimize the system that you have prepared, in fact you can estimate the number of steps required to minimize the potential energy. Just follow the code given in the notebook provided in the CompPhys. 5) This is the final step of our task. You can plot the figure that you have prepared for your task to analyse whether it is the configuration what you are looking for or not. By observing the plot you can adjust the initial positions to their correct places so that you will have optimized system at last.

[uarif]

Thank you, closing th eissue,