Difference between different configuration

[pratibha77118]

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 ?

[tirthbha]

Difference in configurations means there are 7 configurations for the tetramers, which includes cubic, hexagon, tetrahedral...

[tirthbha]

@pratibha77118 Following code might help you to start with the initial ideal position:

import numpy as np

# Define the side length 'a' of the cube
a = 1.0  # You can modify this value to whatever is appropriate for your simulation

# Define the positions of Na+ ions at the corners of the cube
# There are 8 corners in a cube, but since we need only 4 Na+ ions,
# we will place them at the corners of the bottom square
Na_positions = np.array([[0, 0, 0],
                         [0, a, 0],
                         [a, 0, 0],
                         [a, a, 0]])

# Define the positions of Cl- ions at the centers of the four upper faces of the cube
# This ensures that the Cl- ions are not at the same level (z-coordinate) as the Na+ ions
Cl_positions = np.array([[a/2, a/2, a],    # Center of the top face
                         [a/2, 0, a/2],    # Center of the front face, upper half
                         [0, a/2, a/2],    # Center of the left face, upper half
                         [a, a/2, a/2]])   # Center of the right face, upper half

# Combine the positions into one array
initial_positions = np.vstack((Na_positions, Cl_positions))

# Output the initial positions
initial_positions

[AhmedCode99]

different initial position of na and cl ions