Dear experts, I am trying to converge my system unitcell structure for k - mesh values. Even though the Free Energy value has converged for less denser mesh, the unit cell parameter has not converged for even 21x21x1 k mesh. The system is a 2D one with 3 atoms in the unit cell. I am attaching the file containing the k values and the corresponding free energy and cell parameter values along with the plotted graph.
please have a look and help me. Is the free energy convergence enough? I have used systems before where I have checked if both the parameters have converged for a given k mesh. Thank you. Regards, Sunetra Das
pse.dat
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