I made the graph using the ratio between the parameters x E_tot (trigonal structure), but I would like to know if there is a better way to do this.

  • 2
    $\begingroup$ I think the method you already used by taking a ratio between the two parameters is a good one, you can use another way to plot that relationship between the lattice parameter and the total energy by adopting contour plots, in which the lattice parameters represent the x and y axes, and the total energy represents the contour levels, matplotlib can help you with that. $\endgroup$ Commented Jan 11 at 4:05
  • $\begingroup$ You could also plot the two parameters into the same plot using different scales on the left and the right y-axis, though one has to keep in mind that different axes ranges can "compress" or "expand" curves and suggest trends that do not appear in the data $\endgroup$
    – manju9
    Commented Jan 11 at 14:57
  • $\begingroup$ Another way is to just plot a 3D graph of Energy varying a and c. This is not the best options for viewing on a paper but for viewing it on a computer screen, it can be a good option and the minima can be seen clearly (it is also intuitive than a contour plot). $\endgroup$ Commented Jan 11 at 15:09


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